Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IR C\KK_IRC_chair_frozen.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 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=2,140=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=2,140=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; ------------------- KK_frozen_IRC_chair ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97722 1.20637 0.25665 H -1.30076 2.1258 -0.19916 H -0.82322 1.27879 1.31734 C -1.41241 -0.00002 -0.27758 C -0.97721 -1.20635 0.25673 H -1.80414 -0.00007 -1.27959 H -1.30065 -2.12583 -0.19902 H -0.82303 -1.27868 1.31739 C 0.97722 1.20637 -0.25665 H 1.30076 2.1258 0.19916 H 0.82322 1.27879 -1.31734 C 1.41241 -0.00002 0.27758 C 0.9772 -1.20635 -0.25673 H 1.80414 -0.00007 1.27959 H 1.30065 -2.12583 0.19902 H 0.82303 -1.27868 -1.31739 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 -0.977223 1.206370 0.256653 2 1 0 -1.300757 2.125795 -0.199160 3 1 0 -0.823217 1.278791 1.317339 4 6 0 -1.412412 -0.000021 -0.277577 5 6 0 -0.977205 -1.206349 0.256726 6 1 0 -1.804139 -0.000071 -1.279588 7 1 0 -1.300653 -2.125834 -0.199023 8 1 0 -0.823031 -1.278676 1.317386 9 6 0 0.977223 1.206370 -0.256652 10 1 0 1.300759 2.125795 0.199160 11 1 0 0.823215 1.278792 -1.317338 12 6 0 1.412413 -0.000021 0.277576 13 6 0 0.977204 -1.206350 -0.256726 14 1 0 1.804142 -0.000071 1.279587 15 1 0 1.300653 -2.125834 0.199023 16 1 0 0.823030 -1.278678 -1.317385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074252 1.801452 0.000000 4 C 1.389306 2.130190 2.127503 0.000000 5 C 2.412719 3.378713 2.706387 1.389285 0.000000 6 H 2.121162 2.437217 3.056424 1.075861 2.121129 7 H 3.378732 4.251629 3.757495 2.130198 1.076001 8 H 2.706360 3.757467 2.557467 2.127495 1.074244 9 C 2.020728 2.457202 2.392546 2.676971 3.147151 10 H 2.457204 2.631833 2.545391 3.479608 4.036783 11 H 2.392545 2.545387 3.106809 2.777498 3.448930 12 C 2.676972 3.479607 2.777500 2.878859 2.676927 13 C 3.147151 4.036782 3.448931 2.676925 2.020729 14 H 3.199670 4.043068 2.922316 3.573651 3.199569 15 H 4.036784 5.000223 4.165684 3.479504 2.457116 16 H 3.448764 4.165493 4.023996 2.777295 2.392468 6 7 8 9 10 6 H 0.000000 7 H 2.437209 0.000000 8 H 3.056416 1.801470 0.000000 9 C 3.199668 4.036784 3.448763 0.000000 10 H 4.043067 5.000224 4.165494 1.076003 0.000000 11 H 2.922312 4.165684 4.023995 1.074252 1.801452 12 C 3.573649 3.479505 2.777296 1.389305 2.130190 13 C 3.199566 2.457115 2.392469 2.412720 3.378714 14 H 4.423694 4.042884 2.922037 2.121161 2.437216 15 H 4.042882 2.631584 2.545279 3.378732 4.251629 16 H 2.922034 2.545277 3.106692 2.706362 3.757469 11 12 13 14 15 11 H 0.000000 12 C 2.127503 0.000000 13 C 2.706389 1.389286 0.000000 14 H 3.056424 1.075861 2.121130 0.000000 15 H 3.757496 2.130198 1.076001 2.437209 0.000000 16 H 2.557470 2.127495 1.074243 3.056416 1.801469 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): 4.5895894 4.0334896 2.4711709 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 231.7452918959 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.619322325 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 8.36D-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= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372903 0.387630 0.397061 0.438469 -0.112721 -0.042395 2 H 0.387630 