Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1240. 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-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_at tempt_7.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------------------------------- IRC of chair TS Berry optimitised --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97711 1.20609 0.25694 H -1.30077 2.12576 -0.19826 H -0.82279 1.27779 1.31762 C -1.41257 -0.00003 -0.27761 C -0.97693 -1.20624 0.25661 H -1.80431 0.00013 -1.2796 H -1.30002 -2.12582 -0.19914 H -0.82317 -1.27836 1.31734 C 0.97705 -1.20614 -0.25657 H 1.30088 -2.12554 0.19902 H 0.82282 -1.27829 -1.31724 C 1.41249 0.00013 0.27757 C 0.97699 1.20621 -0.2569 H 1.80465 0.00026 1.27939 H 1.30074 2.12588 0.19825 H 0.82245 1.278 -1.31754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977107 1.206092 0.256937 2 1 0 -1.300774 2.125761 -0.198259 3 1 0 -0.822789 1.277790 1.317617 4 6 0 -1.412566 -0.000030 -0.277613 5 6 0 -0.976931 -1.206240 0.256606 6 1 0 -1.804306 0.000132 -1.279602 7 1 0 -1.300022 -2.125820 -0.199136 8 1 0 -0.823172 -1.278356 1.317336 9 6 0 0.977051 -1.206136 -0.256572 10 1 0 1.300883 -2.125544 0.199023 11 1 0 0.822825 -1.278286 -1.317236 12 6 0 1.412486 0.000129 0.277568 13 6 0 0.976985 1.206215 -0.256900 14 1 0 1.804655 0.000265 1.279393 15 1 0 1.300736 2.125884 0.198246 16 1 0 0.822450 1.277996 -1.317542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074243 1.801501 0.000000 4 C 1.389279 2.130207 2.127304 0.000000 5 C 2.412332 3.378462 2.705533 1.389284 0.000000 6 H 2.121214 2.437447 3.056360 1.075844 2.121277 7 H 3.378449 4.251582 3.756708 2.130214 1.075973 8 H 2.705665 3.756746 2.556146 2.127291 1.074240 9 C 3.146628 4.036512 3.447808 2.676827 2.020246 10 H 4.036384 5.000005 4.164603 3.479627 2.457005 11 H 3.448175 4.165252 4.022937 2.777000 2.391921 12 C 2.676739 3.479441 2.776792 2.879088 2.676766 13 C 2.020521 2.457070 2.392365 2.676828 3.146651 14 H 3.199631 4.042880 2.921813 3.574183 3.199838 15 H 2.457240 2.631553 2.545901 3.479649 4.036609 16 H 2.392187 2.545502 3.106585 2.776706 3.447773 6 7 8 9 10 6 H 0.000000 7 H 2.437495 0.000000 8 H 3.056345 1.801464 0.000000 9 C 3.199628 2.456457 2.392322 0.000000 10 H 4.043147 2.631205 2.545577 1.075986 0.000000 11 H 2.921915 2.544590 3.106489 1.074244 1.801507 12 C 3.573868 3.479168 2.777374 1.389238 2.130049 13 C 3.199397 4.036156 3.448460 2.412351 3.378371 14 H 4.424145 4.042933 2.922633 2.121207 2.437221 15 H 4.042789 4.999884 4.165596 3.378459 4.251428 16 H 2.921340 4.164335 4.023131 2.705637 3.756721 11 12 13 14 15 11 H 0.000000 12 C 2.127309 0.000000 13 C 2.705702 1.389230 0.000000 14 H 3.056332 1.075848 2.121214 0.000000 15 H 3.756788 2.130168 1.075994 2.437431 0.000000 16 H 2.556282 2.127313 1.074242 3.056369 1.801467 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): 4.5907589 4.0338082 2.4716631 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613116697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322420 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65471 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34112 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88003 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12132 1.14693 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48848 1.61269 1.62740 1.67686 Alpha virt. eigenvalues -- 1.77726 1.95845 2.00054 2.28251 2.30809 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373125 0.387638 0.397075 0.438511 -0.112867 -0.042387 2 H 0.387638 0.471753 -0.024074 -0.044474 0.003386 -0.002378 3 H 0.397075 -0.024074 0.474394 -0.049730 0.000558 0.002275 4 C 0.438511 -0.044474 -0.049730 5.303747 0.438413 0.407693 5 C -0.112867 0.003386 0.000558 0.438413 5.373195 -0.042376 6 H -0.042387 -0.002378 0.002275 0.407693 -0.042376 0.468750 7 H 0.003386 -0.000062 -0.000042 -0.044473 0.387632 -0.002378 8 H 0.000554 -0.000042 0.001855 -0.049725 0.397077 0.002274 9 C -0.018457 0.000187 0.000461 -0.055817 0.093373 0.000219 10 H 0.000187 0.000000 -0.000011 0.001085 -0.010556 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006388 -0.021027 0.000397 12 C -0.055801 0.001083 -0.006390 -0.052651 -0.055808 0.000009 13 C 0.093268 -0.010557 -0.020997 -0.055807 -0.018461 0.000215 14 H 0.000215 -0.000016 0.000397 0.000010 0.000218 0.000004 15 H -0.010541 -0.000292 -0.000562 0.001083 0.000187 -0.000016 16 H -0.021006 -0.000563 0.000959 -0.006392 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 -0.018457 0.000187 0.000461 -0.055801 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006390 4 C -0.044473 -0.049725 -0.055817 0.001085 -0.006388 -0.052651 5 C 0.387632 0.397077 0.093373 -0.010556 -0.021027 -0.055808 6 H -0.002378 0.002274 0.000219 -0.000016 0.000397 0.000009 7 H 0.471771 -0.024075 -0.010583 -0.000293 -0.000565 0.001086 8 H -0.024075 0.474384 -0.020997 -0.000563 0.000959 -0.006382 9 C -0.010583 -0.020997 5.373224 0.387647 0.397090 0.438373 10 H -0.000293 -0.000563 0.387647 0.471775 -0.024072 -0.044497 11 H -0.000565 0.000959 0.397090 -0.024072 0.474384 -0.049724 12 C 0.001086 -0.006382 0.438373 -0.044497 -0.049724 5.303730 13 C 0.000187 0.000460 -0.112839 0.003386 0.000557 0.438497 14 H -0.000016 0.000397 -0.042379 -0.002380 0.002274 0.407695 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044481 16 H -0.000011 -0.000005 0.000557 -0.000042 0.001854 -0.049729 13 14 15 16 1 C 0.093268 0.000215 -0.010541 -0.021006 2 H -0.010557 -0.000016 -0.000292 -0.000563 3 H -0.020997 0.000397 -0.000562 0.000959 4 C -0.055807 0.000010 0.001083 -0.006392 5 C -0.018461 0.000218 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112839 -0.042379 0.003385 0.000557 10 H 0.003386 -0.002380 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001854 12 C 0.438497 0.407695 -0.044481 -0.049729 13 C 5.373143 -0.042374 0.387642 0.397090 14 H -0.042374 0.468711 -0.002378 0.002274 15 H 0.387642 -0.002378 0.471756 -0.024079 16 H 0.397090 0.002274 -0.024079 0.474389 Mulliken charges: 1 1 C -0.433362 2 H 0.218421 3 H 0.223835 4 C -0.225085 5 C -0.433406 6 H 0.207316 7 H 0.218435 8 H 0.223841 9 C -0.433445 10 H 0.218411 11 H 0.223858 12 C -0.225011 13 C -0.433412 14 H 0.207348 15 H 0.218411 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008895 4 C -0.017769 5 C 0.008870 9 C 0.008823 12 C -0.017663 13 C 0.008844 APT charges: 1 1 C -0.980241 2 H 0.531901 3 H 0.401467 4 C -0.373729 5 C -0.980266 6 H 0.467444 7 H 0.531748 8 H 0.401598 9 C -0.980237 10 H 0.531854 11 H 0.401505 12 C -0.373771 13 C -0.980236 14 H 0.467565 15 H 0.531933 16 H 0.401466 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046874 4 C 0.093715 5 C -0.046919 9 C -0.046878 12 C 0.093794 13 C -0.046837 Electronic spatial extent (au): = 569.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0001 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6415 ZZ= -36.8766 XY= -0.0011 XZ= 2.0260 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3231 ZZ= 2.0880 XY= -0.0011 XZ= 2.0260 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0102 YYY= 0.0024 ZZZ= 0.0002 XYY= 0.0018 XXY= 0.0027 XXZ= 0.0036 XZZ= -0.0013 YZZ= -0.0017 YYZ= -0.0013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6390 YYYY= -308.2202 ZZZZ= -86.4924 XXXY= -0.0086 XXXZ= 13.2412 YYYX= -0.0032 YYYZ= 0.0013 ZZZX= 2.6541 ZZZY= -0.0004 XXYY= -111.4898 XXZZ= -73.4608 YYZZ= -68.8224 XXYZ= -0.0012 YYXZ= 4.0269 ZZXY= 0.0006 N-N= 2.317613116697D+02 E-N=-1.001863561005D+03 KE= 2.312269403170D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.869 -0.001 69.188 7.398 0.000 45.875 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 -0.000039189 -0.000023971 0.000007683 2 1 -0.000009191 -0.000002169 0.000002565 3 1 0.000005673 0.000003484 -0.000002884 4 6 0.000034820 0.000042819 -0.000014474 5 6 0.000033405 -0.000020745 0.000008954 6 1 0.000002423 -0.000004390 -0.000007154 7 1 -0.000049797 -0.000003852 0.000009409 8 1 0.000017335 -0.000000090 0.000001309 9 6 -0.000039246 -0.000025721 -0.000016242 10 1 0.000002801 -0.000011509 -0.000009887 11 1 0.000011814 0.000001323 0.000000695 12 6 0.000029851 0.000047455 0.000022230 13 6 0.000004863 0.000004735 -0.000014568 14 1 -0.000010678 0.000002476 0.000006479 15 1 0.000000685 -0.000004300 0.000004515 16 1 0.000004430 -0.000005544 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049797 RMS 0.000018906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954329 1.209578 0.253713 2 1 0 -1.300868 2.124648 -0.196088 3 1 0 -0.833315 1.280185 1.320420 4 6 0 -1.412560 -0.006973 -0.277618 5 6 0 -0.999700 -1.202757 0.259822 6 1 0 -1.804278 -0.002752 -1.279614 7 1 0 -1.299902 -2.126933 -0.201303 8 1 0 -0.812625 -1.275947 1.314543 9 6 0 0.999833 -1.202656 -0.259795 10 1 0 1.300804 -2.126664 0.201191 11 1 0 0.812286 -1.275896 -1.314433 12 6 0 1.412492 -0.006816 0.277568 13 6 0 0.954215 1.209694 -0.253677 14 1 0 1.804653 -0.002617 1.279396 15 1 0 1.300826 2.124765 0.196074 16 1 0 0.832991 1.280385 -1.320353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076923 0.000000 3 H 1.075869 1.797643 0.000000 4 C 1.404380 2.136101 2.132141 0.000000 5 C 2.412769 3.371970 2.705097 1.374480 0.000000 6 H 2.131490 2.439934 3.057593 1.075852 2.111214 7 H 3.385079 4.251583 3.760558 2.124322 1.075574 8 H 2.706155 3.752923 2.556222 2.122543 1.073680 9 C 3.146635 4.045767 3.467277 2.692511 2.065946 10 H 4.027268 5.000017 4.172979 3.476303 2.479789 11 H 3.428934 4.156899 4.022934 2.763166 2.401441 12 C 2.661208 3.482788 2.790620 2.879088 2.692445 13 C 1.974838 2.434308 2.382858 2.661292 3.146646 14 H 3.183303 4.043089 2.933622 3.574180 3.216249 15 H 2.434464 2.631084 2.555783 3.482981 4.045848 16 H 2.382690 2.555407 3.122540 2.790535 3.467233 6 7 8 9 10 6 H 0.000000 7 H 2.435014 0.000000 8 H 3.055168 1.805382 0.000000 9 C 3.216028 2.479211 2.401857 0.000000 10 H 4.042934 2.631667 2.535715 1.075584 0.000000 11 H 2.910071 2.534691 3.090606 1.073684 1.805428 12 C 3.573855 3.475815 2.763540 1.374438 2.124161 13 C 3.183057 4.027016 3.429205 2.412789 3.385013 14 H 4.424128 4.042703 2.910798 2.111146 2.434741 15 H 4.042976 4.999863 4.157221 3.371965 4.251432 16 H 2.933136 4.172687 4.023128 2.705201 3.760575 11 12 13 14 15 11 H 0.000000 12 C 2.122563 0.000000 13 C 2.706197 1.404328 0.000000 14 H 3.055156 1.075856 2.131491 0.000000 15 H 3.752971 2.136060 1.076926 2.439915 0.000000 16 H 2.556371 2.132149 1.075867 3.057600 1.797609 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): 4.5906637 4.0329811 2.4713368 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7601341156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000012 -0.000017 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620541524 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.93D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012641438 0.002317651 -0.001537478 2 1 -0.000005161 -0.000195515 0.000168637 3 1 -0.000393680 0.000070824 -0.000255320 4 6 -0.000024799 -0.003513676 -0.000367656 5 6 -0.012518985 0.001206302 0.002201009 6 1 -0.000046371 -0.000137958 0.000007189 7 1 -0.000107641 0.000086591 -0.000001067 8 1 0.000510347 0.000160732 -0.000495507 9 6 0.012513862 0.001200386 -0.002210436 10 1 0.000062064 0.000078269 0.000000835 11 1 -0.000481238 0.000161235 0.000498351 12 6 0.000089652 -0.003509943 0.000375141 13 6 -0.012678381 0.002342198 0.001532080 14 1 0.000038838 -0.000130919 -0.000008190 15 1 -0.000003985 -0.000197725 -0.000161373 16 1 0.000404040 0.000061550 0.000253787 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678381 RMS 0.003787891 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 = 0.000006086 at pt 1 Maximum DWI gradient std dev = 0.024452214 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # 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 -0.931415 1.213437 0.250344 2 1 0 -1.301426 2.123264 -0.193454 3 1 0 -0.841211 1.282176 1.321392 4 6 0 -1.412475 -0.013470 -0.278076 5 6 0 -1.022497 -1.200106 0.263204 6 1 0 -1.805874 -0.005447 -1.279362 7 1 0 -1.302909 -2.127790 -0.202136 8 1 0 -0.801079 -1.273214 1.310393 9 6 0 1.022619 -1.199999 -0.263196 10 1 0 1.303271 -2.127637 0.202114 11 1 0 0.801094 -1.273156 -1.310346 12 6 0 1.412486 -0.013309 0.278040 13 6 0 0.931268 1.213558 -0.250316 14 1 0 1.806072 -0.005244 1.279251 15 1 0 1.301221 2.123400 0.193495 16 1 0 0.841004 1.282329 -1.321361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077799 0.000000 3 H 1.077036 1.792760 0.000000 4 C 1.419840 2.141290 2.136198 0.000000 5 C 2.415294 3.366173 2.704505 1.361312 0.000000 6 H 2.142511 2.442349 3.058181 1.075825 2.102475 7 H 3.392129 4.251062 3.763265 2.118518 1.075068 8 H 2.706312 3.748062 2.555729 2.117544 1.072835 9 C 3.147482 4.055876 3.485107 2.708830 2.111776 10 H 4.019816 5.001107 4.180718 3.474991 2.504644 11 H 3.408883 4.147735 4.019071 2.748142 2.409747 12 C 2.645665 3.486054 2.801074 2.879179 2.708847 13 C 1.928795 2.411581 2.369948 2.645657 3.147486 14 H 3.168228 4.044250 2.944034 3.575526 3.234323 15 H 2.411624 2.631255 2.563167 3.486078 4.055886 16 H 2.369909 2.563074 3.132729 2.801019 3.485106 6 7 8 9 10 6 H 0.000000 7 H 2.432638 0.000000 8 H 3.053470 1.808280 0.000000 9 C 3.234181 2.504517 2.409859 0.000000 10 H 4.045398 2.637346 2.527174 1.075077 0.000000 11 H 2.899023 2.526927 3.071683 1.072823 1.808273 12 C 3.575389 3.474906 2.748270 1.361311 2.118508 13 C 3.168099 4.019760 3.408940 2.415319 3.392147 14 H 4.426359 4.045426 2.899303 2.102470 2.432609 15 H 4.044173 5.001063 4.147784 3.366179 4.251046 16 H 2.943823 4.180662 4.019125 2.704561 3.763314 11 12 13 14 15 11 H 0.000000 12 C 2.117543 0.000000 13 C 2.706354 1.419835 0.000000 14 H 3.053456 1.075824 2.142507 0.000000 15 H 3.748100 2.141273 1.077797 2.442308 0.000000 16 H 2.555821 2.136200 1.077040 3.058167 1.792759 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): 4.5883052 4.0306538 2.4695315 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7438315632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= -0.000008 -0.000010 0.000003 Rot= 1.000000 0.000001 -0.000047 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623957472 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 9.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 299 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 0.022864892 0.003814501 -0.003349203 2 1 0.000087041 -0.000253483 0.000248366 3 1 -0.000529524 0.000134346 -0.000222651 4 6 0.000000551 -0.005624855 -0.000697447 5 6 -0.022666047 0.001873222 0.003949896 6 1 -0.000163666 -0.000213331 0.000035089 7 1 -0.000357892 0.000013833 0.000005226 8 1 0.000829682 0.000256156 -0.000678921 9 6 0.022669841 0.001873869 -0.003943057 10 1 0.000350541 0.000018405 -0.000006076 11 1 -0.000827466 0.000256191 0.000670062 12 6 0.000010051 -0.005626630 0.000700732 13 6 -0.022869604 0.003808650 0.003342962 14 1 0.000159424 -0.000213528 -0.000032591 15 1 -0.000088742 -0.000251473 -0.000247401 16 1 0.000530919 0.000134128 0.000225012 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869604 RMS 0.006817812 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 = 0.000017039 at pt 18 Maximum DWI gradient std dev = 0.017269354 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # 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 -0.908335 1.217111 0.246685 2 1 0 -1.300291 2.121723 -0.191127 3 1 0 -0.846491 1.283842 1.321102 4 6 0 -1.412404 -0.019053 -0.278765 5 6 0 -1.045442 -1.198176 0.266899 6 1 0 -1.808363 -0.007608 -1.278956 7 1 0 -1.308794 -2.128629 -0.202006 8 1 0 -0.790798 -1.270605 1.305805 9 6 0 1.045565 -1.198064 -0.266892 10 1 0 1.309108 -2.128475 0.201993 11 1 0 0.790842 -1.270542 -1.305774 12 6 0 1.412422 -0.018891 0.278733 13 6 0 0.908187 1.217228 -0.246660 14 1 0 1.808521 -0.007405 1.278866 15 1 0 1.300068 2.121864 0.191170 16 1 0 0.846295 1.283995 -1.321071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078718 0.000000 3 H 1.078262 1.787405 0.000000 4 C 1.434672 2.145500 2.139478 0.000000 5 C 2.419259 3.361021 2.703948 1.350089 0.000000 6 H 2.153501 2.444495 3.058323 1.075776 2.095033 7 H 3.399362 4.250374 3.765440 2.113514 1.074695 8 H 2.706341 3.742764 2.555100 2.112733 1.072108 9 C 3.148739 4.065681 3.501636 2.726136 2.158064 10 H 4.013975 5.002768 4.188426 3.476696 2.532503 11 H 3.389064 4.137963 4.013255 2.734094 2.418776 12 C 2.629570 3.487378 2.808261 2.879313 2.726159 13 C 1.882323 2.387168 2.353977 2.629555 3.148742 14 H 3.153751 4.044599 2.952658 3.577808 3.253785 15 H 2.387196 2.628311 2.566465 3.487387 4.065687 16 H 2.353946 2.566397 3.137929 2.808212 3.501640 6 7 8 9 10 6 H 0.000000 7 H 2.430662 0.000000 8 H 3.051490 1.810530 0.000000 9 C 3.253668 2.532423 2.418856 0.000000 10 H 4.050914 2.648891 2.522686 1.074696 0.000000 11 H 2.889911 2.522517 3.053184 1.072107 1.810527 12 C 3.577705 3.476653 2.734199 1.350089 2.113506 13 C 3.153648 4.013945 3.389102 2.419280 3.399375 14 H 4.429932 4.050954 2.890131 2.095027 2.430639 15 H 4.044535 5.002743 4.137992 3.361029 4.250362 16 H 2.952494 4.188403 4.013295 2.704000 3.765484 11 12 13 14 15 11 H 0.000000 12 C 2.112736 0.000000 13 C 2.706380 1.434671 0.000000 14 H 3.051484 1.075776 2.153499 0.000000 15 H 3.742803 2.145489 1.078718 2.444462 0.000000 16 H 2.555184 2.139482 1.078262 3.058311 1.787403 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): 4.5849615 4.0266048 2.4666504 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7213431992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= -0.000001 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628946584 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-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= 1.69D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 4.20D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029349229 0.004494159 -0.004765610 2 1 0.000286531 -0.000272521 0.000261357 3 1 -0.000355625 0.000150461 -0.000300668 4 6 0.000101809 -0.006009491 -0.001172245 5 6 -0.029231767 0.001581244 0.005334776 6 1 -0.000314747 -0.000203140 0.000059210 7 1 -0.000881932 -0.000032717 0.000126200 8 1 0.000921612 0.000292736 -0.000777081 9 6 0.029232241 0.001585574 -0.005337714 10 1 0.000879039 -0.000032586 -0.000125569 11 1 -0.000919353 0.000292729 0.000775993 12 6 -0.000096736 -0.006009722 0.001176014 13 6 -0.029350768 0.004488258 0.004763489 14 1 0.000311787 -0.000203007 -0.000057497 15 1 -0.000288054 -0.000272115 -0.000261160 16 1 0.000356733 0.000150141 0.000300505 ------------------------------------------------------------------- Cartesian Forces: Max 0.029350768 RMS 0.008732665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017508 at pt 28 Maximum DWI gradient std dev = 0.010891036 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # 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 -0.885270 1.220437 0.242708 2 1 0 -1.297044 2.120167 -0.189235 3 1 0 -0.848529 1.285165 1.319562 4 6 0 -1.412250 -0.023529 -0.279710 5 6 0 -1.068572 -1.197014 0.270947 6 1 0 -1.811822 -0.009002 -1.278370 7 1 0 -1.319195 -2.129443 -0.200393 8 1 0 -0.782317 -1.268296 1.301076 9 6 0 1.068695 -1.196899 -0.270942 10 1 0 1.319490 -2.129289 0.200385 11 1 0 0.782379 -1.268233 -1.301049 12 6 0 1.412270 -0.023367 0.279680 13 6 0 0.885121 1.220550 -0.242684 14 1 0 1.811957 -0.008798 1.278293 15 1 0 1.296809 2.120310 0.189278 16 1 0 0.848342 1.285315 -1.319535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079651 0.000000 3 H 1.079423 1.781815 0.000000 4 C 1.448475 2.148695 2.141992 0.000000 5 C 2.424555 3.356734 2.703558 1.341046 0.000000 6 H 2.164185 2.446339 3.058112 1.075728 2.089061 7 H 3.406806 4.249683 3.767139 2.109461 1.074429 8 H 2.706388 3.737332 2.554386 2.108351 1.071536 9 C 3.150450 4.075087 3.516546 