0.471790 -0.024087 -0.044487 0.003382 -0.002380 3 H 0.397061 -0.024087 0.474379 -0.049699 0.000558 0.002274 4 C 0.438469 -0.044487 -0.049699 5.303585 0.438496 0.407693 5 C -0.112721 0.003382 0.000558 0.438496 5.372962 -0.042400 6 H -0.042395 -0.002380 0.002274 0.407693 -0.042400 0.468773 7 H 0.003382 -0.000062 -0.000042 -0.044485 0.387631 -0.002379 8 H 0.000559 -0.000042 0.001850 -0.049698 0.397064 0.002274 9 C 0.093369 -0.010548 -0.020977 -0.055771 -0.018447 0.000219 10 H -0.010547 -0.000291 -0.000563 0.001084 0.000187 -0.000016 11 H -0.020977 -0.000563 0.000957 -0.006375 0.000460 0.000397 12 C -0.055771 0.001084 -0.006375 -0.052703 -0.055777 0.000010 13 C -0.018447 0.000187 0.000460 -0.055777 0.093307 0.000218 14 H 0.000219 -0.000016 0.000397 0.000010 0.000218 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010549 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006378 -0.020981 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 0.093369 -0.010547 -0.020977 -0.055771 2 H -0.000062 -0.000042 -0.010548 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020977 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049698 -0.055771 0.001084 -0.006375 -0.052703 5 C 0.387631 0.397064 -0.018447 0.000187 0.000460 -0.055777 6 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 7 H 0.471776 -0.024084 0.000187 0.000000 -0.000011 0.001084 8 H -0.024084 0.474366 0.000460 -0.000011 -0.000005 -0.006378 9 C 0.000187 0.000460 5.372904 0.387630 0.397061 0.438468 10 H 0.000000 -0.000011 0.387630 0.471790 -0.024087 -0.044487 11 H -0.000011 -0.000005 0.397061 -0.024087 0.474380 -0.049699 12 C 0.001084 -0.006378 0.438468 -0.044487 -0.049699 5.303584 13 C -0.010549 -0.020981 -0.112721 0.003382 0.000558 0.438497 14 H -0.000016 0.000397 -0.042395 -0.002380 0.002274 0.407693 15 H -0.000292 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000958 0.000559 -0.000042 0.001850 -0.049698 13 14 15 16 1 C -0.018447 0.000219 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000397 -0.000011 -0.000005 4 C -0.055777 0.000010 0.001084 -0.006378 5 C 0.093307 0.000218 -0.010549 -0.020981 6 H 0.000218 0.000004 -0.000016 0.000397 7 H -0.010549 -0.000016 -0.000292 -0.000563 8 H -0.020981 0.000397 -0.000563 0.000958 9 C -0.112721 -0.042395 0.003382 0.000559 10 H 0.003382 -0.002380 -0.000062 -0.000042 11 H 0.000558 0.002274 -0.000042 0.001850 12 C 0.438497 0.407693 -0.044485 -0.049698 13 C 5.372962 -0.042400 0.387631 0.397064 14 H -0.042400 0.468773 -0.002379 0.002274 15 H 0.387631 -0.002379 0.471776 -0.024084 16 H 0.397064 0.002274 -0.024084 0.474366 Mulliken charges: 1 1 C -0.433379 2 H 0.218413 3 H 0.223822 4 C -0.225049 5 C -0.433390 6 H 0.207328 7 H 0.218423 8 H 0.223832 9 C -0.433379 10 H 0.218413 11 H 0.223822 12 C -0.225049 13 C -0.433390 14 H 0.207327 15 H 0.218423 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 5 C 0.008865 9 C 0.008856 12 C -0.017721 13 C 0.008865 APT charges: 1 1 C -0.980304 2 H 0.531847 3 H 0.401644 4 C -0.373846 5 C -0.980209 6 H 0.467423 7 H 0.531842 8 H 0.401604 9 C -0.980305 10 H 0.531848 11 H 0.401644 12 C -0.373847 13 C -0.980209 14 H 0.467423 15 H 0.531842 16 H 0.401605 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046813 4 C 0.093577 5 C -0.046763 9 C -0.046813 12 C 0.093576 13 C -0.046763 Electronic spatial extent (au): = 569.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6957 YYYY= -308.3052 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= 13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317452918959D+02 E-N=-1.001830580831D+03 KE= 2.312257303417D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.878 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 0.000038564 -0.000048036 -0.000009601 2 1 -0.000015961 -0.000015062 0.000003454 3 1 0.000010066 -0.000025783 -0.000008302 4 6 -0.000023550 -0.000002471 -0.000016601 5 6 0.000030073 0.000050131 -0.000010475 6 1 0.000004688 0.000001790 -0.000001039 7 1 -0.000021703 0.000015988 0.000005908 8 1 0.000002752 0.000023447 -0.000003388 9 6 -0.000038586 -0.000047595 0.000008951 10 1 0.000015836 -0.000015189 -0.000003386 11 1 -0.000009987 -0.000025837 0.000008525 12 6 0.000023393 -0.000003557 0.000017135 13 6 -0.000029559 0.000051372 0.000011226 14 1 -0.000004865 0.000001706 0.000000551 15 1 0.000021747 0.000015621 -0.000005666 16 1 -0.000002909 0.000023476 0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051372 RMS 0.000021379 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 -0.999998 1.202884 0.259872 2 1 0 -1.300664 2.126907 -0.201324 3 1 0 -0.812680 1.276391 1.314541 4 6 0 -1.412412 0.006925 -0.277577 5 6 0 -0.954430 -1.209834 0.253506 6 1 0 -1.804137 0.002811 -1.279589 7 1 0 -1.300749 -2.124723 -0.196858 8 1 0 -0.833568 -1.281076 1.320188 9 6 0 0.999998 1.202884 -0.259871 10 1 0 1.300666 2.126907 0.201324 11 1 0 0.812678 1.276392 -1.314540 12 6 0 1.412413 0.006925 0.277576 13 6 0 0.954429 -1.209835 -0.253506 14 1 0 1.804140 0.002811 1.279588 15 1 0 1.300749 -2.124723 0.196858 16 1 0 0.833568 -1.281078 -1.320187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075603 0.000000 3 H 1.073693 1.805368 0.000000 4 C 1.374501 2.124294 2.122748 0.000000 5 C 2.413157 3.385350 2.706881 1.404386 0.000000 6 H 2.111102 2.434733 3.055241 1.075868 2.131405 7 H 3.372242 4.251632 3.753680 2.136096 1.076933 8 H 2.705924 3.761320 2.557559 2.132337 1.075869 9 C 2.066427 2.479979 2.402078 2.692648 3.147150 10 H 2.479981 2.632309 2.535520 3.476272 4.027658 11 H 2.402076 2.535516 3.090930 2.763668 3.429688 12 C 2.692649 3.476271 2.763671 2.878859 2.661396 13 C 3.147151 4.027657 3.429689 2.661395 1.975045 14 H 3.216082 4.042857 2.910493 3.573651 3.183247 15 H 4.046032 5.000226 4.157327 3.482851 2.434350 16 H 3.468230 4.173867 4.023999 2.791131 2.382965 6 7 8 9 10 6 H 0.000000 7 H 2.439694 0.000000 8 H 3.057648 1.797616 0.000000 9 C 3.216080 4.046032 3.468229 0.000000 10 H 4.042857 5.000227 4.173867 1.075603 0.000000 11 H 2.910489 4.157327 4.023998 1.073693 1.805368 12 C 3.573649 3.482852 2.791132 1.374501 2.124294 13 C 3.183244 2.434349 2.382965 2.413158 3.385351 14 H 4.423691 4.043096 2.933857 2.111102 2.434732 15 H 4.043094 2.631122 2.555175 3.372242 4.251632 16 H 2.933855 2.555174 3.122647 2.705926 3.761322 11 12 13 14 15 11 H 0.000000 12 C 2.122748 0.000000 13 C 2.706883 1.404387 0.000000 14 H 3.055242 1.075869 2.131407 0.000000 15 H 3.753680 2.136096 1.076932 2.439694 0.000000 16 H 2.557562 2.132337 1.075868 3.057648 1.797615 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): 4.5894980 4.0326555 2.4708424 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 231.7441269393 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 0.000012 0.000000 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.620547557 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= 4.76D-02 1.00D-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= 1.86D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-05 8.