2.744443 2.204894 10 H 4.010414 5.005590 4.196589 3.482401 2.564557 11 H 3.370121 4.128121 4.005908 2.721914 2.429457 12 C 2.612873 3.486403 2.811552 2.879380 2.744467 13 C 1.835726 2.360935 2.334594 2.612856 3.150452 14 H 3.139823 4.043763 2.958754 3.580935 3.274760 15 H 2.360953 2.621326 2.564661 3.486402 4.075088 16 H 2.334571 2.564612 3.137547 2.811509 3.516553 6 7 8 9 10 6 H 0.000000 7 H 2.429194 0.000000 8 H 3.049465 1.812242 0.000000 9 C 3.274659 2.564496 2.429524 0.000000 10 H 4.060474 2.668948 2.523969 1.074429 0.000000 11 H 2.883757 2.523834 3.036334 1.071534 1.812239 12 C 3.580851 3.482374 2.722005 1.341047 2.109455 13 C 3.139736 4.010393 3.370148 2.424574 3.406818 14 H 4.434895 4.060513 2.883940 2.089056 2.429175 15 H 4.043705 5.005570 4.128137 3.356742 4.249674 16 H 2.958618 4.196578 4.005942 2.703607 3.767182 11 12 13 14 15 11 H 0.000000 12 C 2.108354 0.000000 13 C 2.706424 1.448475 0.000000 14 H 3.049461 1.075728 2.164184 0.000000 15 H 3.737370 2.148688 1.079651 2.446310 0.000000 16 H 2.554466 2.141997 1.079423 3.058103 1.781812 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): 4.5807553 4.0204156 2.4626364 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6882560611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= -0.000001 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634810874 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 8.14D-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= 1.63D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 4.33D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032016392 0.004348034 -0.005686102 2 1 0.000570458 -0.000262218 0.000219080 3 1 -0.000003254 0.000125836 -0.000399922 4 6 0.000275858 -0.005141915 -0.001597860 5 6 -0.032433343 0.000852137 0.006269717 6 1 -0.000462501 -0.000112784 0.000087447 7 1 -0.001562663 -0.000067694 0.000310256 8 1 0.000773966 0.000259056 -0.000796180 9 6 0.032434164 0.000856799 -0.006272179 10 1 0.001561000 -0.000067552 -0.000309928 11 1 -0.000772524 0.000259130 0.000795497 12 6 -0.000273713 -0.005142078 0.001601345 13 6 -0.032016822 0.004342413 0.005684244 14 1 0.000460233 -0.000112656 -0.000086178 15 1 -0.000571395 -0.000262008 -0.000219010 16 1 0.000004144 0.000125499 0.000399773 ------------------------------------------------------------------- Cartesian Forces: Max 0.032434164 RMS 0.009578693 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 = 0.000014771 at pt 33 Maximum DWI gradient std dev = 0.007888794 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25704 # 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 -0.862552 1.223277 0.238477 2 1 0 -1.291448 2.118724 -0.187867 3 1 0 -0.847261 1.286081 1.316995 4 6 0 -1.411972 -0.026880 -0.280875 5 6 0 -1.091948 -1.196510 0.275331 6 1 0 -1.816260 -0.009378 -1.277552 7 1 0 -1.335065 -2.130186 -0.197103 8 1 0 -0.776225 -1.266567 1.296443 9 6 0 1.092072 -1.196392 -0.275328 10 1 0 1.335348 -2.130031 0.197097 11 1 0 0.776297 -1.266503 -1.296419 12 6 0 1.411993 -0.026718 0.280848 13 6 0 0.862403 1.223386 -0.238454 14 1 0 1.816378 -0.009173 1.277484 15 1 0 1.291207 2.118868 0.187910 16 1 0 0.847081 1.286228 -1.316969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080531 0.000000 3 H 1.080453 1.776290 0.000000 4 C 1.460986 2.150998 2.143817 0.000000 5 C 2.430916 3.353377 2.703368 1.334098 0.000000 6 H 2.174245 2.447787 3.057588 1.075695 2.084551 7 H 3.414486 4.249145 3.768465 2.106379 1.074267 8 H 2.706671 3.732135 2.553719 2.104502 1.071102 9 C 3.152673 4.083971 3.529756 2.763698 2.252370 10 H 4.009633 5.010008 4.205684 3.492774 2.601797 11 H 3.352721 4.118765 3.997694 2.712290 2.442465 12 C 2.595735 3.482989 2.810920 2.879290 2.763723 13 C 1.789674 2.333080 2.312207 2.595717 3.152675 14 H 3.126521 4.041507 2.962130 3.584835 3.297339 15 H 2.333092 2.609850 2.557619 3.482983 4.083969 16 H 2.312190 2.557583 3.131862 2.810883 3.529766 6 7 8 9 10 6 H 0.000000 7 H 2.428321 0.000000 8 H 3.047563 1.813510 0.000000 9 C 3.297249 2.601746 2.442524 0.000000 10 H 4.074848 2.699351 2.532365 1.074267 0.000000 11 H 2.881331 2.532251 3.022128 1.071100 1.813507 12 C 3.584763 3.492756 2.712371 1.334098 2.106375 13 C 3.126446 4.009616 3.352741 2.430933 3.414497 14 H 4.441201 4.074886 2.881491 2.084547 2.428306 15 H 4.041455 5.009990 4.118773 3.353386 4.249139 16 H 2.962016 4.205681 3.997726 2.703413 3.768505 11 12 13 14 15 11 H 0.000000 12 C 2.104506 0.000000 13 C 2.706705 1.460987 0.000000 14 H 3.047560 1.075695 2.174244 0.000000 15 H 3.732171 2.150992 1.080531 2.447761 0.000000 16 H 2.553795 2.143822 1.080454 3.057579 1.776288 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): 4.5761674 4.0113625 2.4574163 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6424267560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640962109 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.92D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.031425888 0.003598882 -0.006013808 2 1 0.000840557 -0.000224291 0.000150776 3 1 0.000370422 0.000076762 -0.000466499 4 6 0.000478632 -0.003725063 -0.001858469 5 6 -0.033109441 0.000154187 0.006700994 6 1 -0.000580666 0.000024607 0.000119786 7 1 -0.002272440 -0.000072266 0.000510189 8 1 0.000471590 0.000167292 -0.000741742 9 6 0.033110375 0.000158824 -0.006703035 10 1 0.002271405 -0.000072048 -0.000510060 11 1 -0.000470570 0.000167447 0.000741288 12 6 -0.000478192 -0.003725137 0.001861677 13 6 -0.031425652 0.003593861 0.006012132 14 1 0.000578896 0.000024739 -0.000118807 15 1 -0.000841114 -0.000224210 -0.000150779 16 1 -0.000369691 0.000076414 0.000466359 ------------------------------------------------------------------- Cartesian Forces: Max 0.033110375 RMS 0.009581144 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= -0.0033316769 Current lowest Hessian eigenvalue = 0.0004302398 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011636 at pt 45 Maximum DWI gradient std dev = 0.006457258 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57123 # 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 -0.840664 1.225512 0.234139 2 1 0 -1.283690 2.117480 -0.186997 3 1 0 -0.843055 1.286516 1.313730 4 6 0 -1.411563 -0.029189 -0.282202 5 6 0 -1.115720 -1.196469 0.280002 6 1 0 -1.821659 -0.008540 -1.276430 7 1 0 -1.357163 -2.130693 -0.192043 8 1 0 -0.772980 -1.265690 1.292101 9 6 0 1.115844 -1.196348 -0.280001 10 1 0 1.357439 -2.130536 0.192037 11 1 0 0.773060 -1.265624 -1.292080 12 6 0 1.411584 -0.029028 0.282177 13 6 0 0.840515 1.225618 -0.234117 14 1 0 1.821763 -0.008333 1.276370 15 1 0 1.283445 2.117624 0.187040 16 1 0 0.842880 1.286661 -1.313706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.081316 1.771114 0.000000 4 C 1.472009 2.152581 2.145060 0.000000 5 C 2.437981 3.350905 2.703361 1.328962 0.000000 6 H 2.183359 2.448721 3.056758 1.075683 2.081347 7 H 3.422355 4.248811 3.769480 2.104140 1.074195 8 H 2.707388 3.727518 2.553259 2.101226 1.070797 9 C 3.155578 4.092416 3.541451 2.783891 2.300757 10 H 4.012043 5.016460 4.216233 3.508267 2.645134 11 H 3.337545 4.110574 3.989422 2.705772 2.458396 12 C 2.578527 3.477373 2.806805 2.879007 2.783916 13 C 1.745173 2.304319 2.287782 2.578509 3.155579 14 H 3.114023 4.037866 2.962986 3.589426 3.321630 15 H 2.304327 2.594241 2.546011 3.477364 4.092413 16 H 2.287769 2.545984 3.121826 2.806773 3.541462 6 7 8 9 10 6 H 0.000000 7 H 2.428001 0.000000 8 H 3.045900 1.814437 0.000000 9 C 3.321549 2.645090 2.458449 0.000000 10 H 4.094622 2.741638 2.548879 1.074196 0.000000 11 H 2.883240 2.548779 3.011350 1.070796 1.814435 12 C 3.589364 3.508253 2.705845 1.328962 2.104137 13 C 3.113958 4.012030 3.337562 2.437997 3.422366 14 H 4.448743 4.094657 2.883381 2.081343 2.427987 15 H 4.037820 5.016444 4.110578 3.350914 4.248807 16 H 2.962888 4.216234 3.989452 2.703403 3.769518 11 12 13 14 15 11 H 0.000000 12 C 2.101230 0.000000 13 C 2.707420 1.472011 0.000000 14 H 3.045898 1.075683 2.183358 0.000000 15 H 3.727553 2.152576 1.081312 2.448697 0.000000 16 H 2.553331 2.145065 1.081316 3.056749 1.771112 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): 4.5718522 3.9982661 2.4508003 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5791282808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646970022 A.U. after 11 cycles NFock= 11 Conv=0.19D-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= 4.48D-02 6.68D-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= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.028302458 0.002530997 -0.005717252 2 1 0.001006003 -0.000174359 0.000088747 3 1 0.000642518 0.000014976 -0.000472721 4 6 0.000615668 -0.002299350 -0.001914928 5 6 -0.032131290 -0.000253451 0.006666254 6 1 -0.000657042 0.000172754 0.000154085 7 1 -0.002896099 -0.000033489 0.000683514 8 1 0.000107308 0.000041666 -0.000640541 9 6 0.032132231 -0.000248987 -0.006667910 10 1 0.002895424 -0.000033196 -0.000683510 11 1 -0.000106558 0.000041880 0.000640200 12 6 -0.000616253 -0.002299367 0.001917852 13 6 -0.028301783 0.002526768 0.005715722 14 1 0.000655639 0.000172885 -0.000153315 15 1 -0.001006304 -0.000174356 -0.000088798 16 1 -0.000641923 0.000014630 0.000472599 ------------------------------------------------------------------- Cartesian Forces: Max 0.032132231 RMS 0.008985715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008720 at pt 33 Maximum DWI gradient std dev = 0.005517793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88540 # 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 -0.820255 1.227049 0.229932 2 1 0 -1.274403 2.116442 -0.186465 3 1 0 -0.836665 1.286365 1.310182 4 6 0 -1.411082 -0.030598 -0.283618 5 6 0 -1.140145 -1.196664 0.284903 6 1 0 -1.828002 -0.006359 -1.274933 7 1 0 -1.386085 -2.130677 -0.185226 8 1 0 -0.772946 -1.265904 1.288185 9 6 0 1.140270 -1.196539 -0.284903 10 1 0 1.386356 -2.130517 0.185220 11 1 0 0.773032 -1.265836 -1.288166 12 6 0 1.411103 -0.030437 0.283595 13 6 0 0.820106 1.227151 -0.229911 14 1 0 1.828094 -0.006151 1.274879 15 1 0 1.274155 2.116586 0.186507 16 1 0 0.836496 1.286506 -1.310160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081970 0.000000 3 H 1.082001 1.766520 0.000000 4 C 1.481380 2.153579 2.145820 0.000000 5 C 2.445349 3.349162 2.703466 1.325267 0.000000 6 H 2.191225 2.448983 3.055602 1.075693 2.079197 7 H 3.430283 4.248588 3.770184 2.102531 1.074192 8 H 2.708680 3.723750 2.553159 2.098514 1.070609 9 C 3.159508 4.100754 3.552095 2.805141 2.350526 10 H 4.018007 5.025381 4.228764 3.529183 2.695408 11 H 3.325305 4.104332 3.981992 2.702829 2.477816 12 C 2.561856 3.470157 2.800055 2.878621 2.805165 13 C 1.703597 2.275894 2.262805 2.561840 3.159509 14 H 3.102651 4.033164 2.961889 3.594687 3.347807 15 H 2.275899 2.575705 2.531299 3.470147 4.100750 16 H 2.262795 2.531280 3.108964 2.800029 3.552108 6 7 8 9 10 6 H 0.000000 7 H 2.428061 0.000000 8 H 3.044531 1.815135 0.000000 9 C 3.347734 2.695370 2.477864 0.000000 10 H 4.120217 2.797081 2.574232 1.074193 0.000000 11 H 2.889954 2.574143 3.004601 1.070608 1.815133 12 C 3.594633 3.529173 2.702896 1.325268 2.102528 13 C 3.102595 4.017996 3.325320 2.445364 3.430293 14 H 4.457418 4.120251 2.890080 2.079194 2.428048 15 H 4.033123 5.025366 4.104333 3.349171 4.248585 16 H 2.961805 4.228769 3.982021 2.703506 3.770220 11 12 13 14 15 11 H 0.000000 12 C 2.098518 0.000000 13 C 2.708709 1.481382 0.000000 14 H 3.044529 1.075693 2.191225 0.000000 15 H 3.723783 2.153576 1.081970 2.448962 0.000000 16 H 2.553226 2.145825 1.082002 3.055594 1.766518 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): 4.5685255 3.9793822 2.4424067 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4869453772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652545578 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.70D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.023399840 0.001391538 -0.004855288 2 1 0.001016737 -0.000129303 0.000055321 3 1 0.000754021 -0.000052138 -0.000416811 4 6 0.000570931 -0.001142081 -0.001786674 5 6 -0.030171456 -0.000332611 0.006258302 6 1 -0.000689701 0.000301878 0.000184833 7 1 -0.003348916 0.000052904 0.000802859 8 1 -0.000249387 -0.000090812 -0.000519060 9 6 0.030172321 -0.000328401 -0.006259635 10 1 0.003348456 0.000053255 -0.000802927 11 1 0.000249958 -0.000090559 0.000518788 12 6 -0.000572079 -0.001142057 0.001789294 13 6 -0.023398892 0.001388196 0.004853912 14 1 0.000688582 0.000301998 -0.000184216 15 1 -0.001016872 -0.000129340 -0.000055403 16 1 -0.000753544 -0.000052467 0.000416706 ------------------------------------------------------------------- Cartesian Forces: Max 0.030172321 RMS 0.008015826 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 = 0.000006373 at pt 33 Maximum DWI gradient std dev = 0.005026983 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19952 # 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 -0.802157 1.227817 0.226172 2 1 0 -1.264623 2.115543 -0.185977 3 1 0 -0.829140 1.285477 1.306815 4 6 0 -1.410702 -0.031260 -0.285045 5 6 0 -1.165530 -1.196874 0.289969 6 1 0 -1.835266 -0.002789 -1.273021 7 1 0 -1.422172 -2.129748 -0.176790 8 1 0 -0.776466 -1.267393 1.284790 9 6 0 1.165656 -1.196746 -0.289970 10 1 0 1.422439 -2.129583 0.176783 11 1 0 0.776557 -1.267323 -1.284773 12 6 0 1.410721 -0.031098 0.285024 13 6 0 0.802009 1.227917 -0.226153 14 1 0 1.835348 -0.002579 1.272973 15 1 0 1.264374 2.115686 0.186018 16 1 0 0.828975 1.285615 -1.306794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082497 0.000000 3 H 1.082516 1.762692 0.000000 4 C 1.488941 2.154047 2.146166 0.000000 5 C 2.452598 3.347903 2.703554 1.322651 0.000000 6 H 2.197564 2.448393 3.054092 1.075715 2.077817 7 H 3.438028 4.248223 3.770481 2.101309 1.074236 8 H 2.710610 3.720982 2.553508 2.096345 1.070521 9 C 3.164995 4.109541 3.562354 2.827721 2.402240 10 H 4.027829 5.037162 4.243727 3.555691 2.753243 11 H 3.316778 4.100921 3.976353 2.703962 2.501295 12 C 2.546598 3.462279 2.791847 2.878439 2.827743 13 C 1.666718 2.249547 2.239186 2.546584 3.164997 14 H 3.092911 4.028001 2.959684 3.600706 3.376078 15 H 2.249550 2.556209 2.515599 3.462270 4.109537 16 H 2.239178 2.515584 3.095206 2.791825 3.562367 6 7 8 9 10 6 H 0.000000 7 H 2.428235 0.000000 8 H 3.043466 1.815712 0.000000 9 C 3.376012 2.753209 2.501340 0.000000 10 H 4.151847 2.866501 2.608877 1.074236 0.000000 11 H 2.901862 2.608796 3.002422 1.070520 1.815710 12 C 3.600659 3.555684 2.704024 1.322652 2.101307 13 C 3.092862 4.027820 3.316791 2.452611 3.438037 14 H 4.467157 4.151878 2.901976 2.077814 2.428224 15 H 4.027965 5.037149 4.100921 3.347912 4.248221 16 H 2.959613 4.243734 3.976380 2.703590 3.770515 11 12 13 14 15 11 H 0.000000 12 C 2.096349 0.000000 13 C 2.710636 1.488943 0.000000 14 H 3.043464 1.075715 2.197564 0.000000 15 H 3.721013 2.154044 1.082497 2.448373 0.000000 16 H 2.553571 2.146171 1.082517 3.054084 1.762690 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): 4.5668745 3.9524753 2.4316497 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3451061592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657523315 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.77D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.017577040 0.000368784 -0.003601317 2 1 0.000876663 -0.000098693 0.000058376 3 1 0.000709961 -0.000118947 -0.000315070 4 6 0.000248045 -0.000340239 -0.001522929 5 6 -0.027686622 -0.000176523 0.005587430 6 1 -0.000683364 0.000392350 0.000204634 7 1 -0.003578294 0.000178455 0.000855952 8 1 -0.000556627 -0.000206153 -0.000395886 9 6 0.027687359 -0.000172610 -0.005588495 10 1 0.003577959 0.000178837 -0.000856051 11 1 0.000557074 -0.000205879 0.000395659 12 6 -0.000249417 -0.000340175 0.001525223 13 6 -0.017575964 0.000366326 0.003600109 14 1 0.000682471 0.000392452 -0.000204134 15 1 -0.000876699 -0.000098738 -0.000058479 16 1 -0.000709585 -0.000119245 0.000314978 ------------------------------------------------------------------- Cartesian Forces: Max 0.027687359 RMS 0.006887480 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004926488 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51354 # 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 -0.787276 1.227788 0.223208 2 1 0 -1.255635 2.114669 -0.185142 3 1 0 -0.821652 1.283675 1.304098 4 6 0 -1.410744 -0.031328 -0.286392 5 6 0 -1.192060 -1.196915 0.295095 6 1 0 -1.843386 0.002092 -1.270732 7 1 0 -1.465113 -2.127488 -0.167069 8 1 0 -0.783856 -1.270231 1.282008 9 6 0 1.192186 -1.196783 -0.295097 10 1 0 1.465377 -2.127319 0.167061 11 1 0 0.783952 -1.270158 -1.281992 12 6 0 1.410762 -0.031166 0.286374 13 6 0 0.787129 1.227886 -0.223190 14 1 0 1.843458 0.002303 1.270688 15 1 0 1.255387 2.114811 0.185181 16 1 0 0.821491 1.283810 -1.304078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082898 0.000000 3 H 1.082879 1.759752 0.000000 4 C 1.494583 2.153976 2.146141 0.000000 5 C 2.459309 3.346828 2.703445 1.320811 0.000000 6 H 2.202171 2.446822 3.052236 1.075742 2.076934 7 H 3.445237 4.247365 3.770200 2.100258 1.074300 8 H 2.713147 3.719227 2.554281 2.094695 1.070515 9 C 3.172610 4.119421 3.572903 2.851948 2.456208 10 H 4.041577 5.051972 4.261248 3.587600 2.818513 11 H 3.312721 4.101225 3.973397 2.709725 2.529267 12 C 2.533837 3.454940 2.783567 2.879055 2.851969 13 C 1.636467 2.227267 2.218986 2.533824 3.172612 14 H 3.085415 4.023171 2.957337 3.607695 3.406504 15 H 2.227269 2.538183 2.501370 3.454931 4.119418 16 H 2.218980 2.501360 3.082613 2.783549 3.572917 6 7 8 9 10 6 H 0.000000 7 H 2.428225 0.000000 8 H 3.042678 1.816267 0.000000 9 C 3.406444 2.818483 2.529308 0.000000 10 H 4.189218 2.949477 2.652688 1.074300 0.000000 11 H 2.919187 2.652615 3.005348 1.070514 1.816265 12 C 3.607654 3.587595 2.709782 1.320812 2.100256 13 C 3.085373 4.041570 3.312734 2.459321 3.445246 14 H 4.477905 4.189248 2.919289 2.076931 2.428215 15 H 4.023140 5.051961 4.101226 3.346837 4.247363 16 H 2.957276 4.261256 3.973425 2.703478 3.770231 11 12 13 14 15 11 H 0.000000 12 C 2.094699 0.000000 13 C 2.713171 1.494586 0.000000 14 H 3.042677 1.075742 2.202171 0.000000 15 H 3.719256 2.153973 1.082898 2.446803 0.000000 16 H 2.554338 2.146145 1.082879 3.052228 1.759751 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): 4.5674645 3.9154245 2.4178987 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1267041158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661856940 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-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 9.