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.82D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.012511623 -0.001275206 0.002182975 2 1 -0.000075084 -0.000105114 -0.000006930 3 1 0.000502511 -0.000186082 -0.000505293 4 6 -0.000083251 0.003555443 -0.000368649 5 6 0.012711907 -0.002289711 -0.001554972 6 1 -0.000045036 0.000135288 0.000013747 7 1 -0.000017561 0.000209238 0.000171670 8 1 -0.000396936 -0.000043866 -0.000256063 9 6 0.012511592 -0.001274749 -0.002183639 10 1 0.000074965 -0.000105237 0.000006999 11 1 -0.000502429 -0.000186135 0.000505516 12 6 0.000083095 0.003554363 0.000369200 13 6 -0.012711401 -0.002288473 0.001555708 14 1 0.000044860 0.000135204 -0.000014232 15 1 0.000017602 0.000208871 -0.000171426 16 1 0.000396790 -0.000043835 0.000255389 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711907 RMS 0.003796030 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 = 0.000006098 at pt 1 Maximum DWI gradient std dev = 0.024466306 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022722 1.200117 0.263230 2 1 0 -1.303234 2.127728 -0.202212 3 1 0 -0.801192 1.273356 1.310379 4 6 0 -1.412422 0.013447 -0.278082 5 6 0 -0.931443 -1.213612 0.250135 6 1 0 -1.805782 0.005492 -1.279387 7 1 0 -1.301405 -2.123275 -0.194055 8 1 0 -0.841467 -1.282718 1.321181 9 6 0 1.022722 1.200117 -0.263229 10 1 0 1.303235 2.127728 0.202213 11 1 0 0.801191 1.273357 -1.310378 12 6 0 1.412423 0.013446 0.278081 13 6 0 0.931442 -1.213613 -0.250135 14 1 0 1.805784 0.005491 1.279386 15 1 0 1.301404 -2.123276 0.194055 16 1 0 0.841466 -1.282719 -1.321181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075074 0.000000 3 H 1.072829 1.808295 0.000000 4 C 1.361276 2.118458 2.117589 0.000000 5 C 2.415491 3.392256 2.706676 1.419869 0.000000 6 H 2.102375 2.432437 3.053452 1.075829 2.142457 7 H 3.366261 4.251012 3.748418 2.141254 1.077805 8 H 2.704919 3.763655 2.556414 2.136276 1.077038 9 C 2.112108 2.504846 2.410035 2.708936 3.147760 10 H 2.504847 2.637658 2.527172 3.475005 4.020029 11 H 2.410034 2.527170 3.071807 2.748289 3.409140 12 C 2.708937 3.475005 2.748291 2.879074 2.645781 13 C 3.147760 4.020029 3.409140 2.645781 1.928888 14 H 3.234216 4.045370 2.899098 3.575279 3.168277 15 H 4.056019 5.001220 4.147794 3.486165 2.411688 16 H 3.485690 4.181266 4.019572 2.801449 2.370025 6 7 8 9 10 6 H 0.000000 7 H 2.442129 0.000000 8 H 3.058160 1.792768 0.000000 9 C 3.234214 4.056019 3.485689 0.000000 10 H 4.045369 5.001220 4.181265 1.075074 0.000000 11 H 2.899095 4.147794 4.019571 1.072829 1.808295 12 C 3.575278 3.486166 2.801450 1.361276 2.118458 13 C 3.168276 2.411687 2.370025 2.415491 3.392257 14 H 4.426142 4.044415 2.944346 2.102375 2.432436 15 H 4.044414 2.631585 2.562977 3.366261 4.251012 16 H 2.944343 2.562976 3.132786 2.704921 3.763656 11 12 13 14 15 11 H 0.000000 12 C 2.117589 0.000000 13 C 2.706677 1.419869 0.000000 14 H 3.053452 1.075829 2.142457 0.000000 15 H 3.748419 2.141253 1.077805 2.442128 0.000000 16 H 2.556416 2.136277 1.077038 3.058160 1.792768 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): 4.5878120 4.0303888 2.4692501 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 231.7362152345 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.623968412 A.U. after 10 cycles NFock= 10 Conv=0.74D-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= 4.67D-02 9.