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.011875792 -0.000413758 -0.002241376 2 1 0.000643660 -0.000082672 0.000091408 3 1 0.000566090 -0.000178924 -0.000196264 4 6 -0.000375141 0.000127536 -0.001184549 5 6 -0.024986345 0.000077153 0.004765196 6 1 -0.000647664 0.000435825 0.000207313 7 1 -0.003566931 0.000319845 0.000843049 8 1 -0.000792389 -0.000286245 -0.000282029 9 6 0.024986932 0.000080744 -0.004766042 10 1 0.003566666 0.000320227 -0.000843151 11 1 0.000792747 -0.000285961 0.000281835 12 6 0.000373787 0.000127653 0.001186504 13 6 -0.011874715 -0.000415438 0.002240348 14 1 0.000646953 0.000435904 -0.000206903 15 1 -0.000643644 -0.000082706 -0.000091522 16 1 -0.000565800 -0.000179183 0.000196185 ------------------------------------------------------------------- Cartesian Forces: Max 0.024986932 RMS 0.005811710 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 = 0.000002427 at pt 33 Maximum DWI gradient std dev = 0.005023726 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82744 # 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 -0.776164 1.227006 0.221287 2 1 0 -1.248532 2.113722 -0.183568 3 1 0 -0.815163 1.280835 1.302367 4 6 0 -1.411645 -0.030961 -0.287563 5 6 0 -1.219595 -1.196666 0.300113 6 1 0 -1.852193 0.008026 -1.268211 7 1 0 -1.513406 -2.123630 -0.156674 8 1 0 -0.795219 -1.274283 1.279918 9 6 0 1.219722 -1.196530 -0.300116 10 1 0 1.513666 -2.123455 0.156664 11 1 0 0.795320 -1.274206 -1.279904 12 6 0 1.411662 -0.030799 0.287547 13 6 0 0.776018 1.227103 -0.221270 14 1 0 1.852256 0.008237 1.268172 15 1 0 1.248284 2.113864 0.183606 16 1 0 0.815006 1.280967 -1.302348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083192 0.000000 3 H 1.083121 1.757701 0.000000 4 C 1.498415 2.153389 2.145804 0.000000 5 C 2.465163 3.345662 2.702978 1.319513 0.000000 6 H 2.205076 2.444343 3.050138 1.075766 2.076319 7 H 3.451543 4.245708 3.769181 2.099227 1.074356 8 H 2.716157 3.718315 2.555295 2.093520 1.070578 9 C 3.182601 4.130815 3.584138 2.877986 2.512079 10 H 4.058706 5.069435 4.280803 3.623992 2.889677 11 H 3.313487 4.105769 3.973665 2.720495 2.561708 12 C 2.524489 3.449283 2.776507 2.881287 2.878005 13 C 1.614040 2.210503 2.203682 2.524478 3.182604 14 H 3.080577 4.019391 2.955638 3.615923 3.438778 15 H 2.210504 2.523670 2.490658 3.449275 4.130812 16 H 2.203678 2.490650 3.072782 2.776494 3.584152 6 7 8 9 10 6 H 0.000000 7 H 2.427807 0.000000 8 H 3.042116 1.816859 0.000000 9 C 3.438724 2.889650 2.561745 0.000000 10 H 4.231133 3.043246 2.704394 1.074357 0.000000 11 H 2.941697 2.704327 3.013719 1.070577 1.816858 12 C 3.615887 3.623989 2.720547 1.319513 2.099225 13 C 3.080540 4.058700 3.313500 2.465174 3.451550 14 H 4.489564 4.231161 2.941789 2.076316 2.427799 15 H 4.019364 5.069426 4.105770 3.345670 4.245707 16 H 2.955587 4.280812 3.973691 2.703008 3.769208 11 12 13 14 15 11 H 0.000000 12 C 2.093523 0.000000 13 C 2.716178 1.498417 0.000000 14 H 3.042115 1.075766 2.205075 0.000000 15 H 3.718341 2.153387 1.083192 2.444326 0.000000 16 H 2.555347 2.145808 1.083121 3.050131 1.757700 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): 4.5705980 3.8675142 2.4008668 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8121852292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665601051 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-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= 1.40D-03 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-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 0.007289047 -0.000918148 -0.001080981 2 1 0.000406844 -0.000074915 0.000137702 3 1 0.000401464 -0.000224933 -0.000091885 4 6 -0.001194943 0.000348028 -0.000835394 5 6 -0.022295969 0.000313138 0.003904329 6 1 -0.000595770 0.000437079 0.000191816 7 1 -0.003346301 0.000441017 0.000774620 8 1 -0.000947814 -0.000322669 -0.000184762 9 6 0.022296411 0.000316393 -0.003904998 10 1 0.003346073 0.000441372 -0.000774708 11 1 0.000948105 -0.000322385 0.000184594 12 6 0.001193754 0.000348214 0.000837018 13 6 -0.007288060 -0.000919243 0.001080131 14 1 0.000595206 0.000437136 -0.000191480 15 1 -0.000406804 -0.000074932 -0.000137820 16 1 -0.000401242 -0.000225153 0.000091817 ------------------------------------------------------------------- Cartesian Forces: Max 0.022296411 RMS 0.004932326 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 = 0.000000849 at pt 33 Maximum DWI gradient std dev = 0.005247185 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14134 # 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 -0.768539 1.225587 0.220411 2 1 0 -1.243620 2.112682 -0.181015 3 1 0 -0.810005 1.276969 1.301680 4 6 0 -1.413790 -0.030302 -0.288482 5 6 0 -1.247733 -1.196093 0.304832 6 1 0 -1.861458 0.014645 -1.265671 7 1 0 -1.564577 -2.118221 -0.146360 8 1 0 -0.810262 -1.279189 1.278539 9 6 0 1.247860 -1.195953 -0.304836 10 1 0 1.564834 -2.118041 0.146348 11 1 0 0.810367 -1.279107 -1.278527 12 6 0 1.413805 -0.030140 0.288468 13 6 0 0.768395 1.225682 -0.220395 14 1 0 1.861512 0.014858 1.265636 15 1 0 1.243372 2.112824 0.181051 16 1 0 0.809851 1.277097 -1.301662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083412 0.000000 3 H 1.083283 1.756366 0.000000 4 C 1.500859 2.152414 2.145257 0.000000 5 C 2.470078 3.344257 2.702100 1.318585 0.000000 6 H 2.206647 2.441303 3.047999 1.075790 2.075819 7 H 3.456769 4.243201 3.767428 2.098176 1.074376 8 H 2.719425 3.717914 2.556262 2.092730 1.070697 9 C 3.194621 4.143654 3.595976 2.905752 2.568984 10 H 4.077984 5.088574 4.301249 3.663322 2.964057 11 H 3.318622 4.114320 3.977009 2.736161 2.598017 12 C 2.518751 3.445868 2.771365 2.885857 2.905770 13 C 1.598899 2.199210 2.193328 2.518743 3.194625 14 H 3.078235 4.016903 2.954866 3.625594 3.472312 15 H 2.199210 2.513209 2.484114 3.445862 4.143652 16 H 2.193325 2.484108 3.066158 2.771355 3.595990 6 7 8 9 10 6 H 0.000000 7 H 2.426956 0.000000 8 H 3.041713 1.817499 0.000000 9 C 3.472263 2.964033 2.598051 0.000000 10 H 4.275701 3.143070 2.761631 1.074376 0.000000 11 H 2.968604 2.761571 3.027379 1.070696 1.817498 12 C 3.625562 3.663321 2.736209 1.318585 2.098175 13 C 3.078204 4.077981 3.318635 2.470087 3.456775 14 H 4.502002 4.275727 2.968687 2.075816 2.426948 15 H 4.016880 5.088567 4.114322 3.344265 4.243201 16 H 2.954822 4.301258 3.977034 2.702127 3.767452 11 12 13 14 15 11 H 0.000000 12 C 2.092733 0.000000 13 C 2.719444 1.500861 0.000000 14 H 3.041713 1.075789 2.206646 0.000000 15 H 3.717937 2.152413 1.083412 2.441287 0.000000 16 H 2.556309 2.145261 1.083283 3.047993 1.756365 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): 4.5762367 3.8102708 2.3809011 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4041623283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668855354 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.93D-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= 1.40D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.004249103 -0.001198770 -0.000276993 2 1 0.000234700 -0.000068509 0.000180440 3 1 0.000275713 -0.000253457 -0.000019538 4 6 -0.002009282 0.000434477 -0.000527773 5 6 -0.019764326 0.000481880 0.003102547 6 1 -0.000539541 0.000412308 0.000164259 7 1 -0.002995503 0.000511098 0.000669302 8 1 -0.001026872 -0.000320469 -0.000109521 9 6 0.019764643 0.000484791 -0.003103075 10 1 0.002995298 0.000511409 -0.000669368 11 1 0.001027112 -0.000320193 0.000109374 12 6 0.002008312 0.000434734 0.000529096 13 6 -0.004248251 -0.001199489 0.000276306 14 1 0.000539095 0.000412349 -0.000163984 15 1 -0.000234655 -0.000068513 -0.000180554 16 1 -0.000275545 -0.000253643 0.000019480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019764643 RMS 0.004262906 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 = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005694701 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45535 # 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 -0.763456 1.223644 0.220390 2 1 0 -1.240374 2.111598 -0.177420 3 1 0 -0.805850 1.272181 1.301871 4 6 0 -1.417347 -0.029440 -0.289126 5 6 0 -1.276106 -1.195223 0.309121 6 1 0 -1.870989 0.021671 -1.263281 7 1 0 -1.616308 -2.111576 -0.136746 8 1 0 -0.828410 -1.284520 1.277798 9 6 0 1.276234 -1.195078 -0.309126 10 1 0 1.616561 -2.111389 0.136732 11 1 0 0.828519 -1.284433 -1.277788 12 6 0 1.417361 -0.029277 0.289114 13 6 0 0.763313 1.223739 -0.220374 14 1 0 1.871037 0.021884 1.263250 15 1 0 1.240127 2.111740 0.177454 16 1 0 0.805699 1.272306 -1.301854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083399 1.755487 0.000000 4 C 1.502465 2.151242 2.144625 0.000000 5 C 2.474187 3.342613 2.700884 1.317914 0.000000 6 H 2.207408 2.438148 3.046030 1.075816 2.075370 7 H 3.461011 4.240068 3.765138 2.097164 1.074354 8 H 2.722722 3.717660 2.556914 2.092206 1.070860 9 C 3.207949 4.157496 3.608012 2.935046 2.626151 10 H 4.098039 5.108267 4.321362 3.704115 3.039178 11 H 3.327067 4.126034 3.982723 2.756153 2.637364 12 C 2.516048 3.444497 2.768057 2.893084 2.935063 13 C 1.589118 2.192008 2.186744 2.516041 3.207954 14 H 3.077716 4.015385 2.954735 3.636753 3.506596 15 H 2.192009 2.505758 2.480967 3.444491 4.157495 16 H 2.186742 2.480963 3.062103 2.768049 3.608026 6 7 8 9 10 6 H 0.000000 7 H 2.425837 0.000000 8 H 3.041412 1.818169 0.000000 9 C 3.506552 3.039158 2.637395 0.000000 10 H 4.321226 3.244416 2.821990 1.074354 0.000000 11 H 2.998911 2.821936 3.045725 1.070860 1.818168 12 C 3.636726 3.704115 2.756197 1.317915 2.097162 13 C 3.077689 4.098037 3.327080 2.474195 3.461016 14 H 4.515099 4.321251 2.998986 2.075368 2.425830 15 H 4.015365 5.108262 4.126037 3.342620 4.240068 16 H 2.954697 4.321371 3.982747 2.700907 3.765159 11 12 13 14 15 11 H 0.000000 12 C 2.092208 0.000000 13 C 2.722738 1.502466 0.000000 14 H 3.041412 1.075816 2.207408 0.000000 15 H 3.717680 2.151240 1.083590 2.438134 0.000000 16 H 2.556954 2.144628 1.083399 3.046024 1.755486 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): 4.5841638 3.7465477 2.3587770 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9248561724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671707971 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-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= 1.44D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516922 -0.001347620 0.000209765 2 1 0.000140117 -0.000060836 0.000212202 3 1 0.000203987 -0.000267331 0.000023212 4 6 -0.002639262 0.000472596 -0.000286312 5 6 -0.017455612 0.000590369 0.002412633 6 1 -0.000484193 0.000379018 0.000133829 7 1 -0.002602216 0.000526661 0.000549458 8 1 -0.001044885 -0.000294247 -0.000057413 9 6 0.017455829 0.000592942 -0.002413049 10 1 0.002602032 0.000526922 -0.000549503 11 1 0.001045083 -0.000293987 0.000057286 12 6 0.002638499 0.000472909 0.000287374 13 6 -0.002516207 -0.001348121 -0.000210312 14 1 0.000483838 0.000379048 -0.000133605 15 1 -0.000140075 -0.000060835 -0.000212308 16 1 -0.000203859 -0.000267490 -0.000023258 ------------------------------------------------------------------- Cartesian Forces: Max 0.017455829 RMS 0.003738580 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006132969 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76951 # 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 -0.759919 1.221239 0.221023 2 1 0 -1.238011 2.110531 -0.172794 3 1 0 -0.802119 1.266558 1.302744 4 6 0 -1.422252 -0.028399 -0.289509 5 6 0 -1.304514 -1.194090 0.312925 6 1 0 -1.880645 0.029000 -1.261124 7 1 0 -1.667166 -2.104052 -0.128189 8 1 0 -0.849066 -1.289954 1.277571 9 6 0 1.304642 -1.193942 -0.312931 10 1 0 1.667416 -2.103860 0.128174 11 1 0 0.849179 -1.289863 -1.277563 12 6 0 1.422264 -0.028236 0.289498 13 6 0 0.759777 1.221333 -0.221009 14 1 0 1.880685 0.029214 1.261097 15 1 0 1.237765 2.110673 0.172826 16 1 0 0.801970 1.266680 -1.302729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083745 0.000000 3 H 1.083492 1.754852 0.000000 4 C 1.503637 2.150020 2.144003 0.000000 5 C 2.477670 3.340788 2.699431 1.317431 0.000000 6 H 2.207764 2.435203 3.044370 1.075851 2.074972 7 H 3.464479 4.236611 3.762564 2.096269 1.074304 8 H 2.725864 3.717275 2.557067 2.091842 1.071057 9 C 3.221896 4.171842 3.619793 2.965635 2.683168 10 H 4.117871 5.127687 4.340268 3.745403 3.113548 11 H 3.337752 4.139995 3.989994 2.779738 2.679033 12 C 2.515512 3.444576 2.766051 2.902847 2.965651 13 C 1.582677 2.187271 2.182518 2.515506 3.221902 14 H 3.078225 4.014249 2.954690 3.649259 3.541327 15 H 2.187271 2.499784 2.479995 3.444571 4.171842 16 H 2.182517 2.479992 3.059671 2.766045 3.619806 6 7 8 9 10 6 H 0.000000 7 H 2.424671 0.000000 8 H 3.041178 1.818847 0.000000 9 C 3.541286 3.113530 2.679062 0.000000 10 H 4.366689 3.344421 2.883788 1.074304 0.000000 11 H 3.031767 2.883740 3.068020 1.071057 1.818846 12 C 3.649235 3.745405 2.779777 1.317432 2.096268 13 C 3.078202 4.117870 3.337766 2.477676 3.464483 14 H 4.528709 4.366713 3.031834 2.074970 2.424665 15 H 4.014232 5.127684 4.139999 3.340795 4.236612 16 H 2.954658 4.340277 3.990018 2.699451 3.762581 11 12 13 14 15 11 H 0.000000 12 C 2.091844 0.000000 13 C 2.725877 1.503638 0.000000 14 H 3.041178 1.075851 2.207764 0.000000 15 H 3.717293 2.150019 1.083745 2.435191 0.000000 16 H 2.557102 2.144005 1.083492 3.044364 1.754851 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): 4.5942094 3.6790857 2.3353045 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4015766137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674219889 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-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= 1.47D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.001606222 -0.001428997 0.000498893 2 1 0.000098864 -0.000053104 0.000234573 3 1 0.000172255 -0.000272717 0.000047451 4 6 -0.003010640 0.000499218 -0.000110249 5 6 -0.015378096 0.000659804 0.001843109 6 1 -0.000429378 0.000347001 0.000106485 7 1 -0.002225225 0.000506011 0.000433298 8 1 -0.001021260 -0.000258499 -0.000024457 9 6 0.015378239 0.000662054 -0.001843434 10 1 0.002225064 0.000506225 -0.000433326 11 1 0.001021424 -0.000258260 0.000024348 12 6 0.003010046 0.000499563 0.000111092 13 6 -0.001605627 -0.001429369 -0.000499326 14 1 0.000429095 0.000347024 -0.000106304 15 1 -0.000098827 -0.000053102 -0.000234667 16 1 -0.000172156 -0.000272852 -0.000047488 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378239 RMS 0.003300963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006332641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08374 # 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 -0.757229 1.218392 0.222202 2 1 0 -1.235949 2.109508 -0.167102 3 1 0 -0.798309 1.260106 1.304191 4 6 0 -1.428294 -0.027172 -0.289661 5 6 0 -1.332861 -1.192718 0.316237 6 1 0 -1.890265 0.036642 -1.259225 7 1 0 -1.716509 -2.095916 -0.120849 8 1 0 -0.871751 -1.295316 1.277736 9 6 0 1.332990 -1.192566 -0.316243 10 1 0 1.716756 -2.095718 0.120834 11 1 0 0.871868 -1.295220 -1.277730 12 6 0 1.428306 -0.027009 0.289652 13 6 0 0.757088 1.218485 -0.222188 14 1 0 1.890299 0.036856 1.259202 15 1 0 1.235704 2.109650 0.167131 16 1 0 0.798162 1.260225 -1.304176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754341 0.000000 4 C 1.504580 2.148818 2.143439 0.000000 5 C 2.480654 3.338817 2.697804 1.317086 0.000000 6 H 2.207924 2.432619 3.043080 1.075892 2.074634 7 H 3.467353 4.233045 3.759883 2.095535 1.074242 8 H 2.728735 3.716587 2.556614 2.091569 1.071275 9 C 3.235993 4.186332 3.630955 2.997255 2.739853 10 H 4.136931 5.146387 4.357458 3.786651 3.186496 11 H 3.349924 4.155545 3.998186 2.806237 2.722511 12 C 2.516373 3.445516 2.764736 2.914750 2.997270 13 C 1.578176 2.183839 2.179638 2.516369 3.235999 14 H 3.079091 4.012936 2.954146 3.662805 3.576283 15 H 2.183839 2.494149 2.480289 3.445512 4.186334 16 H 2.179637 2.480287 3.058152 2.764731 3.630968 6 7 8 9 10 6 H 0.000000 7 H 2.423612 0.000000 8 H 3.040996 1.819510 0.000000 9 C 3.576247 3.186481 2.722537 0.000000 10 H 4.411590 3.441761 2.946087 1.074242 0.000000 11 H 3.066525 2.946045 3.093640 1.071274 1.819509 12 C 3.662784 3.786654 2.806274 1.317087 2.095534 13 C 3.079071 4.136932 3.349937 2.480659 3.467357 14 H 4.542592 4.411613 3.066586 2.074632 2.423607 15 H 4.012921 5.146385 4.155550 3.338823 4.233046 16 H 2.954118 4.357467 3.998208 2.697821 3.759897 11 12 13 14 15 11 H 0.000000 12 C 2.091571 0.000000 13 C 2.728745 1.504582 0.000000 14 H 3.040995 1.075892 2.207924 0.000000 15 H 3.716603 2.148817 1.083890 2.432609 0.000000 16 H 2.556644 2.143441 1.083572 3.043075 1.754340 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): 4.6062916 3.6099292 2.3111386 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 228.8571347971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676434572 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-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= 1.49D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.31D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.001129739 -0.001467686 0.000687928 2 1 0.000083253 -0.000046965 0.000251897 3 1 0.000162359 -0.000274596 0.000062129 4 6 -0.003138135 0.000520068 0.000012940 5 6 -0.013519999 0.000703105 0.001381789 6 1 -0.000373404 0.000318506 0.000083662 7 1 -0.001890084 0.000468696 0.000330355 8 1 -0.000973141 -0.000222281 -0.000004747 9 6 0.013520089 0.000705053 -0.001382040 10 1 0.001889947 0.000468871 -0.000330369 11 1 0.000973278 -0.000222066 0.000004655 12 6 0.003137666 0.000520421 -0.000012279 13 6 -0.001129242 -0.001467973 -0.000688269 14 1 0.000373177 0.000318522 -0.000083517 15 1 -0.000083222 -0.000046966 -0.000251976 16 1 -0.000162281 -0.000274709 -0.000062158 ------------------------------------------------------------------- Cartesian Forces: Max 0.013520089 RMS 0.002919343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006342628 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39801 # 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 -0.754978 1.215113 0.223901 2 1 0 -1.233898 2.108528 -0.160237 3 1 0 -0.794073 1.252766 1.306185 4 6 0 -1.435209 -0.025749 -0.289614 5 6 0 -1.361104 -1.191120 0.319066 6 1 0 -1.899635 0.044630 -1.257601 7 1 0 -1.764149 -2.087323 -0.114790 8 1 0 -0.896135 -1.300538 1.278207 9 6 0 1.361232 -1.190963 -0.319072 10 1 0 1.764393 -2.087120 0.114774 11 1 0 0.896255 -1.300436 -1.278203 12 6 0 1.435219 -0.025585 0.289606 13 6 0 0.754839 1.215205 -0.223888 14 1 0 1.899664 0.044845 1.257581 15 1 0 1.233654 2.108670 0.160265 16 1 0 0.793928 1.252882 -1.306171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083644 1.753901 0.000000 4 C 1.505374 2.147651 2.142949 0.000000 5 C 2.483223 3.336703 2.696016 1.316841 0.000000 6 H 2.207966 2.430449 3.042179 1.075939 2.074360 7 H 3.469758 4.229468 3.757182 2.094959 1.074178 8 H 2.731297 3.715500 2.555496 2.091351 1.071504 9 C 3.249980 4.200783 3.641238 3.029633 2.796129 10 H 4.154983 5.164189 4.372647 3.827562 3.257803 11 H 3.363165 4.172342 4.006883 2.835112 2.767469 12 C 2.518057 3.446880 2.763577 2.928285 3.029647 13 C 1.574821 2.181090 2.177536 2.518054 3.249986 14 H 3.079796 4.011011 2.952567 3.676978 3.611236 15 H 2.181090 2.488280 2.481407 3.446878 4.200785 16 H 2.177535 2.481405 3.057147 2.763573 3.641250 6 7 8 9 10 6 H 0.000000 7 H 2.422725 0.000000 8 H 3.040857 1.820143 0.000000 9 C 3.611203 3.257791 2.767493 0.000000 10 H 4.455657 3.536002 3.008438 1.074178 0.000000 11 H 3.102682 3.008400 3.122162 1.071503 1.820143 12 C 3.676960 3.827566 2.835146 1.316841 2.094958 13 C 3.079779 4.154985 3.363178 2.483228 3.469761 14 H 4.556403 4.455679 3.102737 2.074359 2.422722 15 H 4.010998 5.164188 4.172349 3.336708 4.229469 16 H 2.952544 4.372656 4.006904 2.696030 3.757194 11 12 13 14 15 11 H 0.000000 12 C 2.091352 0.000000 13 C 2.731306 1.505375 0.000000 14 H 3.040857 1.075939 2.207966 0.000000 15 H 3.715513 2.147650 1.084029 2.430441 0.000000 16 H 2.555521 2.142951 1.083644 3.042175 1.753901 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): 4.6203416 3.5404712 2.2867556 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 228.3075675135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678386861 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-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= 1.50D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000867438 -0.001469533 0.000828721 2 1 0.000076526 -0.000042956 0.000266982 3 1 0.000162346 -0.000275145 0.000071704 4 6 -0.003076540 0.000531225 0.000097889 5 6 -0.011865489 0.000725802 0.001011927 6 1 -0.000315669 0.000292558 0.000064632 7 1 -0.001601750 0.000426529 0.000243163 8 1 -0.000913074 -0.000189496 0.000006768 9 6 0.011865544 0.000727475 -0.001012118 10 1 0.001601636 0.000426673 -0.000243168 11 1 0.000913188 -0.000189307 -0.000006844 12 6 0.003076163 0.000531563 -0.000097378 13 6 -0.000867022 -0.001469760 -0.000828988 14 1 0.000315486 0.000292570 -0.000064518 15 1 -0.000076501 -0.000042959 -0.000267046 16 1 -0.000162282 -0.000275239 -0.000071726 ------------------------------------------------------------------- Cartesian Forces: Max 0.011865544 RMS 0.002579965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006287686 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71230 # 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 -0.752938 1.211424 0.226149 2 1 0 -1.231771 2.107580 -0.152046 3 1 0 -0.789176 1.244446 1.308751 4 6 0 -1.442725 -0.024126 -0.289389 5 6 0 -1.389216 -1.189307 0.321432 6 1 0 -1.908489 0.052980 -1.256276 7 1 0 -1.810091 -2.078361 -0.110039 8 1 0 -0.922023 -1.305611 1.278941 9 6 0 1.389345 -1.189147 -0.321439 10 1 0 1.810332 -2.078152 0.110023 11 1 0 0.922146 -1.305504 -1.278939 12 6 0 1.442735 -0.023960 0.289383 13 6 0 0.752800 1.211516 -0.226136 14 1 0 1.908513 0.053196 1.256259 15 1 0 1.231528 2.107722 0.152073 16 1 0 0.789033 1.244560 -1.308737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083711 1.753516 0.000000 4 C 1.506044 2.146517 2.142534 0.000000 5 C 2.485445 3.334432 2.694067 1.316667 0.000000 6 H 2.207911 2.428714 3.041680 1.075988 2.074147 7 H 3.471783 4.225910 3.754501 2.094518 1.074114 8 H 2.733574 3.713966 2.553689 2.091171 1.071737 9 C 3.263736 4.215134 3.650458 3.062503 2.851962 10 H 4.171948 5.181064 4.385664 3.867937 3.327439 11 H 3.377295 4.190273 4.015844 2.865965 2.813731 12 C 2.520150 3.448378 2.762135 2.942934 3.062517 13 C 1.572199 2.178748 2.175925 2.520147 3.263742 14 H 3.079925 4.008142 2.949467 3.691315 3.645919 15 H 2.178748 2.482001 2.483222 3.448376 4.215137 16 H 2.175925 2.483221 3.056466 2.762133 3.650470 6 7 8 9 10 6 H 0.000000 7 H 2.422015 0.000000 8 H 3.040759 1.820735 0.000000 9 C 3.645889 3.327429 2.813752 0.000000 10 H 4.498681 3.627105 3.070660 1.074114 0.000000 11 H 3.139823 3.070627 3.153364 1.071736 1.820734 12 C 3.691298 3.867942 2.865996 1.316668 2.094517 13 C 3.079911 4.171951 3.377309 2.485448 3.471785 14 H 4.569719 4.498702 3.139872 2.074146 2.422012 15 H 4.008131 5.181065 4.190281 3.334436 4.225912 16 H 2.949447 4.385673 4.015864 2.694079 3.754511 11 12 13 14 15 11 H 0.000000 12 C 2.091172 0.000000 13 C 2.733580 1.506045 0.000000 14 H 3.040758 1.075988 2.207911 0.000000 15 H 3.713977 2.146517 1.084163 2.428707 0.000000 16 H 2.553710 2.142536 1.083711 3.041676 1.753516 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): 4.6362508 3.4716536 2.2624916 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 227.7633661631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680106760 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-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= 1.50D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713070 -0.001438186 0.000941229 2 1 0.000071790 -0.000040954 0.000280360 3 1 0.000165982 -0.000274532 0.000077612 4 6 -0.002886282 0.000529498 0.000157150 5 6 -0.010397930 0.000731650 0.000717976 6 1 -0.000257023 0.000267845 0.000048534 7 1 -0.001356527 0.000384798 0.000170839 8 1 -0.000849084 -0.000161001 0.000013440 9 6 0.010397964 0.000733077 -0.000718120 10 1 0.001356435 0.000384918 -0.000170838 11 1 0.000849178 -0.000160838 -0.000013501 12 6 0.002885973 0.000529808 -0.000156760 13 6 -0.000712723 -0.001438368 -0.000941436 14 1 0.000256875 0.000267853 -0.000048445 15 1 -0.000071770 -0.000040959 -0.000280410 16 1 -0.000165927 -0.000274609 -0.000077628 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397964 RMS 0.002276383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006256967 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02659 # 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 -0.750974 1.207358 0.228989 2 1 0 -1.229573 2.106650 -0.142369 3 1 0 -0.783451 1.235063 1.311923 4 6 0 -1.450594 -0.022308 -0.289001 5 6 0 -1.417182 -1.187290 0.323360 6 1 0 -1.916531 0.061677 -1.255289 7 1 0 -1.854394 -2.069080 -0.106618 8 1 0 -0.949313 -1.310544 1.279929 9 6 0 1.417311 -1.187127 -0.323367 10 1 0 1.854632 -2.068867 0.106601 11 1 0 0.949440 -1.310432 -1.279928 12 6 0 1.450603 -0.022141 0.288996 13 6 0 0.750836 1.207449 -0.228977 14 1 0 1.916550 0.061893 1.255275 15 1 0 1.229330 2.106793 0.142394 16 1 0 0.783310 1.235174 -1.311910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753184 0.000000 4 C 1.506605 2.145417 2.142199 0.000000 5 C 2.487384 3.331988 2.691964 1.316544 0.000000 6 H 2.207757 2.427431 3.041592 1.076041 2.073983 7 H 3.473502 4.222370 3.751871 2.094182 1.074052 8 H 2.735625 3.711966 2.551205 2.091023 1.071969 9 C 3.277211 4.229388 3.658488 3.095621 2.907338 10 H 4.187817 5.197042 4.396389 3.907611 3.395428 11 H 3.392271 4.209345 4.024941 2.898510 2.861223 12 C 2.522342 3.449807 2.760062 2.958213 3.095634 13 C 1.570085 2.176714 2.174666 2.522340 3.277218 14 H 3.079130 4.004064 2.944409 3.705339 3.680041 15 H 2.176714 2.475336 2.485759 3.449806 4.229392 16 H 2.174666 2.485758 3.056017 2.760060 3.658498 6 7 8 9 10 6 H 0.000000 7 H 2.421453 0.000000 8 H 3.040697 1.821280 0.000000 9 C 3.680013 3.395420 2.861242 0.000000 10 H 4.540445 3.715149 3.132708 1.074052 0.000000 11 H 3.177590 3.132681 3.187182 1.071969 1.821279 12 C 3.705325 3.907618 2.898539 1.316544 2.094181 13 C 3.079117 4.187821 3.392285 2.487386 3.473503 14 H 4.582079 4.540465 3.177635 2.073982 2.421451 15 H 4.004055 5.197045 4.209354 3.331992 4.222371 16 H 2.944392 4.396398 4.024959 2.691973 3.751879 11 12 13 14 15 11 H 0.000000 12 C 2.091024 0.000000 13 C 2.735629 1.506606 0.000000 14 H 3.040696 1.076041 2.207757 0.000000 15 H 3.711976 2.145417 1.084293 2.427425 0.000000 16 H 2.551222 2.142200 1.083775 3.041589 1.753183 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): 4.6538732 3.4041321 2.2385890 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 227.2314313951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681620899 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.90D-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= 1.49D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-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 0.000616942 -0.001379858 0.001029817 2 1 0.000067282 -0.000040771 0.000291195 3 1 0.000170056 -0.000272144 0.000079927 4 6 -0.002619124 0.000514384 0.000199697 5 6 -0.009100230 0.000724872 0.000486996 6 1 -0.000199301 0.000243565 0.000035063 7 1 -0.001148594 0.000345512 0.000111641 8 1 -0.000785645 -0.000136316 0.000017078 9 6 0.009100251 0.000726083 -0.000487103 10 1 0.001148521 0.000345614 -0.000111637 11 1 0.000785722 -0.000136177 -0.000017126 12 6 0.002618867 0.000514656 -0.000199405 13 6 -0.000616656 -0.001380007 -0.001029975 14 1 0.000199182 0.000243570 -0.000034995 15 1 -0.000067266 -0.000040777 -0.000291234 16 1 -0.000170008 -0.000272207 -0.000079938 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100251 RMS 0.002004939 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006312818 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34088 # 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 -0.748996 1.202951 0.232460 2 1 0 -1.227333 2.105721 -0.131082 3 1 0 -0.776786 1.224560 1.315723 4 6 0 -1.458594 -0.020309 -0.288454 5 6 0 -1.444988 -1.185080 0.324875 6 1 0 -1.923476 0.070679 -1.254679 7 1 0 -1.897122 -2.059518 -0.104536 8 1 0 -0.977962 -1.315345 1.281183 9 6 0 1.445117 -1.184913 -0.324883 10 1 0 1.897357 -2.059301 0.104519 11 1 0 0.978091 -1.315228 -1.281184 12 6 0 1.458602 -0.020142 0.288450 13 6 0 0.748859 1.203042 -0.232448 14 1 0 1.923491 0.070895 1.254666 15 1 0 1.227091 2.105863 0.131106 16 1 0 0.776646 1.224669 -1.315711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083835 1.752908 0.000000 4 C 1.507065 2.144353 2.141949 0.000000 5 C 2.489104 3.329361 2.689728 1.316454 0.000000 6 H 2.207493 2.426619 3.041925 1.076096 2.073855 7 H 3.474977 4.218832 3.749328 2.093922 1.073993 8 H 2.737528 3.709498 2.548093 2.090906 1.072197 9 C 3.290388 4.243562 3.665242 3.128764 2.962244 10 H 4.202599 5.212160 4.404747 3.946432 3.461804 11 H 3.408104 4.229601 4.034110 2.932535 2.909927 12 C 2.524397 3.451021 2.757087 2.973693 3.128777 13 C 1.568346 2.174958 2.173681 2.524395 3.290395 14 H 3.077115 3.998563 2.937033 3.718607 3.713305 15 H 2.174958 2.468388 2.489083 3.451020 4.243567 16 H 2.173681 2.489082 3.055748 2.757086 3.665252 6 7 8 9 10 6 H 0.000000 7 H 2.421005 0.000000 8 H 3.040667 1.821776 0.000000 9 C 3.713280 3.461799 2.909943 0.000000 10 H 4.580720 3.800234 3.194600 1.073993 0.000000 11 H 3.215670 3.194577 3.223642 1.072197 1.821776 12 C 3.718594 3.946439 2.932561 1.316454 2.093921 13 C 3.077105 4.202604 3.408117 2.489105 3.474978 14 H 4.593034 4.580739 3.215710 2.073854 2.421003 15 H 3.998555 5.212162 4.229610 3.329364 4.218833 16 H 2.937018 4.404755 4.034127 2.689736 3.749334 11 12 13 14 15 11 H 0.000000 12 C 2.090906 0.000000 13 C 2.737531 1.507066 0.000000 14 H 3.040666 1.076096 2.207493 0.000000 15 H 3.709505 2.144353 1.084419 2.426614 0.000000 16 H 2.548107 2.141950 1.083835 3.041922 1.752908 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): 4.6730528 3.3383725 2.2152284 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 226.7165313993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682953198 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.90D-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= 1.47D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-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 0.000553750 -0.001302112 0.001092819 2 1 0.000063088 -0.000042280 0.000298217 3 1 0.000172673 -0.000267304 0.000078344 4 6 -0.002315343 0.000487001 0.000230874 5 6 -0.007955383 0.000709811 0.000308694 6 1 -0.000144736 0.000219385 0.000024388 7 1 -0.000972430 0.000309430 0.000064099 8 1 -0.000724782 -0.000114568 0.000018423 9 6 0.007955398 0.000710836 -0.000308773 10 1 0.000972373 0.000309516 -0.000064093 11 1 0.000724846 -0.000114449 -0.000018460 12 6 0.002315128 0.000487232 -0.000230658 13 6 -0.000553515 -0.001302237 -0.001092939 14 1 0.000144640 0.000219385 -0.000024339 15 1 -0.000063075 -0.000042288 -0.000298246 16 1 -0.000172632 -0.000267356 -0.000078352 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955398 RMS 0.001762947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006523128 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65517 # 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 -0.746942 1.198240 0.236578 2 1 0 -1.225081 2.104768 -0.118131 3 1 0 -0.769119 1.212921 1.320144 4 6 0 -1.466539 -0.018151 -0.287749 5 6 0 -1.472615 -1.182681 0.326012 6 1 0 -1.929080 0.079918 -1.254470 7 1 0 -1.938340 -2.049700 -0.103780 8 1 0 -1.007937 -1.320004 1.282724 9 6 0 1.472744 -1.182510 -0.326020 10 1 0 1.938573 -2.049479 0.103763 11 1 0 1.008069 -1.319883 -1.282726 12 6 0 1.466547 -0.017983 0.287745 13 6 0 0.746806 1.198331 -0.236566 14 1 0 1.929091 0.080134 1.254459 15 1 0 1.224838 2.104910 0.118154 16 1 0 0.768981 1.213028 -1.320133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084540 0.000000 3 H 1.083893 1.752692 0.000000 4 C 1.507431 2.143329 2.141788 0.000000 5 C 2.490660 3.326539 2.687400 1.316385 0.000000 6 H 2.207106 2.426293 3.042671 1.076155 2.073750 7 H 3.476261 4.215276 3.746911 2.093713 1.073938 8 H 2.739360 3.706563 2.544434 2.090819 1.072418 9 C 3.303256 4.257661 3.670681 3.161738 3.016669 10 H 4.216315 5.226443 4.410718 3.984264 3.526604 11 H 3.424805 4.251055 4.043319 2.967856 2.959840 12 C 2.526133 3.451907 2.753030 2.989011 3.161749 13 C 1.566891 2.173475 2.172922 2.526132 3.303262 14 H 3.073662 3.991484 2.927091 3.730734 3.745440 15 H 2.173475 2.461287 2.493249 3.451907 4.257666 16 H 2.172921 2.493248 3.055620 2.753029 3.670691 6 7 8 9 10 6 H 0.000000 7 H 2.420629 0.000000 8 H 3.040664 1.822223 0.000000 9 C 3.745418 3.526600 2.959855 0.000000 10 H 4.619293 3.882464 3.256379 1.073938 0.000000 11 H 3.253780 3.256359 3.262792 1.072418 1.822223 12 C 3.730723 3.984272 2.967880 1.316386 2.093713 13 C 3.073653 4.216319 3.424818 2.490661 3.476262 14 H 4.602196 4.619311 3.253816 2.073750 2.420628 15 H 3.991477 5.226446 4.251064 3.326542 4.215278 16 H 2.927078 4.410726 4.043335 2.687406 3.746915 11 12 13 14 15 11 H 0.000000 12 C 2.090819 0.000000 13 C 2.739363 1.507431 0.000000 14 H 3.040664 1.076155 2.207107 0.000000 15 H 3.706570 2.143329 1.084540 2.426289 0.000000 16 H 2.544445 2.141789 1.083893 3.042668 1.752692 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): 4.6936496 3.2746939 2.1925429 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 226.2220301733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684125109 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-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= 1.45D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000508721 -0.001212013 0.001126970 2 1 0.000059655 -0.000045313 0.000300213 3 1 0.000172568 -0.000259490 0.000072691 4 6 -0.002004859 0.000449000 0.000253228 5 6 -0.006947043 0.000690090 0.000174998 6 1 -0.000095479 0.000195241 0.000016836 7 1 -0.000823315 0.000276874 0.000027200 8 1 -0.000667025 -0.000094924 0.000017669 9 6 0.006947053 0.000690957 -0.000175055 10 1 0.000823272 0.000276949 -0.000027194 11 1 0.000667079 -0.000094823 -0.000017695 12 6 0.002004678 0.000449191 -0.000253071 13 6 -0.000508530 -0.001212120 -0.001127059 14 1 0.000095402 0.000195238 -0.000016800 15 1 -0.000059645 -0.000045322 -0.000300234 16 1 -0.000172532 -0.000259533 -0.000072696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947053 RMS 0.001547941 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006982534 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96947 # 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 -0.744773 1.193262 0.241324 2 1 0 -1.222826 2.103759 -0.103553 3 1 0 -0.760458 1.200185 1.325136 4 6 0 -1.474286 -0.015864 -0.286888 5 6 0 -1.500050 -1.180093 0.326814 6 1 0 -1.933183 0.089303 -1.254667 7 1 0 -1.978123 -2.039645 -0.104288 8 1 0 -1.039192 -1.324490 1.284569 9 6 0 1.500179 -1.179919 -0.326822 10 1 0 1.978354 -2.039419 0.104271 11 1 0 1.039326 -1.324364 -1.284572 12 6 0 1.474292 -0.015695 0.286884 13 6 0 0.744637 1.193351 -0.241313 14 1 0 1.933190 0.089519 1.254659 15 1 0 1.222584 2.103901 0.103575 16 1 0 0.760322 1.200290 -1.325125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083948 1.752536 0.000000 4 C 1.507707 2.142346 2.141716 0.000000 5 C 2.492100 3.323515 2.685027 1.316329 0.000000 6 H 2.206589 2.426459 3.043802 1.076218 2.073657 7 H 3.477397 4.211683 3.744658 2.093534 1.073887 8 H 2.741189 3.703174 2.540340 2.090762 1.072630 9 C 3.315808 4.271668 3.674826 3.194379 3.070605 10 H 4.228998 5.239911 4.414367 4.021007 3.589883 11 H 3.442355 4.273660 4.052549 3.004295 3.010948 12 C 2.527430 3.452386 2.747807 3.003885 3.194390 13 C 1.565657 2.172264 2.172354 2.527429 3.315815 14 H 3.068645 3.982755 2.914496 3.741438 3.776234 15 H 2.172264 2.454166 2.498273 3.452386 4.271672 16 H 2.172354 2.498273 3.055594 2.747806 3.674835 6 7 8 9 10 6 H 0.000000 7 H 2.420292 0.000000 8 H 3.040683 1.822625 0.000000 9 C 3.776214 3.589879 3.010961 0.000000 10 H 4.655995 3.961970 3.318103 1.073887 0.000000 11 H 3.291680 3.318086 3.304652 1.072630 1.822625 12 C 3.741429 4.021015 3.004317 1.316329 2.093534 13 C 3.068637 4.229003 3.442367 2.492101 3.477397 14 H 4.609290 4.656012 3.291713 2.073657 2.420291 15 H 3.982749 5.239914 4.273668 3.323518 4.211685 16 H 2.914485 4.414375 4.052564 2.685032 3.744662 11 12 13 14 15 11 H 0.000000 12 C 2.090762 0.000000 13 C 2.741190 1.507708 0.000000 14 H 3.040683 1.076218 2.206589 0.000000 15 H 3.703179 2.142346 1.084657 2.426456 0.000000 16 H 2.540349 2.141717 1.083948 3.043800 1.752536 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): 4.7155575 3.2132805 2.1706179 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 225.7500713607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685155628 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.92D-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 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000472267 -0.001115244 0.001129462 2 1 0.000057260 -0.000049538 0.000296228 3 1 0.000168897 -0.000248361 0.000063186 4 6 -0.001708833 0.000402099 0.000267646 5 6 -0.006059725 0.000668209 0.000079441 6 1 -0.000053262 0.000171213 0.000012578 7 1 -0.000697226 0.000247934 0.000000181 8 1 -0.000612110 -0.000076759 0.000014909 9 6 0.006059732 0.000668944 -0.000079482 10 1 0.000697192 0.000247999 -0.000000175 11 1 0.000612154 -0.000076672 -0.000014928 12 6 0.001708682 0.000402253 -0.000267532 13 6 -0.000472113 -0.001115338 -0.001129527 14 1 0.000053200 0.000171207 -0.000012553 15 1 -0.000057251 -0.000049547 -0.000296243 16 1 -0.000168865 -0.000248398 -0.000063189 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059732 RMS 0.001357354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007802602 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28376 # 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 -0.742469 1.188047 0.246640 2 1 0 -1.220561 2.102653 -0.087494 3 1 0 -0.750883 1.186446 1.330605 4 6 0 -1.481737 -0.013486 -0.285874 5 6 0 -1.527284 -1.177309 0.327340 6 1 0 -1.935726 0.098724 -1.255250 7 1 0 -2.016575 -2.029364 -0.105937 8 1 0 -1.071651 -1.328747 1.286730 9 6 0 1.527413 -1.177131 -0.327348 10 1 0 2.016804 -2.029133 0.105920 11 1 0 1.071787 -1.328617 -1.286734 12 6 0 1.481743 -0.013316 0.285872 13 6 0 0.742335 1.188136 -0.246629 14 1 0 1.935730 0.098940 1.255243 15 1 0 1.220319 2.102794 0.087515 16 1 0 0.750749 1.186549 -1.330594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.083999 1.752437 0.000000 4 C 1.507902 2.141404 2.141726 0.000000 5 C 2.493462 3.320288 2.682662 1.316279 0.000000 6 H 2.205937 2.427107 3.045265 1.076284 2.073566 7 H 3.478417 4.208033 3.742601 2.093369 1.073840 8 H 2.743064 3.699347 2.535944 2.090733 1.072830 9 C 3.328047 4.285542 3.677763 3.226573 3.124066 10 H 4.240712 5.252580 4.415869 4.056616 3.651738 11 H 3.460687 4.297283 4.061789 3.041673 3.063217 12 C 2.528227 3.452415 2.741444 3.018130 3.226583 13 C 1.564595 2.171318 2.171951 2.528227 3.328053 14 H 3.062056 3.972402 2.899351 3.750568 3.805559 15 H 2.171318 2.447146 2.504118 3.452415 4.285547 16 H 2.171950 2.504117 3.055631 2.741444 3.677771 6 7 8 9 10 6 H 0.000000 7 H 2.419962 0.000000 8 H 3.040717 1.822983 0.000000 9 C 3.805541 3.651736 3.063228 0.000000 10 H 4.690742 4.038939 3.379853 1.073840 0.000000 11 H 3.329178 3.379838 3.349185 1.072830 1.822983 12 C 3.750560 4.056623 3.041693 1.316279 2.093369 13 C 3.062049 4.240717 3.460698 2.493462 3.478417 14 H 4.614190 4.690757 3.329207 2.073566 2.419961 15 H 3.972397 5.252584 4.297292 3.320291 4.208034 16 H 2.899342 4.415876 4.061802 2.682666 3.742604 11 12 13 14 15 11 H 0.000000 12 C 2.090734 0.000000 13 C 2.743064 1.507902 0.000000 14 H 3.040717 1.076284 2.205937 0.000000 15 H 3.699352 2.141404 1.084767 2.427104 0.000000 16 H 2.535952 2.141727 1.083999 3.045263 1.752437 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): 4.7387140 3.1541789 2.1494853 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 225.3014860026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686061198 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-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 0.000437938 -0.001015972 0.001099071 2 1 0.000055849 -0.000054406 0.000285687 3 1 0.000161213 -0.000233783 0.000050559 4 6 -0.001440854 0.000347989 0.000274309 5 6 -0.005278755 0.000645567 0.000016555 6 1 -0.000019194 0.000147440 0.000011429 7 1 -0.000590663 0.000222478 -0.000017753 8 1 -0.000559441 -0.000059687 0.000010429 9 6 0.005278757 0.000646192 -0.000016585 10 1 0.000590636 0.000222535 0.000017758 11 1 0.000559477 -0.000059611 -0.000010441 12 6 0.001440730 0.000348111 -0.000274227 13 6 -0.000437812 -0.001016055 -0.001099119 14 1 0.000019144 0.000147432 -0.000011413 15 1 -0.000055841 -0.000054415 -0.000285698 16 1 -0.000161185 -0.000233814 -0.000050561 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278757 RMS 0.001188407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009068339 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59806 # 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 -0.740035 1.182623 0.252422 2 1 0 -1.218261 2.101402 -0.070209 3 1 0 -0.740551 1.171855 1.336414 4 6 0 -1.488850 -0.011063 -0.284722 5 6 0 -1.554328 -1.174314 0.327665 6 1 0 -1.936761 0.108054 -1.256175 7 1 0 -2.053842 -2.018859 -0.108536 8 1 0 -1.105209 -1.332695 1.289211 9 6 0 1.554457 -1.174134 -0.327674 10 1 0 2.054071 -2.018625 0.108519 11 1 0 1.105347 -1.332561 -1.289216 12 6 0 1.488855 -0.010893 0.284719 13 6 0 0.739901 1.182712 -0.252411 14 1 0 1.936762 0.108269 1.256169 15 1 0 1.218020 2.101544 0.070230 16 1 0 0.740419 1.171956 -1.336404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084046 1.752385 0.000000 4 C 1.508023 2.140501 2.141805 0.000000 5 C 2.494772 3.316861 2.680358 1.316229 0.000000 6 H 2.205157 2.428209 3.046984 1.076352 2.073468 7 H 3.479349 4.204310 3.740758 2.093204 1.073798 8 H 2.745016 3.695109 2.531398 2.090731 1.073016 9 C 3.339986 4.299231 3.679663 3.258266 3.177108 10 H 4.251556 5.264477 4.415518 4.091116 3.712334 11 H 3.479689 4.321717 4.071041 3.079809 3.116604 12 C 2.528532 3.451991 2.734083 3.031664 3.258275 13 C 1.563671 2.170619 2.171687 2.528532 3.339992 14 H 3.054012 3.960559 2.881955 3.758111 3.833386 15 H 2.170619 2.440324 2.510686 3.451991 4.299236 16 H 2.171687 2.510686 3.055688 2.734083 3.679670 6 7 8 9 10 6 H 0.000000 7 H 2.419616 0.000000 8 H 3.040761 1.823300 0.000000 9 C 3.833369 3.712332 3.116614 0.000000 10 H 4.723546 4.113643 3.441741 1.073798 0.000000 11 H 3.366137 3.441728 3.396299 1.073016 1.823300 12 C 3.758104 4.091123 3.079827 1.316229 2.093204 13 C 3.054006 4.251560 3.479699 2.494772 3.479349 14 H 4.616931 4.723560 3.366163 2.073468 2.419616 15 H 3.960554 5.264481 4.321725 3.316863 4.204312 16 H 2.881946 4.415525 4.071053 2.680361 3.740761 11 12 13 14 15 11 H 0.000000 12 C 2.090731 0.000000 13 C 2.745016 1.508023 0.000000 14 H 3.040761 1.076352 2.205157 0.000000 15 H 3.695113 2.140501 1.084871 2.428206 0.000000 16 H 2.531404 2.141805 1.084046 3.046982 1.752385 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): 4.7631054 3.0972988 2.1291179 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 224.8756685324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686855697 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.95D-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= 1.35D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-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 0.000401518 -0.000917063 0.001036907 2 1 0.000055064 -0.000059161 0.000268499 3 1 0.000149504 -0.000215862 0.000036018 4 6 -0.001207897 0.000288278 0.000273296 5 6 -0.004590214 0.000622788 -0.000018588 6 1 0.000006420 0.000124075 0.000012766 7 1 -0.000500449 0.000200125 -0.000027634 8 1 -0.000508488 -0.000043493 0.000004825 9 6 0.004590212 0.000623323 0.000018567 10 1 0.000500427 0.000200175 0.000027638 11 1 0.000508517 -0.000043428 -0.000004833 12 6 0.001207796 0.000288374 -0.000273237 13 6 -0.000401414 -0.000917137 -0.001036942 14 1 -0.000006460 0.000124066 -0.000012755 15 1 -0.000055056 -0.000059170 -0.000268508 16 1 -0.000149479 -0.000215889 -0.000036019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590214 RMS 0.001038207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010804442 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91237 # 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 -0.737493 1.177016 0.258530 2 1 0 -1.215892 2.099959 -0.052057 3 1 0 -0.729690 1.156614 1.342397 4 6 0 -1.495627 -0.008649 -0.283451 5 6 0 -1.581215 -1.171088 0.327885 6 1 0 -1.936430 0.117145 -1.257388 7 1 0 -2.090112 -2.008130 -0.111829 8 1 0 -1.139754 -1.336230 1.292027 9 6 0 1.581344 -1.170905 -0.327894 10 1 0 2.090339 -2.007891 0.111812 11 1 0 1.139894 -1.336091 -1.292033 12 6 0 1.495631 -0.008479 0.283449 13 6 0 0.737359 1.177104 -0.258519 14 1 0 1.936429 0.117360 1.257383 15 1 0 1.215651 2.100100 0.052077 16 1 0 0.729559 1.156713 -1.342387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508082 2.139632 2.141933 0.000000 5 C 2.496051 3.313241 2.678157 1.316177 0.000000 6 H 2.204265 2.429723 3.048869 1.076423 2.073358 7 H 3.480215 4.200503 3.739134 2.093033 1.073761 8 H 2.747059 3.690495 2.526847 2.090753 1.073187 9 C 3.351661 4.312675 3.680774 3.289463 3.229834 10 H 4.261666 5.275647 4.413728 4.124603 3.771901 11 H 3.499218 4.346689 4.080336 3.118543 3.171087 12 C 2.528411 3.451149 2.725962 3.044503 3.289471 13 C 1.562859 2.170133 2.171540 2.528411 3.351666 14 H 3.044739 3.947462 2.862772 3.764180 3.859777 15 H 2.170133 2.433771 2.517825 3.451149 4.312679 16 H 2.171540 2.517825 3.055728 2.725962 3.680780 6 7 8 9 10 6 H 0.000000 7 H 2.419239 0.000000 8 H 3.040808 1.823580 0.000000 9 C 3.859763 3.771899 3.171096 0.000000 10 H 4.754509 4.186429 3.503932 1.073761 0.000000 11 H 3.402479 3.503920 3.445890 1.073187 1.823580 12 C 3.764174 4.124610 3.118559 1.316177 2.093033 13 C 3.044734 4.261670 3.499228 2.496051 3.480215 14 H 4.617695 4.754522 3.402502 2.073358 2.419239 15 H 3.947458 5.275650 4.346696 3.313243 4.200505 16 H 2.862765 4.413734 4.080347 2.678160 3.739136 11 12 13 14 15 11 H 0.000000 12 C 2.090753 0.000000 13 C 2.747059 1.508082 0.000000 14 H 3.040808 1.076423 2.204265 0.000000 15 H 3.690498 2.139632 1.084967 2.429721 0.000000 16 H 2.526852 2.141934 1.084088 3.048868 1.752368 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): 4.7887644 3.0424287 2.1094332 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 224.4706104993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687550596 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-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= 1.31D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-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 0.000360857 -0.000820332 0.000946550 2 1 0.000054311 -0.000062987 0.000245164 3 1 0.000134189 -0.000195028 0.000021073 4 6 -0.001011193 0.000224561 0.000264840 5 6 -0.003981031 0.000600045 -0.000030698 6 1 0.000023992 0.000101261 0.000015675 7 1 -0.000423833 0.000180311 -0.000030742 8 1 -0.000458842 -0.000028095 -0.000001122 9 6 0.003981022 0.000600505 0.000030683 10 1 0.000423815 0.000180354 0.000030745 11 1 0.000458865 -0.000028037 0.000001118 12 6 0.001011111 0.000224637 -0.000264797 13 6 -0.000360770 -0.000820398 -0.000946577 14 1 -0.000024024 0.000101251 -0.000015669 15 1 -0.000054303 -0.000062996 -0.000245171 16 1 -0.000134167 -0.000195052 -0.000021074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981031 RMS 0.000903950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012965342 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22669 # 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 -0.734886 1.171244 0.264794 2 1 0 -1.213421 2.098275 -0.033471 3 1 0 -0.718581 1.140961 1.348371 4 6 0 -1.502107 -0.006308 -0.282093 5 6 0 -1.608002 -1.167603 0.328116 6 1 0 -1.934931 0.125830 -1.258844 7 1 0 -2.125600 -1.997171 -0.115507 8 1 0 -1.175180 -1.339216 1.295213 9 6 0 1.608132 -1.167417 -0.328124 10 1 0 2.125826 -1.996929 0.115490 11 1 0 1.175322 -1.339073 -1.295219 12 6 0 1.502111 -0.006136 0.282091 13 6 0 0.734753 1.171332 -0.264784 14 1 0 1.934927 0.126044 1.258839 15 1 0 1.213180 2.098416 0.033491 16 1 0 0.718452 1.141058 -1.348361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085055 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138789 2.142090 0.000000 5 C 2.497308 3.309441 2.676090 1.316122 0.000000 6 H 2.203287 2.431595 3.050830 1.076494 2.073232 7 H 3.481030 4.196603 3.737715 2.092853 1.073727 8 H 2.749188 3.685541 2.522417 2.090794 1.073342 9 C 3.363126 4.325820 3.681418 3.320223 3.282403 10 H 4.271215 5.286157 4.411009 4.157228 3.830726 11 H 3.519123 4.371895 4.089745 3.157739 3.226688 12 C 2.527979 3.449962 2.717399 3.056735 3.320230 13 C 1.562143 2.169818 2.171491 2.527979 3.363131 14 H 3.034546 3.933428 2.842390 3.768978 3.884858 15 H 2.169818 2.427525 2.525338 3.449962 4.325824 16 H 2.171491 2.525338 3.055721 2.717399 3.681424 6 7 8 9 10 6 H 0.000000 7 H 2.418823 0.000000 8 H 3.040853 1.823823 0.000000 9 C 3.884845 3.830725 3.226696 0.000000 10 H 4.783790 4.257697 3.566648 1.073727 0.000000 11 H 3.438159 3.566638 3.497885 1.073342 1.823823 12 C 3.768972 4.157234 3.157753 1.316122 2.092852 13 C 3.034541 4.271219 3.519132 2.497308 3.481030 14 H 4.616766 4.783801 3.438180 2.073232 2.418823 15 H 3.933424 5.286160 4.371901 3.309443 4.196605 16 H 2.842383 4.411014 4.089754 2.676092 3.737716 11 12 13 14 15 11 H 0.000000 12 C 2.090795 0.000000 13 C 2.749188 1.508092 0.000000 14 H 3.040853 1.076494 2.203287 0.000000 15 H 3.685544 2.138790 1.085055 2.431593 0.000000 16 H 2.522421 2.142091 1.084123 3.050829 1.752371 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): 4.8157642 2.9892706 2.0903066 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 224.0831822739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688155352 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-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= 1.27D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000315464 -0.000726887 0.000834017 2 1 0.000052943 -0.000065118 0.000216773 3 1 0.000116101 -0.000171996 0.000007271 4 6 -0.000847665 0.000158331 0.000249558 5 6 -0.003439313 0.000577402 -0.000024447 6 1 0.000034692 0.000079117 0.000019138 7 1 -0.000358315 0.000162367 -0.000028607 8 1 -0.000410489 -0.000013440 -0.000006598 9 6 0.003439298 0.000577797 0.000024436 10 1 0.000358299 0.000162405 0.000028610 11 1 0.000410508 -0.000013389 0.000006596 12 6 0.000847601 0.000158391 -0.000249526 13 6 -0.000315390 -0.000726944 -0.000834038 14 1 -0.000034718 0.000079107 -0.000019134 15 1 -0.000052935 -0.000065127 -0.000216779 16 1 -0.000116082 -0.000172015 -0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439313 RMS 0.000783200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015476121 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54101 # 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 -0.732271 1.165328 0.271027 2 1 0 -1.210827 2.096309 -0.014943 3 1 0 -0.707548 1.125162 1.354151 4 6 0 -1.508344 -0.004110 -0.280694 5 6 0 -1.634764 -1.163821 0.328496 6 1 0 -1.932458 0.133906 -1.260524 7 1 0 -2.160521 -1.985985 -0.119223 8 1 0 -1.211421 -1.341481 1.298847 9 6 0 1.634894 -1.163632 -0.328505 10 1 0 2.160745 -1.985739 0.119207 11 1 0 1.211564 -1.341334 -1.298854 12 6 0 1.508347 -0.003938 0.280693 13 6 0 0.732139 1.165415 -0.271017 14 1 0 1.932452 0.134120 1.260521 15 1 0 1.210587 2.096449 0.014962 16 1 0 0.707420 1.125258 -1.354142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137966 2.142253 0.000000 5 C 2.498546 3.305468 2.674162 1.316064 0.000000 6 H 2.202255 2.433772 3.052789 1.076563 2.073090 7 H 3.481805 4.192602 3.736469 2.092662 1.073697 8 H 2.751379 3.680277 2.518189 2.090854 1.073482 9 C 3.374457 4.338624 3.681975 3.350629 3.335013 10 H 4.280399 5.296094 4.407936 4.189151 3.889119 11 H 3.539262 4.397021 4.099394 3.197298 3.283499 12 C 2.527380 3.448528 2.708758 3.068481 3.350636 13 C 1.561509 2.169621 2.171518 2.527380 3.374462 14 H 3.023779 3.918826 2.821441 3.772734 3.908753 15 H 2.169621 2.421599 2.532996 3.448528 4.338628 16 H 2.171518 2.532996 3.055648 2.708758 3.681981 6 7 8 9 10 6 H 0.000000 7 H 2.418371 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.908742 3.889118 3.283506 0.000000 10 H 4.811535 4.327839 3.630169 1.073697 0.000000 11 H 3.473136 3.630160 3.552310 1.073482 1.824034 12 C 3.772729 4.189157 3.197311 1.316064 2.092662 13 C 3.023775 4.280403 3.539269 2.498546 3.481805 14 H 4.614455 4.811545 3.473155 2.073090 2.418371 15 H 3.918822 5.296097 4.397027 3.305470 4.192604 16 H 2.821436 4.407941 4.099402 2.674164 3.736470 11 12 13 14 15 11 H 0.000000 12 C 2.090855 0.000000 13 C 2.751379 1.508068 0.000000 14 H 3.040895 1.076563 2.202255 0.000000 15 H 3.680280 2.137966 1.085136 2.433770 0.000000 16 H 2.518192 2.142253 1.084151 3.052788 1.752380 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): 4.8442026 2.9374927 2.0715954 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 223.7096569176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688677968 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-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= 1.27D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000266349 -0.000637344 0.000707090 2 1 0.000050389 -0.000064994 0.000184914 3 1 0.000096385 -0.000147698 -0.000004067 4 6 -0.000711350 0.000090922 0.000228504 5 6 -0.002954799 0.000555053 -0.000004523 6 1 0.000040234 0.000057716 0.000022329 7 1 -0.000301778 0.000145616 -0.000022889 8 1 -0.000363797 0.000000536 -0.000011039 9 6 0.002954779 0.000555394 0.000004517 10 1 0.000301764 0.000145648 0.000022892 11 1 0.000363811 0.000000582 0.000011039 12 6 0.000711302 0.000090970 -0.000228481 13 6 -0.000266285 -0.000637392 -0.000707107 14 1 -0.000040255 0.000057706 -0.000022328 15 1 -0.000050382 -0.000065002 -0.000184918 16 1 -0.000096369 -0.000147714 0.000004067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954799 RMS 0.000674089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018276145 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85533 # 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 -0.729721 1.159290 0.277031 2 1 0 -1.208114 2.094027 0.003009 3 1 0 -0.696934 1.109500 1.359564 4 6 0 -1.514379 -0.002144 -0.279311 5 6 0 -1.661578 -1.159697 0.329190 6 1 0 -1.929137 0.141120 -1.262461 7 1 0 -2.195051 -1.974590 -0.122607 8 1 0 -1.248465 -1.342795 1.303071 9 6 0 1.661708 -1.159505 -0.329199 10 1 0 2.195275 -1.974341 0.122590 11 1 0 1.248609 -1.342643 -1.303079 12 6 0 1.514382 -0.001971 0.279310 13 6 0 0.729589 1.159377 -0.277021 14 1 0 1.929129 0.141333 1.262459 15 1 0 1.207875 2.094166 -0.002990 16 1 0 0.696808 1.109594 -1.359555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084173 1.752381 0.000000 4 C 1.508023 2.137156 2.142400 0.000000 5 C 2.499756 3.301324 2.672352 1.316005 0.000000 6 H 2.201206 2.436213 3.054685 1.076631 2.072936 7 H 3.482544 4.188493 3.735345 2.092467 1.073669 8 H 2.753594 3.674715 2.514185 2.090930 1.073607 9 C 3.385742 4.351058 3.682865 3.380755 3.387876 10 H 4.289416 5.305560 4.405116 4.220500 3.947359 11 H 3.559523 4.421771 4.109478 3.237151 3.341700 12 C 2.526763 3.446960 2.700414 3.079846 3.380760 13 C 1.560948 2.169489 2.171605 2.526763 3.385746 14 H 3.012771 3.904039 2.800533 3.775631 3.931520 15 H 2.169489 2.415996 2.540555 3.446960 4.351061 16 H 2.171605 2.540555 3.055507 2.700414 3.682869 6 7 8 9 10 6 H 0.000000 7 H 2.417893 0.000000 8 H 3.040933 1.824212 0.000000 9 C 3.931510 3.947358 3.341706 0.000000 10 H 4.837801 4.397168 3.694824 1.073669 0.000000 11 H 3.507318 3.694816 3.609348 1.073607 1.824212 12 C 3.775627 4.220505 3.237162 1.316005 2.092467 13 C 3.012767 4.289419 3.559530 2.499756 3.482544 14 H 4.611013 4.837810 3.507334 2.072936 2.417893 15 H 3.904037 5.305563 4.421776 3.301326 4.188494 16 H 2.800528 4.405120 4.109486 2.672353 3.735346 11 12 13 14 15 11 H 0.000000 12 C 2.090930 0.000000 13 C 2.753594 1.508023 0.000000 14 H 3.040933 1.076631 2.201206 0.000000 15 H 3.674718 2.137156 1.085210 2.436212 0.000000 16 H 2.514188 2.142401 1.084173 3.054685 1.752381 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): 4.8741799 2.8867911 2.0531690 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 223.3463938296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689125597 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-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= 1.26D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-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 0.000215576 -0.000552038 0.000574418 2 1 0.000046279 -0.000062338 0.000151461 3 1 0.000076339 -0.000123153 -0.000012032 4 6 -0.000595208 0.000023417 0.000203233 5 6 -0.002519283 0.000533510 0.000024344 6 1 0.000042603 0.000037061 0.000024897 7 1 -0.000252553 0.000129441 -0.000015263 8 1 -0.000319464 0.000013938 -0.000014331 9 6 0.002519257 0.000533802 -0.000024348 10 1 0.000252540 0.000129468 0.000015265 11 1 0.000319474 0.000013978 0.000014332 12 6 0.000595176 0.000023454 -0.000203216 13 6 -0.000215521 -0.000552077 -0.000574432 14 1 -0.000042619 0.000037051 -0.000024897 15 1 -0.000046272 -0.000062346 -0.000151465 16 1 -0.000076325 -0.000123166 0.000012033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519283 RMS 0.000575418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021383240 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16965 # 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 -0.727311 1.153164 0.282609 2 1 0 -1.205320 2.091405 0.019847 3 1 0 -0.687094 1.094276 1.364452 4 6 0 -1.520216 -0.000514 -0.278016 5 6 0 -1.688510 -1.155175 0.330387 6 1 0 -1.924962 0.147141 -1.264754 7 1 0 -2.229291 -1.963034 -0.125274 8 1 0 -1.286376 -1.342860 1.308109 9 6 0 1.688640 -1.154979 -0.330396 10 1 0 2.229513 -1.962780 0.125258 11 1 0 1.286522 -1.342703 -1.308117 12 6 0 1.520218 -0.000341 0.278015 13 6 0 0.727180 1.153250 -0.282599 14 1 0 1.924952 0.147353 1.264752 15 1 0 1.205081 2.091544 -0.019828 16 1 0 0.686970 1.094369 -1.364443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084191 1.752366 0.000000 4 C 1.507968 2.136353 2.142512 0.000000 5 C 2.500922 3.296997 2.670610 1.315948 0.000000 6 H 2.200177 2.438903 3.056486 1.076696 2.072779 7 H 3.483245 4.184262 3.734274 2.092272 1.073642 8 H 2.755782 3.668837 2.510368 2.091020 1.073721 9 C 3.397075 4.363105 3.684532 3.410614 3.441189 10 H 4.298450 5.314660 4.403157 4.251304 4.005648 11 H 3.579844 4.445882 4.120274 3.277249 3.401571 12 C 2.526259 3.445375 2.692723 3.090859 3.410619 13 C 1.560451 2.169370 2.171734 2.526259 3.397078 14 H 3.001793 3.889438 2.780178 3.777721 3.953066 15 H 2.169370 2.410727 2.547764 3.445375 4.363107 16 H 2.171734 2.547764 3.055310 2.692723 3.684535 6 7 8 9 10 6 H 0.000000 7 H 2.417409 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.953057 4.005647 3.401576 0.000000 10 H 4.862465 4.465837 3.760973 1.073642 0.000000 11 H 3.540501 3.760966 3.669393 1.073721 1.824360 12 C 3.777718 4.251308 3.277258 1.315948 2.092272 13 C 3.001790 4.298453 3.579850 2.500922 3.483245 14 H 4.606543 4.862473 3.540515 2.072779 2.417409 15 H 3.889436 5.314662 4.445886 3.296998 4.184263 16 H 2.780173 4.403160 4.120280 2.670611 3.734275 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.755782 1.507969 0.000000 14 H 3.040973 1.076696 2.200177 0.000000 15 H 3.668839 2.136354 1.085280 2.438901 0.000000 16 H 2.510370 2.142512 1.084191 3.056486 1.752366 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): 4.9057683 2.8369511 2.0349391 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 222.9905564130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505094 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-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= 1.26D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-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 0.000165844 -0.000471259 0.000444342 2 1 0.000040496 -0.000057146 0.000118297 3 1 0.000057236 -0.000099320 -0.000016207 4 6 -0.000492903 -0.000043520 0.000175850 5 6 -0.002126873 0.000513672 0.000057522 6 1 0.000043705 0.000017089 0.000027138 7 1 -0.000209477 0.000113388 -0.000007261 8 1 -0.000278417 0.000026956 -0.000017070 9 6 0.002126843 0.000513922 -0.000057524 