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 5.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.022669267 -0.001891746 0.003946407 2 1 -0.000351175 -0.000017029 0.000008483 3 1 0.000831524 -0.000262073 -0.000676475 4 6 -0.000021491 0.005626096 -0.000720111 5 6 0.022909970 -0.003796678 -0.003346206 6 1 -0.000165527 0.000213710 0.000033480 7 1 0.000089508 0.000255413 0.000254487 8 1 -0.000529223 -0.000127688 -0.000223396 9 6 0.022669326 -0.001891801 -0.003946431 10 1 0.000351162 -0.000017042 -0.000008488 11 1 -0.000831512 -0.000262078 0.000676444 12 6 0.000021388 0.005626086 0.000720189 13 6 -0.022909902 -0.003796596 0.003346188 14 1 0.000165500 0.000213708 -0.000033463 15 1 -0.000089508 0.000255397 -0.000254488 16 1 0.000529227 -0.000127676 0.000223379 ------------------------------------------------------------------- Cartesian Forces: Max 0.022909970 RMS 0.006823973 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 = 0.000017073 at pt 18 Maximum DWI gradient std dev = 0.017217840 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62860 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045652 1.198172 0.266922 2 1 0 -1.309074 2.128568 -0.202059 3 1 0 -0.790909 1.270695 1.305795 4 6 0 -1.412366 0.019025 -0.278789 5 6 0 -0.908343 -1.217268 0.246483 6 1 0 -1.808286 0.007649 -1.278998 7 1 0 -1.300245 -2.121737 -0.191681 8 1 0 -0.846736 -1.284322 1.320893 9 6 0 1.045652 1.198172 -0.266921 10 1 0 1.309075 2.128568 0.202060 11 1 0 0.790908 1.270696 -1.305794 12 6 0 1.412367 0.019025 0.278788 13 6 0 0.908342 -1.217269 -0.246483 14 1 0 1.808288 0.007649 1.278997 15 1 0 1.300244 -2.121737 0.191681 16 1 0 0.846735 -1.284323 -1.320893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.072106 1.810543 0.000000 4 C 1.350061 2.113464 2.112769 0.000000 5 C 2.419426 3.399470 2.706639 1.434703 0.000000 6 H 2.094951 2.430495 3.051474 1.075779 2.153465 7 H 3.361090 4.250327 3.743054 2.145466 1.078721 8 H 2.704293 3.765762 2.555672 2.139541 1.078263 9 C 2.158364 2.532702 2.419018 2.726239 3.148972 10 H 2.532702 2.649153 2.522718 3.476726 4.014167 11 H 2.419018 2.522717 3.053284 2.734198 3.389245 12 C 2.726240 3.476726 2.734199 2.879238 2.629669 13 C 3.148972 4.014166 3.389245 2.629668 1.882381 14 H 3.253708 4.050898 2.889953 3.577631 3.153821 15 H 4.065794 5.002866 4.137967 3.487472 2.387242 16 H 3.502151 4.188929 4.013662 2.808600 2.354031 6 7 8 9 10 6 H 0.000000 7 H 2.444310 0.000000 8 H 3.058301 1.787405 0.000000 9 C 3.253706 4.065794 3.502151 0.000000 10 H 4.050897 5.002866 4.188929 1.074696 0.000000 11 H 2.889951 4.137967 4.013662 1.072106 1.810543 12 C 3.577629 3.487472 2.808601 1.350061 2.113464 13 C 3.153820 2.387241 2.354031 2.419426 3.399470 14 H 4.429779 4.044768 2.952981 2.094951 2.430495 15 H 4.044767 2.628594 2.566302 3.361090 4.250327 16 H 2.952979 2.566301 3.137974 2.704294 3.765763 11 12 13 14 15 11 H 0.000000 12 C 2.112769 0.000000 13 C 2.706640 1.434703 0.000000 14 H 3.051474 