10 1 0.000209466 0.000113411 0.000007262 11 1 0.000278424 0.000026991 0.000017073 12 6 0.000492884 -0.000043491 -0.000175838 13 6 -0.000165797 -0.000471290 -0.000444354 14 1 -0.000043716 0.000017079 -0.000027140 15 1 -0.000040489 -0.000057152 -0.000118300 16 1 -0.000057225 -0.000099330 0.000016208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126873 RMS 0.000486663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.024999291 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48394 # 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 -0.725126 1.147002 0.287564 2 1 0 -1.202525 2.088431 0.035014 3 1 0 -0.678382 1.079825 1.368677 4 6 0 -1.525790 0.000648 -0.276891 5 6 0 -1.715593 -1.150191 0.332306 6 1 0 -1.919737 0.151540 -1.267572 7 1 0 -2.263220 -1.951402 -0.126839 8 1 0 -1.325303 -1.341290 1.314272 9 6 0 1.715722 -1.149993 -0.332315 10 1 0 2.263442 -1.951145 0.126822 11 1 0 1.325449 -1.341130 -1.314281 12 6 0 1.525791 0.000821 0.276890 13 6 0 0.724995 1.147088 -0.287554 14 1 0 1.919726 0.151751 1.267571 15 1 0 1.202287 2.088569 -0.034996 16 1 0 0.678260 1.079916 -1.368668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084206 1.752332 0.000000 4 C 1.507912 2.135561 2.142572 0.000000 5 C 2.502024 3.292460 2.668866 1.315894 0.000000 6 H 2.199202 2.441858 3.058183 1.076760 2.072629 7 H 3.483902 4.179894 3.733178 2.092085 1.073615 8 H 2.757887 3.662589 2.506644 2.091123 1.073826 9 C 3.408544 4.374756 3.687438 3.440123 3.495089 10 H 4.307654 5.323488 4.402648 4.281443 4.064046 11 H 3.600217 4.469132 4.132146 3.317546 3.463474 12 C 2.525960 3.443883 2.686006 3.101423 3.440127 13 C 1.560004 2.169219 2.171887 2.525960 3.408547 14 H 2.991016 3.875355 2.760744 3.778859 3.973074 15 H 2.169219 2.405831 2.554364 3.443883 4.374758 16 H 2.171887 2.554364 3.055083 2.686006 3.687441 6 7 8 9 10 6 H 0.000000 7 H 2.416944 0.000000 8 H 3.041022 1.824480 0.000000 9 C 3.973067 4.064045 3.463478 0.000000 10 H 4.885141 4.533764 3.828974 1.073615 0.000000 11 H 3.572321 3.828969 3.733066 1.073826 1.824480 12 C 3.778855 4.281446 3.317554 1.315894 2.092085 13 C 2.991014 4.307656 3.600222 2.502024 3.483902 14 H 4.600916 4.885148 3.572333 2.072629 2.416944 15 H 3.875353 5.323490 4.469135 3.292461 4.179895 16 H 2.760741 4.402651 4.132151 2.668866 3.733178 11 12 13 14 15 11 H 0.000000 12 C 2.091123 0.000000 13 C 2.757887 1.507912 0.000000 14 H 3.041022 1.076760 2.199202 0.000000 15 H 3.662591 2.135561 1.085348 2.441857 0.000000 16 H 2.506646 2.142572 1.084206 3.058183 1.752331 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): 4.9389749 2.7879008 2.0168872 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 222.6407570603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689823433 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-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 0.000119834 -0.000395411 0.000323908 2 1 0.000033205 -0.000049664 0.000087070 3 1 0.000040135 -0.000076994 -0.000016688 4 6 -0.000400396 -0.000109628 0.000148769 5 6 -0.001773998 0.000496934 0.000090661 6 1 0.000045084 -0.000002379 0.000030208 7 1 -0.000171951 0.000097138 -0.000000144 8 1 -0.000241648 0.000039886 -0.000020678 9 6 0.001773963 0.000497145 -0.000090661 10 1 0.000171941 0.000097157 0.000000145 11 1 0.000241653 0.000039917 0.000020683 12 6 0.000400390 -0.000109607 -0.000148762 13 6 -0.000119795 -0.000395435 -0.000323918 14 1 -0.000045092 -0.000002389 -0.000030211 15 1 -0.000033199 -0.000049669 -0.000087072 16 1 -0.000040127 -0.000077001 0.000016688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773998 RMS 0.000407927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029721024 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79819 # 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 -0.723249 1.140886 0.291700 2 1 0 -1.199858 2.085103 0.047928 3 1 0 -0.671156 1.066532 1.372114 4 6 0 -1.530955 0.001179 -0.276028 5 6 0 -1.742802 -1.144679 0.335184 6 1 0 -1.913064 0.153769 -1.271146 7 1 0 -2.296669 -1.939837 -0.126923 8 1 0 -1.365448 -1.337615 1.321947 9 6 0 1.742931 -1.144478 -0.335193 10 1 0 2.296889 -1.939576 0.126907 11 1 0 1.365596 -1.337449 -1.321957 12 6 0 1.530956 0.001353 0.276027 13 6 0 0.723119 1.140972 -0.291690 14 1 0 1.913052 0.153979 1.271145 15 1 0 1.199620 2.085241 -0.047910 16 1 0 0.671035 1.066622 -1.372105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134786 2.142569 0.000000 5 C 2.503036 3.287674 2.667040 1.315846 0.000000 6 H 2.198305 2.445132 3.059786 1.076824 2.072499 7 H 3.484502 4.175370 3.731978 2.091912 1.073587 8 H 2.759854 3.655891 2.502895 2.091240 1.073928 9 C 3.420223 4.385998 3.692056 3.469057 3.549611 10 H 4.317133 5.332122 4.404148 4.310601 4.122420 11 H 3.620677 4.491325 4.145539 3.357960 3.527805 12 C 2.525910 3.442585 2.680543 3.111280 3.469060 13 C 1.559591 2.169001 2.172047 2.525910 3.420225 14 H 2.980499 3.862086 2.742458 3.778660 3.990965 15 H 2.169001 2.401391 2.560086 3.442585 4.386000 16 H 2.172046 2.560085 3.054866 2.680543 3.692058 6 7 8 9 10 6 H 0.000000 7 H 2.416524 0.000000 8 H 3.041092 1.824574 0.000000 9 C 3.990959 4.122419 3.527809 0.000000 10 H 4.905136 4.600567 3.899128 1.073587 0.000000 11 H 3.602211 3.899123 3.801162 1.073928 1.824574 12 C 3.778657 4.310604 3.357967 1.315846 2.091912 13 C 2.980497 4.317135 3.620681 2.503036 3.484502 14 H 4.593735 4.905141 3.602221 2.072499 2.416524 15 H 3.862084 5.332124 4.491328 3.287675 4.175371 16 H 2.742455 4.404151 4.145544 2.667041 3.731979 11 12 13 14 15 11 H 0.000000 12 C 2.091241 0.000000 13 C 2.759854 1.507858 0.000000 14 H 3.041092 1.076824 2.198305 0.000000 15 H 3.655893 2.134786 1.085416 2.445131 0.000000 16 H 2.502896 2.142569 1.084222 3.059786 1.752278 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): 4.9736955 2.7397551 1.9990838 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 222.2975232317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690087986 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-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 0.000079773 -0.000325168 0.000218135 2 1 0.000024862 -0.000040382 0.000059041 3 1 0.000025745 -0.000056781 -0.000014080 4 6 -0.000316828 -0.000174916 0.000124380 5 6 -0.001459155 0.000485008 0.000120047 6 1 0.000047765 -0.000021599 0.000036225 7 1 -0.000139840 0.000080586 0.000005282 8 1 -0.000210104 0.000053154 -0.000027565 9 6 0.001459116 0.000485184 -0.000120045 10 1 0.000139832 0.000080601 -0.000005281 11 1 0.000210106 0.000053181 0.000027571 12 6 0.000316834 -0.000174902 -0.000124376 13 6 -0.000079741 -0.000325185 -0.000218143 14 1 -0.000047769 -0.000021609 -0.000036229 15 1 -0.000024857 -0.000040386 -0.000059043 16 1 -0.000025739 -0.000056786 0.000014081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459155 RMS 0.000339891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036938268 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11239 # 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 -0.721765 1.134934 0.294824 2 1 0 -1.197489 2.081439 0.057977 3 1 0 -0.665764 1.054850 1.374651 4 6 0 -1.535484 0.000891 -0.275515 5 6 0 -1.770019 -1.138582 0.339255 6 1 0 -1.904384 0.153182 -1.275724 7 1 0 -2.329294 -1.928544 -0.125176 8 1 0 -1.407003 -1.331300 1.331536 9 6 0 1.770148 -1.138377 -0.339264 10 1 0 2.329513 -1.928280 0.125160 11 1 0 1.407151 -1.331130 -1.331545 12 6 0 1.535486 0.001065 0.275514 13 6 0 0.721636 1.135020 -0.294814 14 1 0 1.904370 0.153390 1.275723 15 1 0 1.197251 2.081577 -0.057959 16 1 0 0.665644 1.054939 -1.374642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084240 1.752212 0.000000 4 C 1.507806 2.134043 2.142496 0.000000 5 C 2.503934 3.282597 2.665064 1.315806 0.000000 6 H 2.197509 2.448803 3.061319 1.076892 2.072405 7 H 3.485032 4.170670 3.730610 2.091759 1.073557 8 H 2.761636 3.648648 2.499001 2.091376 1.074031 9 C 3.432148 4.396804 3.698840 3.497027 3.604604 10 H 4.326934 5.340608 4.408171 4.338254 4.180386 11 H 3.641267 4.512266 4.160934 3.398320 3.594865 12 C 2.526106 3.441574 2.676577 3.120014 3.497030 13 C 1.559191 2.168689 2.172192 2.526106 3.432150 14 H 2.970215 3.849910 2.725437 3.776532 4.005908 15 H 2.168689 2.397545 2.564638 3.441574 4.396805 16 H 2.172192 2.564638 3.054712 2.676577 3.698842 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041196 1.824645 0.000000 9 C 4.005903 4.180385 3.594868 0.000000 10 H 4.921467 4.665528 3.971559 1.073557 0.000000 11 H 3.629402 3.971555 3.874463 1.074031 1.824645 12 C 3.776530 4.338256 3.398326 1.315806 2.091759 13 C 2.970213 4.326936 3.641270 2.503934 3.485032 14 H 4.584374 4.921471 3.629409 2.072405 2.416173 15 H 3.849909 5.340610 4.512268 3.282597 4.170671 16 H 2.725435 4.408173 4.160938 2.665065 3.730611 11 12 13 14 15 11 H 0.000000 12 C 2.091376 0.000000 13 C 2.761636 1.507806 0.000000 14 H 3.041197 1.076892 2.197509 0.000000 15 H 3.648650 2.134043 1.085487 2.448802 0.000000 16 H 2.499002 2.142497 1.084240 3.061318 1.752212 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): 5.0096684 2.6928436 1.9816959 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 221.9635067649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690306655 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-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= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-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 0.000047054 -0.000261435 0.000129931 2 1 0.000016265 -0.000030169 0.000035096 3 1 0.000014344 -0.000039146 -0.000009582 4 6 -0.000244289 -0.000238986 0.000104519 5 6 -0.001182456 0.000479321 0.000143014 6 1 0.000052312 -0.000040801 0.000048156 7 1 -0.000113185 0.000063918 0.000008823 8 1 -0.000184616 0.000067217 -0.000040935 9 6 0.001182413 0.000479467 -0.000143011 10 1 0.000113179 0.000063930 -0.000008822 11 1 0.000184615 0.000067242 0.000040942 12 6 0.000244306 -0.000238979 -0.000104518 13 6 -0.000047028 -0.000261447 -0.000129937 14 1 -0.000052313 -0.000040811 -0.000048162 15 1 -0.000016262 -0.000030172 -0.000035097 16 1 -0.000014340 -0.000039149 0.000009582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182456 RMS 0.000283710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049291933 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42651 # 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 -0.720749 1.129298 0.296762 2 1 0 -1.195609 2.077478 0.064572 3 1 0 -0.662516 1.045271 1.376199 4 6 0 -1.539107 -0.000407 -0.275418 5 6 0 -1.797012 -1.131869 0.344698 6 1 0 -1.893107 0.149121 -1.281491 7 1 0 -2.360592 -1.917782 -0.121328 8 1 0 -1.450020 -1.321842 1.343339 9 6 0 1.797140 -1.131662 -0.344707 10 1 0 2.360810 -1.917513 0.121312 11 1 0 1.450168 -1.321666 -1.343348 12 6 0 1.539108 -0.000233 0.275417 13 6 0 0.720620 1.129383 -0.296753 14 1 0 1.893093 0.149328 1.281491 15 1 0 1.195372 2.077615 -0.064554 16 1 0 0.662397 1.045358 -1.376190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133352 2.142356 0.000000 5 C 2.504699 3.277204 2.662896 1.315776 0.000000 6 H 2.196828 2.452947 3.062801 1.076967 2.072356 7 H 3.485481 4.165794 3.729038 2.091628 1.073527 8 H 2.763194 3.640789 2.494887 2.091530 1.074139 9 C 3.444297 4.407111 3.708161 3.523504 3.659673 10 H 4.337032 5.348952 4.415125 4.363719 4.237289 11 H 3.661976 4.531728 4.178727 3.438308 3.664655 12 C 2.526509 3.440932 2.674312 3.127111 3.523506 13 C 1.558783 2.168265 2.172305 2.526509 3.444298 14 H 2.960101 3.839106 2.709764 3.771788 4.016954 15 H 2.168265 2.394466 2.567733 3.440932 4.407113 16 H 2.172304 2.567733 3.054674 2.674312 3.708162 6 7 8 9 10 6 H 0.000000 7 H 2.415907 0.000000 8 H 3.041346 1.824701 0.000000 9 C 4.016950 4.237288 3.664658 0.000000 10 H 4.933016 4.727632 4.046060 1.073527 0.000000 11 H 3.653016 4.046057 3.953401 1.074139 1.824701 12 C 3.771786 4.363721 3.438312 1.315776 2.091628 13 C 2.960100 4.337033 3.661978 2.504699 3.485481 14 H 4.572110 4.933019 3.653022 2.072356 2.415907 15 H 3.839105 5.348953 4.531729 3.277204 4.165795 16 H 2.709762 4.415126 4.178729 2.662896 3.729039 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763194 1.507758 0.000000 14 H 3.041346 1.076967 2.196828 0.000000 15 H 3.640790 2.133352 1.085565 2.452946 0.000000 16 H 2.494888 2.142356 1.084267 3.062801 1.752143 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): 5.0464501 2.6477015 1.9649742 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 221.6432753129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690487777 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-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= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000022108 -0.000205093 0.000060412 2 1 0.000008580 -0.000020475 0.000015862 3 1 0.000005763 -0.000024468 -0.000005122 4 6 -0.000186243 -0.000300149 0.000089950 5 6 -0.000945012 0.000479957 0.000158353 6 1 0.000058851 -0.000059862 0.000069100 7 1 -0.000091838 0.000047822 0.000011048 8 1 -0.000165664 0.000082201 -0.000063998 9 6 0.000944965 0.000480076 -0.000158349 10 1 0.000091833 0.000047832 -0.000011047 11 1 0.000165660 0.000082223 0.000064006 12 6 0.000186272 -0.000300146 -0.000089951 13 6 -0.000022088 -0.000205101 -0.000060417 14 1 -0.000058849 -0.000059872 -0.000069106 15 1 -0.000008577 -0.000020477 -0.000015863 16 1 -0.000005761 -0.000024470 0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945012 RMS 0.000240653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070555719 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74055 # 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 -0.720246 1.124132 0.297411 2 1 0 -1.194382 2.073282 0.067302 3 1 0 -0.661589 1.038215 1.376713 4 6 0 -1.541582 -0.002851 -0.275751 5 6 0 -1.823446 -1.124566 0.351558 6 1 0 -1.878833 0.141113 -1.288455 7 1 0 -2.390007 -1.907812 -0.115276 8 1 0 -1.494300 -1.308924 1.357390 9 6 0 1.823573 -1.124355 -0.351567 10 1 0 2.390224 -1.907540 0.115261 11 1 0 1.494447 -1.308743 -1.357400 12 6 0 1.541583 -0.002677 0.275751 13 6 0 0.720118 1.124217 -0.297402 14 1 0 1.878819 0.141318 1.288455 15 1 0 1.194145 2.073419 -0.067285 16 1 0 0.661471 1.038302 -1.376705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132736 2.142159 0.000000 5 C 2.505319 3.271506 2.660541 1.315754 0.000000 6 H 2.196274 2.457606 3.064245 1.077048 2.072354 7 H 3.485842 4.160765 3.727269 2.091519 1.073499 8 H 2.764503 3.632299 2.490550 2.091700 1.074255 9 C 3.456571 4.416830 3.720174 3.547928 3.714180 10 H 4.347325 5.357112 4.425189 4.386323 4.292307 11 H 3.682682 4.549469 4.199057 3.477469 3.736693 12 C 2.527061 3.440721 2.673863 3.132102 3.547929 13 C 1.558348 2.167727 2.172366 2.527061 3.456572 14 H 2.950123 3.829917 2.695531 3.763864 4.023308 15 H 2.167727 2.392316 2.569149 3.440721 4.416831 16 H 2.172366 2.569149 3.054800 2.673863 3.720175 6 7 8 9 10 6 H 0.000000 7 H 2.415727 0.000000 8 H 3.041540 1.824748 0.000000 9 C 4.023305 4.292307 3.736694 0.000000 10 H 4.938851 4.785788 4.121985 1.073499 0.000000 11 H 3.672309 4.121983 4.037660 1.074255 1.824748 12 C 3.763862 4.386325 3.477472 1.315754 2.091519 13 C 2.950123 4.347326 3.682683 2.505319 3.485842 14 H 4.556360 4.938853 3.672314 2.072354 2.415727 15 H 3.829916 5.357112 4.549470 3.271507 4.160765 16 H 2.695530 4.425190 4.199059 2.660541 3.727269 11 12 13 14 15 11 H 0.000000 12 C 2.091700 0.000000 13 C 2.764502 1.507713 0.000000 14 H 3.041540 1.077048 2.196275 0.000000 15 H 3.632299 2.132736 1.085653 2.457605 0.000000 16 H 2.490551 2.142159 1.084304 3.064245 1.752082 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): 5.0834840 2.6049615 1.9491948 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 221.3423075512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690639696 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-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= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000004329 -0.000156721 0.000009278 2 1 0.000003181 -0.000013278 0.000001734 3 1 -0.000000537 -0.000013020 -0.000003077 4 6 -0.000144990 -0.000354476 0.000080224 5 6 -0.000748032 0.000484439 0.000166410 6 1 0.000066905 -0.000077870 0.000100252 7 1 -0.000075070 0.000033528 0.000013072 8 1 -0.000152901 0.000097343 -0.000097783 9 6 0.000747981 0.000484534 -0.000166405 10 1 0.000075067 0.000033537 -0.000013071 11 1 0.000152894 0.000097363 0.000097791 12 6 0.000145027 -0.000354474 -0.000080226 13 6 -0.000004314 -0.000156725 -0.000009281 14 1 -0.000066900 -0.000077881 -0.000100259 15 1 -0.000003179 -0.000013278 -0.000001735 16 1 0.000000538 -0.000013021 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748032 RMS 0.000211150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103501862 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05454 # 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 -0.720246 1.119541 0.296793 2 1 0 -1.193879 2.068922 0.066132 3 1 0 -0.662930 1.033861 1.376236 4 6 0 -1.542795 -0.006465 -0.276453 5 6 0 -1.848994 -1.116749 0.359688 6 1 0 -1.861529 0.129075 -1.296379 7 1 0 -2.417132 -1.898807 -0.107164 8 1 0 -1.539410 -1.292570 1.373355 9 6 0 1.849121 -1.116535 -0.359697 10 1 0 2.417348 -1.898533 0.107148 11 1 0 1.539556 -1.292383 -1.373365 12 6 0 1.542796 -0.006291 0.276453 13 6 0 0.720119 1.119626 -0.296784 14 1 0 1.861516 0.129277 1.296380 15 1 0 1.193643 2.069059 -0.066114 16 1 0 0.662812 1.033949 -1.376228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132214 2.141920 0.000000 5 C 2.505797 3.265555 2.658053 1.315737 0.000000 6 H 2.195848 2.462762 3.065641 1.077132 2.072388 7 H 3.486119 4.155629 3.725352 2.091431 1.073474 8 H 2.765554 3.623237 2.486063 2.091875 1.074372 9 C 3.468813 4.425869 3.734712 3.569913 3.767436 10 H 4.357663 5.365011 4.438202 4.405656 4.344725 11 H 3.703176 4.565325 4.221690 3.515351 3.810065 12 C 2.527701 3.440950 2.675196 3.134738 3.569915 13 C 1.557878 2.167085 2.172366 2.527701 3.468814 14 H 2.940288 3.822456 2.682812 3.752541 4.024657 15 H 2.167086 2.391183 2.568827 3.440950 4.425870 16 H 2.172366 2.568827 3.055103 2.675196 3.734713 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 4.024654 4.344725 3.810066 0.000000 10 H 4.938610 4.839228 4.198381 1.073474 0.000000 11 H 3.686984 4.198380 4.126076 1.074372 1.824789 12 C 3.752540 4.405657 3.515353 1.315737 2.091431 13 C 2.940287 4.357664 3.703177 2.505797 3.486119 14 H 4.536900 4.938612 3.686987 2.072388 2.415623 15 H 3.822456 5.365011 4.565326 3.265555 4.155629 16 H 2.682811 4.438202 4.221691 2.658053 3.725352 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 C 2.765554 1.507676 0.000000 14 H 3.041762 1.077132 2.195848 0.000000 15 H 3.623238 2.132214 1.085752 2.462762 0.000000 16 H 2.486063 2.141920 1.084354 3.065641 1.752036 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): 5.1203002 2.5651253 1.9345572 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 221.0651134241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770019 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.97D-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= 1.24D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-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 -0.000007687 -0.000116568 -0.000025213 2 1 0.000000960 -0.000010148 -0.000007368 3 1 -0.000005216 -0.000004810 -0.000005069 4 6 -0.000119683 -0.000397001 0.000074172 5 6 -0.000591353 0.000488390 0.000168526 6 1 0.000075114 -0.000093116 0.000138907 7 1 -0.000061764 0.000022366 0.000015885 8 1 -0.000144705 0.000110839 -0.000139158 9 6 0.000591299 0.000488467 -0.000168521 10 1 0.000061762 0.000022373 -0.000015885 11 1 0.000144696 0.000110858 0.000139166 12 6 0.000119727 -0.000396999 -0.000074175 13 6 0.000007699 -0.000116570 0.000025211 14 1 -0.000075107 -0.000093126 -0.000138914 