1.075779 2.153465 0.000000 15 H 3.743055 2.145466 1.078721 2.444309 0.000000 16 H 2.555674 2.139541 1.078263 3.058301 1.787405 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): 4.5845523 4.0263583 2.4664062 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 231.7147849745 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.628960864 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= 4.65D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 3.89D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.029226192 -0.001598914 0.005333880 2 1 -0.000879560 0.000032846 0.000128561 3 1 0.000921728 -0.000297038 -0.000776921 4 6 0.000087669 0.006008952 -0.001190734 5 6 0.029382886 -0.004475571 -0.004760508 6 1 -0.000316592 0.000202696 0.000057924 7 1 0.000289022 0.000272072 0.000265420 8 1 -0.000354539 -0.000145040 -0.000300467 9 6 0.029226223 -0.001598949 -0.005333929 10 1 0.000879557 0.000032844 -0.000128564 11 1 -0.000921715 -0.000297045 0.000776915 12 6 -0.000087742 0.006008945 0.001190822 13 6 -0.029382840 -0.004475532 0.004760476 14 1 0.000316569 0.000202695 -0.000057912 15 1 -0.000289025 0.000272070 -0.000265426 16 1 0.000354552 -0.000145029 0.000300462 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382886 RMS 0.008736178 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 = 0.010884297 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068770 1.196999 0.270968 2 1 0 -1.319459 2.129384 -0.200426 3 1 0 -0.782432 1.268353 1.301067 4 6 0 -1.412221 0.023499 -0.279746 5 6 0 -0.885262 -1.220580 0.242511 6 1 0 -1.811760 0.009038 -1.278422 7 1 0 -1.296975 -2.120186 -0.189757 8 1 0 -0.848762 -1.285601 1.319357 9 6 0 1.068770 1.196999 -0.270967 10 1 0 1.319460 2.129384 0.200427 11 1 0 0.782431 1.268354 -1.301066 12 6 0 1.412221 0.023498 0.279745 13 6 0 0.885261 -1.220581 -0.242511 14 1 0 1.811761 0.009037 1.278421 15 1 0 1.296974 -2.120186 0.189757 16 1 0 0.848761 -1.285602 -1.319356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074429 0.000000 3 H 1.071534 1.812251 0.000000 4 C 1.341025 2.109419 2.108379 0.000000 5 C 2.424701 3.406902 2.706641 1.448506 0.000000 6 H 2.088994 2.429054 3.049451 1.075730 2.164162 7 H 3.356793 4.249643 3.737580 2.148665 1.079654 8 H 2.703854 3.767415 2.554880 2.142045 1.079424 9 C 2.205170 2.564753 2.429678 2.744540 3.150650 10 H 2.564754 2.669191 2.524031 3.482441 4.010590 11 H 2.429677 2.524030 3.036428 2.721995 3.370256 12 C 2.744540 3.482441 2.721996 2.879323 2.612957 13 C 3.150650 4.010590 3.370256 2.612957 1.835755 14 H 3.274703 4.060469 2.883787 3.580803 3.139905 15 H 4.075176 5.005678 4.128091 3.486481 2.360980 16 H 3.517011 4.197060 4.006256 2.811863 2.334629 6 7 8 9 10 6 H 0.000000 7 H 2.446179 0.000000 8 H 3.058089 1.781811 0.000000 9 C 3.274702 4.075176 3.517010 0.000000 10 H 4.060468 5.005678 4.197059 1.074429 0.000000 11 H 2.883785 4.128091 4.006256 1.071534 1.812251 12 C 3.580802 3.486482 2.811863 1.341025 2.109419 13 C 3.139904 2.360980 2.334629 2.424702 3.406902 14 H 4.434789 4.043931 2.959078 2.088994 2.429054 15 H 4.043930 2.621564 2.564510 3.356793 4.249643 16 H 2.959077 2.564509 3.137577 2.703855 3.767416 11 12 13 14 15 11 H 0.000000 12 C 2.108379 0.000000 13 C 2.706641 1.448506 0.000000 14 H 3.049451 1.075730 2.164162 0.000000 15 H 3.737580 2.148665 1.079654 2.446178 0.000000 16 H 2.554882 2.142045 1.079424 3.058089 1.781811 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): 4.5804052 4.0201863 2.4624206 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 231.6824711779 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 0.000005 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.634826881 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= 4.63D-02 7.