15 1 -0.000000959 -0.000010148 0.000007368 16 1 0.000005217 -0.000004810 0.000005068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591353 RMS 0.000193580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146624580 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.36857 # 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 -0.720680 1.115533 0.295071 2 1 0 -1.194056 2.064448 0.061470 3 1 0 -0.666232 1.032051 1.374896 4 6 0 -1.542804 -0.011144 -0.277391 5 6 0 -1.873476 -1.108522 0.368785 6 1 0 -1.841546 0.113361 -1.304830 7 1 0 -2.441885 -1.890779 -0.097354 8 1 0 -1.584864 -1.273145 1.390606 9 6 0 1.873602 -1.108305 -0.368794 10 1 0 2.442100 -1.890501 0.097339 11 1 0 1.585008 -1.272954 -1.390616 12 6 0 1.542805 -0.010970 0.277391 13 6 0 0.720553 1.115617 -0.295062 14 1 0 1.841534 0.113561 1.304831 15 1 0 1.193820 2.064585 -0.061453 16 1 0 0.666114 1.032138 -1.374887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131791 2.141655 0.000000 5 C 2.506150 3.259415 2.655513 1.315723 0.000000 6 H 2.195535 2.468351 3.066967 1.077209 2.072440 7 H 3.486324 4.150436 3.723358 2.091360 1.073453 8 H 2.766368 3.613705 2.481544 2.092040 1.074484 9 C 3.480872 4.434186 3.751311 3.589421 3.818981 10 H 4.367896 5.372573 4.453672 4.421749 4.394243 11 H 3.723252 4.579301 4.246079 3.551709 3.883767 12 C 2.528376 3.441568 2.678107 3.135086 3.589422 13 C 1.557373 2.166361 2.172307 2.528376 3.480872 14 H 2.930615 3.816636 2.671596 3.738010 4.021314 15 H 2.166361 2.391038 2.566908 3.441568 4.434187 16 H 2.172306 2.566908 3.055561 2.678107 3.751312 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 4.021313 4.394243 3.883767 0.000000 10 H 4.932664 4.887864 4.274355 1.073453 0.000000 11 H 3.697364 4.274354 4.217024 1.074484 1.824824 12 C 3.738010 4.421750 3.551711 1.315723 2.091360 13 C 2.930614 4.367897 3.723253 2.506150 3.486324 14 H 4.513913 4.932665 3.697366 2.072440 2.415571 15 H 3.816636 5.372573 4.579302 3.259416 4.150436 16 H 2.671595 4.453672 4.246080 2.655513 3.723358 11 12 13 14 15 11 H 0.000000 12 C 2.092040 0.000000 13 C 2.766368 1.507648 0.000000 14 H 3.041984 1.077209 2.195535 0.000000 15 H 3.613705 2.131791 1.085861 2.468351 0.000000 16 H 2.481544 2.141655 1.084414 3.066967 1.752007 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): 5.1567477 2.5283347 1.9210927 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 220.8133769721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000222 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884877 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.97D-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= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-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 -0.000015538 -0.000084675 -0.000046175 2 1 0.000001631 -0.000011050 -0.000012223 3 1 -0.000008732 0.000000538 -0.000010692 4 6 -0.000106674 -0.000424884 0.000070833 5 6 -0.000471871 0.000488345 0.000166066 6 1 0.000081602 -0.000103969 0.000179129 7 1 -0.000051012 0.000014924 0.000019616 8 1 -0.000138605 0.000120733 -0.000181742 9 6 0.000471816 0.000488406 -0.000166061 10 1 0.000051010 0.000014929 -0.000019616 11 1 0.000138594 0.000120750 0.000181749 12 6 0.000106722 -0.000424881 -0.000070837 13 6 0.000015547 -0.000084675 0.000046174 14 1 -0.000081593 -0.000103979 -0.000179135 15 1 -0.000001630 -0.000011050 0.000012223 16 1 0.000008732 0.000000538 0.000010692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488406 RMS 0.000184306 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193780110 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68267 # 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 -0.721442 1.112027 0.292495 2 1 0 -1.194777 2.059878 0.054015 3 1 0 -0.671042 1.032364 1.372869 4 6 0 -1.541796 -0.016705 -0.278407 5 6 0 -1.896912 -1.099971 0.378495 6 1 0 -1.819443 0.094600 -1.313319 7 1 0 -2.464521 -1.883581 -0.086306 8 1 0 -1.630313 -1.251194 1.408438 9 6 0 1.897037 -1.099752 -0.378504 10 1 0 2.464735 -1.883301 0.086290 11 1 0 1.630455 -1.250997 -1.408448 12 6 0 1.541798 -0.016531 0.278407 13 6 0 0.721315 1.112112 -0.292486 14 1 0 1.819433 0.094797 1.313320 15 1 0 1.194542 2.060014 -0.053998 16 1 0 0.670924 1.032452 -1.372861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131460 2.141372 0.000000 5 C 2.506404 3.253141 2.652996 1.315710 0.000000 6 H 2.195314 2.474293 3.068197 1.077274 2.072495 7 H 3.486471 4.145215 3.721356 2.091303 1.073436 8 H 2.766982 3.603797 2.477116 2.092187 1.074582 9 C 3.492654 4.441806 3.769384 3.606741 3.868733 10 H 4.377925 5.379752 4.470960 4.435028 4.441053 11 H 3.742794 4.591582 4.271575 3.586593 3.957056 12 C 2.529050 3.442480 2.682292 3.133463 3.606742 13 C 1.556839 2.165579 2.172194 2.529050 3.492655 14 H 2.921110 3.812198 2.661774 3.720737 4.014049 15 H 2.165579 2.391759 2.563673 3.442480 4.441807 16 H 2.172194 2.563673 3.056126 2.682292 3.769384 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042186 1.824849 0.000000 9 C 4.014048 4.441053 3.957057 0.000000 10 H 4.921908 4.932276 4.349374 1.073436 0.000000 11 H 3.704251 4.349373 4.308998 1.074582 1.824849 12 C 3.720737 4.435029 3.586594 1.315710 2.091303 13 C 2.921109 4.377926 3.742795 2.506404 3.486471 14 H 4.487833 4.921909 3.704253 2.072495 2.415551 15 H 3.812197 5.379752 4.591583 3.253141 4.145215 16 H 2.661774 4.470960 4.271576 2.652996 3.721356 11 12 13 14 15 11 H 0.000000 12 C 2.092187 0.000000 13 C 2.766982 1.507629 0.000000 14 H 3.042186 1.077274 2.195314 0.000000 15 H 3.603797 2.131460 1.085974 2.474293 0.000000 16 H 2.477116 2.141372 1.084479 3.068197 1.751987 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): 5.1930561 2.4943423 1.9086630 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 220.5855782814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988634 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-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= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-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 -0.000020479 -0.000060651 -0.000057383 2 1 0.000003971 -0.000014447 -0.000014087 3 1 -0.000011265 0.000003681 -0.000017950 4 6 -0.000101697 -0.000439319 0.000069790 5 6 -0.000383273 0.000483777 0.000159966 6 1 0.000084994 -0.000109915 0.000215390 7 1 -0.000042387 0.000010712 0.000023612 8 1 -0.000132474 0.000126131 -0.000219799 9 6 0.000383218 0.000483826 -0.000159962 10 1 0.000042386 0.000010717 -0.000023612 11 1 0.000132461 0.000126146 0.000219805 12 6 0.000101747 -0.000439313 -0.000069794 13 6 0.000020485 -0.000060651 0.000057382 14 1 -0.000084983 -0.000109925 -0.000215395 15 1 -0.000003969 -0.000014448 0.000014087 16 1 0.000011265 0.000003682 0.000017949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483826 RMS 0.000179462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238344165 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99687 # 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 -0.722424 1.108897 0.289318 2 1 0 -1.195885 2.055201 0.044511 3 1 0 -0.676902 1.034296 1.370335 4 6 0 -1.540008 -0.022955 -0.279354 5 6 0 -1.919466 -1.091151 0.388507 6 1 0 -1.795791 0.073452 -1.321423 7 1 0 -2.485474 -1.876995 -0.074437 8 1 0 -1.675593 -1.227250 1.426247 9 6 0 1.919590 -1.090929 -0.388516 10 1 0 2.485688 -1.876712 0.074421 11 1 0 1.675732 -1.227047 -1.426257 12 6 0 1.540011 -0.022782 0.279354 13 6 0 0.722298 1.108982 -0.289309 14 1 0 1.795783 0.073646 1.321423 15 1 0 1.195651 2.055338 -0.044494 16 1 0 0.676784 1.034384 -1.370327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131207 2.141076 0.000000 5 C 2.506583 3.246757 2.650561 1.315700 0.000000 6 H 2.195165 2.480523 3.069315 1.077323 2.072547 7 H 3.486576 4.139970 3.719397 2.091258 1.073421 8 H 2.767440 3.593578 2.472873 2.092316 1.074664 9 C 3.504131 4.448801 3.788391 3.622334 3.916901 10 H 4.387713 5.386540 4.489469 4.446099 4.485659 11 H 3.761781 4.602445 4.297614 3.620250 4.029552 12 C 2.529705 3.443587 2.687444 3.130283 3.622334 13 C 1.556288 2.164762 2.172040 2.529705 3.504131 14 H 2.911761 3.808824 2.653188 3.701259 4.003768 15 H 2.164762 2.393191 2.559438 3.443587 4.448801 16 H 2.172040 2.559438 3.056746 2.687444 3.788391 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042361 1.824864 0.000000 9 C 4.003767 4.485659 4.029552 0.000000 10 H 4.907400 4.973390 4.423290 1.073421 0.000000 11 H 3.708606 4.423289 4.400927 1.074664 1.824864 12 C 3.701259 4.446099 3.620251 1.315700 2.091258 13 C 2.911761 4.387713 3.761781 2.506583 3.486576 14 H 4.459152 4.907401 3.708607 2.072547 2.415549 15 H 3.808824 5.386540 4.602446 3.246757 4.139970 16 H 2.653188 4.489469 4.297615 2.650561 3.719397 11 12 13 14 15 11 H 0.000000 12 C 2.092316 0.000000 13 C 2.767440 1.507621 0.000000 14 H 3.042361 1.077323 2.195165 0.000000 15 H 3.593578 2.131207 1.086088 2.480523 0.000000 16 H 2.472873 2.141076 1.084544 3.069315 1.751971 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): 5.2296990 2.4626790 1.8970387 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 220.3781954107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084095 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-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= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-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 -0.000023357 -0.000043409 -0.000062242 2 1 0.000006743 -0.000018591 -0.000014163 3 1 -0.000012899 0.000005313 -0.000024896 4 6 -0.000101539 -0.000444010 0.000070818 5 6 -0.000317598 0.000476159 0.000150897 6 1 0.000084975 -0.000111566 0.000245143 7 1 -0.000035665 0.000008693 0.000027142 8 1 -0.000125228 0.000127381 -0.000250819 9 6 0.000317543 0.000476200 -0.000150893 10 1 0.000035664 0.000008698 -0.000027142 11 1 0.000125215 0.000127394 0.000250824 12 6 0.000101590 -0.000444002 -0.000070822 13 6 0.000023362 -0.000043408 0.000062241 14 1 -0.000084963 -0.000111575 -0.000245147 15 1 -0.000006740 -0.000018592 0.000014163 16 1 0.000012899 0.000005314 0.000024895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476200 RMS 0.000176448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.276999884 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31112 # 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 -0.723541 1.106020 0.285751 2 1 0 -1.197242 2.050397 0.033589 3 1 0 -0.683435 1.037395 1.367441 4 6 0 -1.537656 -0.029734 -0.280119 5 6 0 -1.941344 -1.082086 0.398591 6 1 0 -1.771064 0.050472 -1.328827 7 1 0 -2.505196 -1.870799 -0.062066 8 1 0 -1.720662 -1.201738 1.443593 9 6 0 1.941468 -1.081861 -0.398599 10 1 0 2.505409 -1.870514 0.062050 11 1 0 1.720798 -1.201530 -1.443603 12 6 0 1.537660 -0.029560 0.280119 13 6 0 0.723415 1.106105 -0.285742 14 1 0 1.771058 0.050664 1.328828 15 1 0 1.197008 2.050534 -0.033572 16 1 0 0.683317 1.037484 -1.367433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131018 2.140773 0.000000 5 C 2.506708 3.240273 2.648245 1.315696 0.000000 6 H 2.195073 2.486996 3.070312 1.077358 2.072596 7 H 3.486649 4.134692 3.717512 2.091221 1.073407 8 H 2.767777 3.583080 2.468877 2.092431 1.074731 9 C 3.515314 4.455258 3.807921 3.636662 3.963804 10 H 4.397263 5.392957 4.508737 4.455551 4.528630 11 H 3.780245 4.612167 4.323782 3.652989 4.101126 12 C 2.530337 3.444806 2.693312 3.125930 3.636663 13 C 1.555728 2.163928 2.171858 2.530337 3.515314 14 H 2.902553 3.806230 2.645689 3.680050 3.991290 15 H 2.163928 2.395191 2.554478 3.444806 4.455258 16 H 2.171857 2.554478 3.057376 2.693312 3.807921 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991290 4.528630 4.101126 0.000000 10 H 4.890087 5.012142 4.496176 1.073407 0.000000 11 H 3.711305 4.496175 4.492165 1.074731 1.824869 12 C 3.680050 4.455551 3.652990 1.315696 2.091221 13 C 2.902553 4.397263 3.780245 2.506708 3.486649 14 H 4.428291 4.890087 3.711306 2.072596 2.415558 15 H 3.806230 5.392957 4.612167 3.240273 4.134692 16 H 2.645689 4.508737 4.323782 2.648245 3.717512 11 12 13 14 15 11 H 0.000000 12 C 2.092431 0.000000 13 C 2.767777 1.507623 0.000000 14 H 3.042513 1.077358 2.195073 0.000000 15 H 3.583081 2.131018 1.086198 2.486996 0.000000 16 H 2.468877 2.140773 1.084606 3.070312 1.751951 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): 5.2672109 2.4328477 1.8859842 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 220.1872513224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172915 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-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= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000024760 -0.000031375 -0.000063188 2 1 0.000009239 -0.000022404 -0.000013274 3 1 -0.000013758 0.000005980 -0.000030549 4 6 -0.000104306 -0.000442590 0.000073564 5 6 -0.000267204 0.000467004 0.000139403 6 1 0.000081984 -0.000109962 0.000268458 7 1 -0.000030532 0.000007921 0.000029833 8 1 -0.000116617 0.000125400 -0.000275023 9 6 0.000267150 0.000467037 -0.000139399 10 1 0.000030532 0.000007925 -0.000029834 11 1 0.000116604 0.000125412 0.000275027 12 6 0.000104357 -0.000442580 -0.000073568 13 6 0.000024764 -0.000031374 0.000063188 14 1 -0.000081972 -0.000109970 -0.000268461 15 1 -0.000009236 -0.000022405 0.000013274 16 1 0.000013757 0.000005981 0.000030549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467037 RMS 0.000173967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309804901 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62541 # 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 -0.724730 1.103291 0.281949 2 1 0 -1.198744 2.045442 0.021717 3 1 0 -0.690369 1.041311 1.364296 4 6 0 -1.534914 -0.036921 -0.280622 5 6 0 -1.962733 -1.072786 0.408592 6 1 0 -1.745618 0.026073 -1.335319 7 1 0 -2.524064 -1.864817 -0.049412 8 1 0 -1.765530 -1.174963 1.460180 9 6 0 1.962855 -1.072559 -0.408601 10 1 0 2.524277 -1.864529 0.049397 11 1 0 1.765663 -1.174750 -1.460190 12 6 0 1.534918 -0.036748 0.280622 13 6 0 0.724605 1.103376 -0.281940 14 1 0 1.745615 0.026261 1.335319 15 1 0 1.198511 2.045579 -0.021700 16 1 0 0.690250 1.041401 -1.364287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140466 0.000000 5 C 2.506791 3.233682 2.646070 1.315699 0.000000 6 H 2.195032 2.493686 3.071185 1.077381 2.072644 7 H 3.486698 4.129365 3.715722 2.091191 1.073393 8 H 2.768020 3.572315 2.465165 2.092539 1.074787 9 C 3.526230 4.461257 3.827690 3.650112 4.009744 10 H 4.406595 5.399030 4.528445 4.463865 4.570463 11 H 3.798234 4.620973 4.349798 3.685084 4.171772 12 C 2.530949 3.446078 2.699715 3.120715 3.650112 13 C 1.555166 2.163092 2.171657 2.530949 3.526230 14 H 2.893474 3.804194 2.639164 3.657476 3.977257 15 H 2.163092 2.397648 2.549001 3.446078 4.461257 16 H 2.171657 2.549001 3.057985 2.699715 3.827690 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042647 1.824867 0.000000 9 C 3.977257 4.570463 4.171772 0.000000 10 H 4.870710 5.049307 4.568178 1.073393 0.000000 11 H 3.713040 4.568177 4.582345 1.074787 1.824867 12 C 3.657476 4.463865 3.685084 1.315699 2.091191 13 C 2.893474 4.406596 3.798234 2.506791 3.486698 14 H 4.395568 4.870710 3.713040 2.072644 2.415574 15 H 3.804194 5.399030 4.620973 3.233682 4.129365 16 H 2.639164 4.528445 4.349798 2.646070 3.715722 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768020 1.507636 0.000000 14 H 3.042647 1.077381 2.195032 0.000000 15 H 3.572315 2.130881 1.086305 2.493686 0.000000 16 H 2.465165 2.140466 1.084664 3.071185 1.751925 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): 5.3060737 2.4044312 1.8753033 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 220.0092654403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-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\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255943 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-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= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000025100 -0.000022955 -0.000061681 2 1 0.000011234 -0.000025486 -0.000011863 3 1 -0.000013996 0.000006035 -0.000034743 4 6 -0.000109036 -0.000437388 0.000077534 5 6 -0.000225850 0.000456957 0.000125861 6 1 0.000076674 -0.000106010 0.000286534 7 1 -0.000026575 0.000007771 0.000031632 8 1 -0.000106727 0.000121052 -0.000293770 9 6 0.000225798 0.000456985 -0.000125857 10 1 0.000026575 0.000007774 -0.000031632 11 1 0.000106714 0.000121062 0.000293773 12 6 0.000109086 -0.000437377 -0.000077538 13 6 0.000025103 -0.000022953 0.000061681 14 1 -0.000076662 -0.000106017 -0.000286536 15 1 -0.000011231 -0.000025487 0.000011863 16 1 0.000013995 0.000006036 0.000034743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456985 RMS 0.000171454 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338564542 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93971 # 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 -0.725949 1.100634 0.278019 2 1 0 -1.200320 2.040316 0.009228 3 1 0 -0.697512 1.045793 1.360976 4 6 0 -1.531909 -0.044433 -0.280811 5 6 0 -1.983776 -1.063253 0.418410 6 1 0 -1.719713 0.000546 -1.340756 7 1 0 -2.542363 -1.858913 -0.036618 8 1 0 -1.810214 -1.147138 1.475815 9 6 0 1.983897 -1.063024 -0.418419 10 1 0 2.542575 -1.858624 0.036603 11 1 0 1.810345 -1.146919 -1.475825 12 6 0 1.531914 -0.044260 0.280811 13 6 0 0.725823 1.100719 -0.278010 14 1 0 1.719713 0.000731 1.340756 15 1 0 1.200087 2.040453 -0.009211 16 1 0 0.697392 1.045883 -1.360968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 C 2.506840 3.226976 2.644046 1.315709 0.000000 6 H 2.195038 2.500577 3.071936 1.077393 2.072694 7 H 3.486729 4.123975 3.714036 2.091169 1.073380 8 H 2.768181 3.561279 2.461755 2.092642 1.074833 9 C 3.536906 4.466860 3.847507 3.662971 4.054962 10 H 4.415737 5.404789 4.548380 4.471404 4.611534 11 H 3.815789 4.629033 4.375473 3.716745 4.241518 12 C 2.531548 3.447363 2.706531 3.114872 3.662971 13 C 1.554609 2.162261 2.171445 2.531548 3.536906 14 H 2.884520 3.802560 2.633541 3.633808 3.962148 15 H 2.162261 2.400478 2.543156 3.447363 4.466860 16 H 2.171445 2.543156 3.058551 2.706531 3.847507 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 3.962148 4.611534 4.241518 0.000000 10 H 4.849817 5.085466 4.639431 1.073380 0.000000 11 H 3.714327 4.639430 4.671255 1.074833 1.824862 12 C 3.633808 4.471405 3.716745 1.315709 2.091169 13 C 2.884520 4.415737 3.815789 2.506840 3.486729 14 H 4.361210 4.849817 3.714327 2.072694 2.415598 15 H 3.802560 5.404789 4.629033 3.226976 4.123975 16 H 2.633541 4.548380 4.375474 2.644046 3.714036 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768181 1.507660 0.000000 14 H 3.042768 1.077393 2.195038 0.000000 15 H 3.561279 2.130786 1.086406 2.500577 0.000000 16 H 2.461755 2.140158 1.084718 3.071936 1.751889 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): 5.3466821 2.3771163 1.8648488 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8415226340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333441 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-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= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-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 -0.000024646 -0.000016829 -0.000058454 2 1 0.000012741 -0.000027794 -0.000010117 3 1 -0.000013749 0.000005681 -0.000037663 4 6 -0.000115308 -0.000429466 0.000082202 5 6 -0.000188845 0.000445883 0.000110427 6 1 0.000069584 -0.000100298 0.000300640 7 1 -0.000023378 0.000007888 0.000032617 8 1 -0.000095670 0.000114913 -0.000308469 9 6 0.000188794 0.000445906 -0.000110423 10 1 0.000023377 0.000007891 -0.000032617 11 1 0.000095658 0.000114922 0.000308471 12 6 0.000115357 -0.000429453 -0.000082206 13 6 0.000024648 -0.000016827 0.000058455 14 1 -0.000069573 -0.000100304 -0.000300642 15 1 -0.000012738 -0.000027796 0.000010117 16 1 0.000013748 0.000005683 0.000037663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445906 RMS 0.000168649 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 = 0.000000449 at pt 44 Maximum DWI gradient std dev = 0.365810455 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.25401 # 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 -0.727168 1.097992 0.274037 2 1 0 -1.201921 2.035004 -0.003644 3 1 0 -0.704732 1.050656 1.357538 4 6 0 -1.528737 -0.052209 -0.280649 5 6 0 -2.004580 -1.053488 0.427978 6 1 0 -1.693545 -0.025897 -1.345041 7 1 0 -2.560305 -1.852990 -0.023778 8 1 0 -1.854724 -1.118412 1.490371 9 6 0 2.004700 -1.053256 -0.427986 10 1 0 2.560516 -1.852699 0.023763 11 1 0 1.854852 -1.118188 -1.490380 12 6 0 1.528743 -0.052037 0.280649 13 6 0 0.727043 1.098077 -0.274028 14 1 0 1.693548 -0.025715 1.345041 15 1 0 1.201689 2.035141 0.003660 16 1 0 0.704612 1.050748 -1.357529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139849 0.000000 5 C 2.506859 3.220146 2.642179 1.315727 0.000000 6 H 2.195091 2.507658 3.072564 1.077397 2.072747 7 H 3.486744 4.118508 3.712459 2.091155 1.073368 8 H 2.768266 3.549966 2.458655 2.092742 1.074873 9 C 3.547366 4.472117 3.867242 3.675457 4.099634 10 H 4.424712 5.410260 4.568399 4.478440 4.652121 11 H 3.832942 4.636471 4.400680 3.748124 4.310393 12 C 2.532142 3.448635 2.713675 3.108576 3.675457 13 C 1.554061 2.161444 2.171229 2.532142 3.547366 14 H 2.875697 3.801217 2.628778 3.609251 3.946324 15 H 2.161444 2.403621 2.537052 3.448635 4.472117 16 H 2.171229 2.537052 3.059059 2.713675 3.867242 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 3.946323 4.652121 4.310394 0.000000 10 H 4.827822 5.121041 4.710038 1.073368 0.000000 11 H 3.715554 4.710038 4.758763 1.074873 1.824855 12 C 3.609251 4.478440 3.748124 1.315727 2.091155 13 C 2.875697 4.424712 3.832942 2.506859 3.486744 14 H 4.325383 4.827822 3.715554 2.072747 2.415632 15 H 3.801217 5.410260 4.636471 3.220146 4.118508 16 H 2.628778 4.568399 4.400680 2.642179 3.712459 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042881 1.077397 2.195091 0.000000 15 H 3.549966 2.130727 1.086502 2.507658 0.000000 16 H 2.458655 2.139849 1.084767 3.072564 1.751843 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): 5.3893556 2.3506742 1.8545129 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6819537151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405205 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000023549 -0.000012032 -0.000053796 2 1 0.000013842 -0.000029387 -0.000008094 3 1 -0.000013104 0.000005024 -0.000039541 4 6 -0.000122993 -0.000419057 0.000087082 5 6 -0.000152767 0.000433208 0.000093059 6 1 0.000061055 -0.000093136 0.000311679 7 1 -0.000020594 0.000008075 0.000032864 8 1 -0.000083481 0.000107286 -0.000320135 9 6 0.000152718 0.000433227 -0.000093056 10 1 0.000020593 0.000008078 -0.000032864 11 1 0.000083469 0.000107293 0.000320137 12 6 0.000123041 -0.000419043 -0.000087086 13 6 0.000023551 -0.000012030 0.000053796 14 1 -0.000061045 -0.000093141 -0.000311681 15 1 -0.000013839 -0.000029389 0.000008094 16 1 0.000013104 0.000005025 0.000039540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433227 RMS 0.000165396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394258240 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.56831 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728368 1.095319 0.270060 2 1 0 -1.203511 2.029494 -0.016717 3 1 0 -0.711928 1.055760 1.354025 4 6 0 -1.525479 -0.060201 -0.280112 5 6 0 -2.025225 -1.043490 0.437248 6 1 0 -1.667277 -0.053087 -1.348108 7 1 0 -2.578054 -1.846971 -0.010960 8 1 0 -1.899060 -1.088903 1.503757 9 6 0 2.025344 -1.043255 -0.437256 10 1 0 2.578265 -1.846677 0.010945 11 1 0 1.899184 -1.088674 -1.503766 12 6 0 1.525486 -0.060030 0.280111 13 6 0 0.728243 1.095404 -0.270051 14 1 0 1.667283 -0.052908 1.348108 15 1 0 1.203280 2.029631 0.016734 16 1 0 0.711808 1.055852 -1.354016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139541 0.000000 5 C 2.506849 3.213181 2.640469 1.315753 0.000000 6 H 2.195189 2.514921 3.073069 1.077392 2.072805 7 H 3.486744 4.112954 3.710991 2.091149 1.073356 8 H 2.768276 3.538366 2.455866 2.092840 1.074906 9 C 3.557630 4.477069 3.886800 3.687742 4.143896 10 H 4.433543 5.415469 4.588396 4.485190 4.692437 11 H 3.849716 4.643383 4.425322 3.779339 4.378420 12 C 2.532744 3.449876 2.721084 3.101974 3.687742 13 C 1.553524 2.160643 2.171011 2.532744 3.557630 14 H 2.867012 3.800079 2.624847 3.583976 3.930081 15 H 2.160643 2.407023 2.530769 3.449876 4.477069 16 H 2.171011 2.530769 3.059495 2.721084 3.886800 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930081 4.692437 4.378420 0.000000 10 H 4.805061 5.156366 4.780078 1.073356 0.000000 11 H 3.717030 4.780078 4.844776 1.074906 1.824848 12 C 3.583976 4.485190 3.779339 1.315753 2.091149 13 C 2.867012 4.433543 3.849716 2.506849 3.486744 14 H 4.288224 4.805061 3.717030 2.072805 2.415679 15 H 3.800079 5.415469 4.643383 3.213181 4.112954 16 H 2.624847 4.588396 4.425322 2.640469 3.710991 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042988 1.077392 2.195189 0.000000 15 H 3.538366 2.130697 1.086593 2.514921 0.000000 16 H 2.455866 2.139541 1.084811 3.073069 1.751784 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): 5.4343687 2.3249292 1.8442122 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5288861723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470648 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.93D-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= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-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 -0.000021879 -0.000007892 -0.000047756 2 1 0.000014598 -0.000030299 -0.000005798 3 1 -0.000012110 0.000004114 -0.000040523 4 6 -0.000132102 -0.000405969 0.000091755 5 6 -0.000115107 0.000418193 0.000073591 6 1 0.000051272 -0.000084660 0.000320088 7 1 -0.000017962 0.000008207 0.000032395 8 1 -0.000070124 0.000098288 -0.000329301 9 6 0.000115059 0.000418207 -0.000073588 10 1 0.000017961 0.000008209 -0.000032395 11 1 0.000070113 0.000098293 0.000329303 12 6 0.000132148 -0.000405953 -0.000091759 13 6 0.000021880 -0.000007890 0.000047756 14 1 -0.000051262 -0.000084663 -0.000320089 15 1 -0.000014595 -0.000030300 0.000005798 16 1 0.000012109 0.000004115 0.000040523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418207 RMS 0.000161598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427038689 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 12.88262 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729532 1.092574 0.266138 2 1 0 -1.205062 2.023779 -0.029832 3 1 0 -0.719013 1.060976 1.350478 4 6 0 -1.522210 -0.068368 -0.279180 5 6 0 -2.045785 -1.033259 0.446182 6 1 0 -1.641066 -0.080873 -1.349911 7 1 0 -2.595762 -1.840785 0.001780 8 1 0 -1.943212 -1.058718 1.515908 9 6 0 2.045903 -1.033022 -0.446190 10 1 0 2.595972 -1.840489 -0.001795 11 1 0 1.943332 -1.058484 -1.515917 12 6 0 1.522218 -0.068196 0.279179 13 6 0 0.729407 1.092659 -0.266130 14 1 0 1.641075 -0.080696 1.349910 15 1 0 1.204831 2.023916 0.029848 16 1 0 0.718892 1.061069 -1.350470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139235 0.000000 5 C 2.506811 3.206070 2.638919 1.315787 0.000000 6 H 2.195333 2.522354 3.073451 1.077380 2.072869 7 H 3.486732 4.107299 3.709636 2.091152 1.073344 8 H 2.768212 3.526467 2.453392 2.092935 1.074934 9 C 3.567717 4.481758 3.906099 3.699983 4.187867 10 H 4.442255 5.420444 4.608283 4.491857 4.732675 11 H 3.866132 4.649858 4.449317 3.810490 4.445619 12 C 2.533364 3.451073 2.728705 3.095207 3.699983 13 C 1.553001 2.159859 2.170794 2.533364 3.567717 14 H 2.858479 3.799079 2.621723 3.558154 3.913698 15 H 2.159859 2.410632 2.524380 3.451073 4.481758 16 H 2.170794 2.524380 3.059852 2.728705 3.906099 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 3.913698 4.732675 4.445619 0.000000 10 H 4.781857 5.191736 4.849616 1.073344 0.000000 11 H 3.719031 4.849616 4.929218 1.074934 1.824839 12 C 3.558154 4.491857 3.810490 1.315787 2.091152 13 C 2.858479 4.442255 3.866132 2.506811 3.486732 14 H 4.249880 4.781857 3.719031 2.072869 2.415741 15 H 3.799079 5.420444 4.649858 3.206070 4.107299 16 H 2.621723 4.608283 4.449317 2.638919 3.709636 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768212 1.507812 0.000000 14 H 3.043089 1.077380 2.195333 0.000000 15 H 3.526467 2.130689 1.086679 2.522354 0.000000 16 H 2.453392 2.139235 1.084851 3.073451 1.751710 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): 5.4819833 2.2997282 1.8338745 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3807909652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528856 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.92D-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= 1.27D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-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 -0.000019663 -0.000003942 -0.000040303 2 1 0.000015029 -0.000030497 -0.000003234 3 1 -0.000010784 0.000002988 -0.000040646 4 6 -0.000142655 -0.000389846 0.000095861 5 6 -0.000073972 0.000400081 0.000051820 6 1 0.000040330 -0.000074927 0.000325865 7 1 -0.000015291 0.000008176 0.000031165 8 1 -0.000055538 0.000087951 -0.000336046 9 6 0.000073926 0.000400090 -0.000051817 10 1 0.000015290 0.000008178 -0.000031165 11 1 0.000055528 0.000087955 0.000336047 12 6 0.000142699 -0.000389829 -0.000095864 13 6 0.000019664 -0.000003940 0.000040303 14 1 -0.000040322 -0.000074929 -0.000325865 15 1 -0.000015026 -0.000030498 0.000003233 16 1 0.000010783 0.000002989 0.000040646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400090 RMS 0.000157210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468199546 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.19692 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730642 1.089712 0.262327 2 1 0 -1.206546 2.017853 -0.042818 3 1 0 -0.725892 1.066170 1.346948 4 6 0 -1.519011 -0.076664 -0.277838 5 6 0 -2.066333 -1.022793 0.454744 6 1 0 -1.615088 -0.109093 -1.350415 7 1 0 -2.613586 -1.834357 0.014376 8 1 0 -1.987165 -1.027969 1.526771 9 6 0 2.066450 -1.022554 -0.454753 10 1 0 2.613796 -1.834059 -0.014391 11 1 0 1.987282 -1.027730 -1.526779 12 6 0 1.519019 -0.076493 0.277837 13 6 0 0.730518 1.089798 -0.262318 14 1 0 1.615100 -0.108920 1.350414 15 1 0 1.206316 2.017990 0.042834 16 1 0 0.725771 1.066264 -1.346939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198802 2.637533 1.315827 0.000000 6 H 2.195522 2.529944 3.073708 1.077360 2.072938 7 H 3.486709 4.101531 3.708395 2.091165 1.073334 8 H 2.768076 3.514257 2.451237 2.093027 1.074958 9 C 3.577652 4.486231 3.925057 3.712349 4.231676 10 H 4.450873 5.425223 4.627968 4.498659 4.773033 11 H 3.882212 4.655991 4.472587 3.841675 4.512012 12 C 2.534019 3.452218 2.736477 3.088430 3.712349 13 C 1.552494 2.159093 2.170581 2.534019 3.577652 14 H 2.850116 3.798151 2.619369 3.531982 3.897479 15 H 2.159093 2.414382 2.517956 3.452218 4.486231 16 H 2.170581 2.517956 3.060123 2.736477 3.925057 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897479 4.773033 4.512012 0.000000 10 H 4.758563 5.227461 4.918719 1.073334 0.000000 11 H 3.721836 4.918719 5.012025 1.074958 1.824830 12 C 3.531982 4.498659 3.841675 1.315827 2.091165 13 C 2.850116 4.450873 3.882212 2.506746 3.486709 14 H 4.210534 4.758563 3.721836 2.072938 2.415821 15 H 3.798151 5.425223 4.655991 3.198802 4.101531 16 H 2.619369 4.627968 4.472587 2.637533 3.708395 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195522 0.000000 15 H 3.514257 2.130697 1.086758 2.529944 0.000000 16 H 2.451237 2.138933 1.084887 3.073708 1.751621 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): 5.5324809 2.2749162 1.8234263 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2360541175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\irc_chair_berry_opt_attempt_7.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578654 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.91D-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= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-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 -0.000016929 0.000000178 -0.000031449 2 1 0.000015101 -0.000029872 -0.000000446 3 1 -0.000009137 0.000001697 -0.000039834 4 6 -0.000154554 -0.000370340 0.000099094 5 6 -0.000027873 0.000378163 0.000027582 6 1 0.000028319 -0.000064006 0.000328587 7 1 -0.000012429 0.000007867 0.000029073 8 1 -0.000039684 0.000076300 -0.000340008 9 6 0.000027829 0.000378167 -0.000027580 10 1 0.000012428 0.000007869 -0.000029073 11 1 0.000039675 0.000076301 0.000340008 12 6 0.000154596 -0.000370321 -0.000099097 13 6 0.000016930 0.000000179 0.000031449 14 1 -0.000028311 -0.000064006 -0.000328588 15 1 -0.000015097 -0.000029873 0.000000446 16 1 0.000009137 0.000001698 0.000039834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378167 RMS 0.000152261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.523984492 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51122 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31435 3 -0.00464 0.62859 4 -0.00963 0.94282 5 -0.01549 1.25704 6 -0.02164 1.57123 7 -0.02765 1.88540 8 -0.03322 2.19952 9 -0.03820 2.51354 10 -0.04253 2.82744 11 -0.04628 3.14134 12 -0.04953 3.45535 13 -0.05239 3.76951 14 -0.05490 4.08374 15 -0.05711 4.39801 16 -0.05906 4.71230 17 -0.06078 5.02659 18 -0.06230 5.34088 19 -0.06363 5.65517 20 -0.06480 5.96947 21 -0.06583 6.28376 22 -0.06674 6.59806 23 -0.06753 6.91237 24 -0.06823 7.22669 25 -0.06883 7.54101 26 -0.06936 7.85533 27 -0.06980 8.16965 28 -0.07018 8.48394 29 -0.07050 8.79819 30 -0.07077 9.11239 31 -0.07098 9.42651 32 -0.07117 9.74055 33 -0.07132 10.05454 34 -0.07145 10.36857 35 -0.07156 10.68267 36 -0.07167 10.99687 37 -0.07176 11.31112 38 -0.07185 11.62541 39 -0.07193 11.93971 40 -0.07201 12.25401 41 -0.07208 12.56831 42 -0.07215 12.88262 43 -0.07221 13.19692 44 -0.07226 13.51122 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730642 1.089712 0.262327 2 1 0 -1.206546 2.017853 -0.042818 3 1 0 -0.725892 1.066170 1.346948 4 6 0 -1.519011 -0.076664 -0.277838 5 6 0 -2.066333 -1.022793 0.454744 6 1 0 -1.615088 -0.109093 -1.350415 7 1 0 -2.613586 -1.834357 0.014376 8 1 0 -1.987165 -1.027969 1.526771 9 6 0 2.066450 -1.022554 -0.454753 10 1 0 2.613796 -1.834059 -0.014391 11 1 0 1.987282 -1.027730 -1.526779 12 6 0 1.519019 -0.076493 0.277837 13 6 0 0.730518 1.089798 -0.262318 14 1 0 1.615100 -0.108920 1.350414 15 1 0 1.206316 2.017990 0.042834 16 1 0 0.725771 1.066264 -1.346939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198802 2.637533 1.315827 0.000000 6 H 2.195522 2.529944 3.073708 1.077360 2.072938 7 H 3.486709 4.101531 3.708395 2.091165 1.073334 8 H 2.768076 3.514257 2.451237 2.093027 1.074958 9 C 3.577652 4.486231 3.925057 3.712349 4.231676 10 H 4.450873 5.425223 4.627968 4.498659 4.773033 11 H 3.882212 4.655991 4.472587 3.841675 4.512012 12 C 2.534019 3.452218 2.736477 3.088430 3.712349 13 C 1.552494 2.159093 2.170581 2.534019 3.577652 14 H 2.850116 3.798151 2.619369 3.531982 3.897479 15 H 2.159093 2.414382 2.517956 3.452218 4.486231 16 H 2.170581 2.517956 3.060123 2.736477 3.925057 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897479 4.773033 4.512012 0.000000 10 H 4.758563 5.227461 4.918719 1.073334 0.000000 11 H 3.721836 4.918719 5.012025 1.074958 1.824830 12 C 3.531982 4.498659 3.841675 1.315827 2.091165 13 C 2.850116 4.450873 3.882212 2.506746 3.486709 14 H 4.210534 4.758563 3.721836 2.072938 2.415821 15 H 3.798151 5.425223 4.655991 3.198802 4.101531 16 H 2.619369 4.627968 4.472587 2.637533 3.708395 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195522 0.000000 15 H 3.514257 2.130697 1.086758 2.529944 0.000000 16 H 2.451237 2.138933 1.084887 3.073708 1.751621 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): 5.5324809 2.2749162 1.8234263 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268846 -0.078620 -0.041344 2 H 0.387635 0.504489 -0.023300 -0.048454 0.000915 -0.000442 3 H 0.391173 -0.023300 0.500305 -0.049949 0.001886 0.002264 4 C 0.268846 -0.048454 -0.049949 5.267898 0.548311 0.398272 5 C -0.078620 0.000915 0.001886 0.548311 5.185860 -0.040426 6 H -0.041344 -0.000442 0.002264 0.398272 -0.040426 0.462424 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054758 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000819 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091710 0.003914 -0.001502 0.001074 0.000819 0.000144 13 C 0.246643 -0.044728 -0.041275 -0.091710 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000989 0.003914 -0.000048 -0.000032 16 H -0.041275 -0.000989 0.002894 -0.001502 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091710 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001502 4 C -0.051179 -0.054758 0.000819 0.000007 0.000060 0.001074 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000819 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467700 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471515 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185860 0.396277 0.399826 0.548311 10 H 0.000000 0.000000 0.396277 0.467700 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471515 -0.054758 12 C 0.000007 0.000060 0.548311 -0.051179 -0.054758 5.267898 13 C -0.000071 -0.000006 -0.078620 0.002621 -0.002003 0.268846 14 H 0.000000 0.000032 -0.040426 -0.002170 0.002328 0.398272 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048454 16 H 0.000000 0.000006 0.001886 0.000054 0.002350 -0.049949 13 14 15 16 1 C 0.246643 -0.000211 -0.044728 -0.041275 2 H -0.044728 -0.000032 -0.001539 -0.000989 3 H -0.041275 0.001932 -0.000989 0.002894 4 C -0.091710 0.000144 0.003914 -0.001502 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040426 0.000915 0.001886 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268846 0.398272 -0.048454 -0.049949 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462424 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500305 Mulliken charges: 1 1 C -0.457339 2 H 0.222573 3 H 0.214034 4 C -0.191792 5 C -0.415685 6 H 0.217191 7 H 0.208624 8 H 0.202393 9 C -0.415685 10 H 0.208624 11 H 0.202393 12 C -0.191792 13 C -0.457339 14 H 0.217191 15 H 0.222573 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025399 5 C -0.004667 9 C -0.004667 12 C 0.025399 13 C -0.020731 APT charges: 1 1 C -0.914511 2 H 0.501432 3 H 0.382129 4 C -0.480154 5 C -0.903142 6 H 0.423368 7 H 0.595985 8 H 0.394894 9 C -0.903142 10 H 0.595985 11 H 0.394894 12 C -0.480154 13 C -0.914511 14 H 0.423368 15 H 0.501432 16 H 0.382129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030951 4 C -0.056786 5 C 0.087737 9 C 0.087737 12 C -0.056786 13 C -0.030951 Electronic spatial extent (au): = 723.6872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1940 ZZ= -36.3210 XY= -0.0002 XZ= 0.5889 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6270 ZZ= 2.5000 XY= -0.0002 XZ= 0.5889 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.6041 ZZZ= 0.0000 XYY= -0.0009 XXY= -7.6809 XXZ= -0.0001 XZZ= 0.0001 YZZ= -1.1671 YYZ= 0.0001 XYZ= 0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1631 YYYY= -258.8026 ZZZZ= -99.8162 XXXY= -0.0164 XXXZ= 38.0026 YYYX= -0.0079 YYYZ= 0.0017 ZZZX= 28.6650 ZZZY= 0.0013 XXYY= -131.7652 XXZZ= -117.7513 YYZZ= -63.0248 XXYZ= 0.0008 YYXZ= 11.5257 ZZXY= -0.0031 N-N= 2.192360541175D+02 E-N=-9.767334127222D+02 KE= 2.312753313452D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.611 -0.001 52.557 -4.471 0.000 52.011 This type of calculation cannot be archived. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 11:05:16 2016.