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 4.07D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.032422309 -0.000866065 0.006267853 2 1 -0.001561798 0.000067831 0.000312604 3 1 0.000773563 -0.000262498 -0.000795780 4 6 0.000266448 0.005138294 -0.001613414 5 6 0.032039915 -0.004330127 -0.005679432 6 1 -0.000464047 0.000112060 0.000086462 7 1 0.000573165 0.000261689 0.000222404 8 1 -0.000001721 -0.000121182 -0.000399723 9 6 0.032422334 -0.000866096 -0.006267893 10 1 0.001561797 0.000067830 -0.000312608 11 1 -0.000773553 -0.000262505 0.000795775 12 6 -0.000266511 0.005138289 0.001613492 13 6 -0.032039877 -0.004330095 0.005679400 14 1 0.000464027 0.000112058 -0.000086450 15 1 -0.000573167 0.000261688 -0.000222409 16 1 0.000001733 -0.000121172 0.000399719 ------------------------------------------------------------------- Cartesian Forces: Max 0.032422334 RMS 0.009579880 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 = 0.000014767 at pt 33 Maximum DWI gradient std dev = 0.007882961 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25707 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092137 1.196486 0.275350 2 1 0 -1.335324 2.130128 -0.197117 3 1 0 -0.776346 1.266598 1.296436 4 6 0 -1.411948 0.026846 -0.280921 5 6 0 -0.862531 -1.223408 0.238284 6 1 0 -1.816209 0.009407 -1.277612 7 1 0 -1.291356 -2.118747 -0.188363 8 1 0 -0.847481 -1.286481 1.316791 9 6 0 1.092137 1.196486 -0.275350 10 1 0 1.335325 2.130127 0.197117 11 1 0 0.776345 1.266598 -1.296435 12 6 0 1.411949 0.026846 0.280921 13 6 0 0.862530 -1.223408 -0.238284 14 1 0 1.816211 0.009406 1.277611 15 1 0 1.291356 -2.118747 0.188363 16 1 0 0.847480 -1.286482 -1.316791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074268 0.000000 3 H 1.071100 1.813516 0.000000 4 C 1.334082 2.106345 2.104526 0.000000 5 C 2.431045 3.414573 2.706888 1.461017 0.000000 6 H 2.084497 2.428204 3.047551 1.075696 2.174230 7 H 3.353430 4.249111 3.732348 2.150972 1.080533 8 H 2.703624 3.768703 2.554150 2.143860 1.080455 9 C 2.252625 2.601995 2.442673 2.763789 3.152845 10 H 2.601995 2.699591 2.532457 3.492825 4.009796 11 H 2.442672 2.532456 3.022223 2.712357 3.352821 12 C 2.763790 3.492825 2.712358 2.879247 2.595806 13 C 3.152845 4.009796 3.352821 2.595806 1.789679 14 H 3.297297 4.074856 2.881360 3.584737 3.126609 15 H 4.084039 5.010088 4.118710 3.483052 2.333099 16 H 3.530178 4.206130 3.997997 2.811205 2.312223 6 7 8 9 10 6 H 0.000000 7 H 2.447647 0.000000 8 H 3.057562 1.776283 0.000000 9 C 3.297296 4.084039 3.530178 0.000000 10 H 4.074856 5.010088 4.206129 1.074268 0.000000 11 H 2.881357 4.118711 3.997997 1.071100 1.813516 12 C 3.584736 3.483052 2.811206 1.334082 2.106345 13 C 3.126608 2.333099 2.312223 2.431046 3.414573 14 H 4.441130 4.041669 2.962450 2.084497 2.428204 15 H 4.041669 2.610043 2.557467 3.353430 4.249111 16 H 2.962449 2.557467 3.131876 2.703625 3.768704 11 12 13 14 15 11 H 0.000000 12 C 2.104526 0.000000 13 C 2.706888 1.461017 0.000000 14 H 3.047551 1.075696 2.174230 0.000000 15 H 3.732349 2.150972 1.080533 2.447646 0.000000 16 H 2.554152 2.143860 1.080455 3.057562 1.776283 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): 4.5758643 4.0111491 2.4572247 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 231.6372934766 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.640978627 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= 4.62D-02 6.89D-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= 1.80D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.93D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.033095294 -0.000166344 0.006698080 2 1 -0.002272200 0.000072255 0.000512311 3 1 0.000470921 -0.000170076 -0.000741227 4 6 0.000472497 0.003720495 -0.001871290 5 6 0.031440895 -0.003581916 -0.006006050 6 1 -0.000581883 -0.000025451 0.000119010 7 1 0.000843011 0.000223767 0.000153621 8 1 0.000372049 -0.000072727 -0.000466174 9 6 0.033095315 -0.000166371 -0.006698114 10 1 0.002272199 0.000072254 -0.000512316 11 1 -0.000470913 -0.000170083 0.000741224 12 6 -0.000472551 0.003720490 0.001871359 13 6 -0.031440861 -0.003581888 0.006006020 14 1 0.000581866 -0.000025452 -0.000119000 15 1 -0.000843012 0.000223766 -0.000153625 16 1 -0.000372038 -0.000072719 0.000466171 ------------------------------------------------------------------- Cartesian Forces: Max 0.033095315 RMS 0.009580621 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= -0.0033210143 Current lowest Hessian eigenvalue = 0.0004358664 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006454114 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57127 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115900 1.196437 0.280020 2 1 0 -1.357424 2.130634 -0.192039 3 1 0 -0.773107 1.265699 1.292097 4 6 0 -1.411543 0.029153 -0.282256 5 6 0 -0.840632 -1.225632 0.233952 6 1 0 -1.821618 0.008561 -1.276496 7 1 0 -1.283578 -2.117506 -0.187470 8 1 0 -0.843260 -1.286884 1.313530 9 6 0 1.115901 1.196437 -0.280019 10 1 0 1.357425 2.130634 0.192040 11 1 0 0.773106 1.265699 -1.292096 12 6 0 1.411543 0.029152 0.282256 13 6 0 0.840631 -1.225632 -0.233952 14 1 0 1.821620 0.008560 1.276495 15 1 0 1.283577 -2.117507 0.187471 16 1 0 0.843260 -1.286884 -1.313530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074196 0.000000 3 H 1.070796 1.814442 0.000000 4 C 1.328951 2.104113 2.101246 0.000000 5 C 2.438096 3.422435 2.707574 1.472038 0.000000 6 H 2.081304 2.427904 3.045889 1.075685 2.183351 7 H 3.350952 4.248785 3.727704 2.152558 1.081314 8 H 2.703582 3.769686 2.553636 2.145095 1.081317 9 C 2.300995 2.645336 2.458596 2.783977 3.155725 10 H 2.645336 2.741883 2.549001 3.508327 4.012197 11 H 2.458595 2.549000 3.011449 2.705830 3.337619 12 C 2.783977 3.508327 2.705831 2.878974 2.578586 13 C 3.155725 4.012197 3.337619 2.578586 1.745159 14 H 3.321602 4.094644 2.883270 3.589355 3.114114 15 H 4.092466 5.016534 4.110502 3.477422 2.304315 16 H 3.541835 4.216656 3.989688 2.807065 2.287781 6 7 8 9 10 6 H 0.000000 7 H 2.448597 0.000000 8 H 3.056730 1.771106 0.000000 9 C 3.321601 4.092466 3.541834 0.000000 10 H 4.094643 5.016535 4.216655 1.074196 0.000000 11 H 2.883268 4.110502 3.989688 1.070796 1.814442 12 C 3.589354 3.477422 2.807065 1.328951 2.104113 13 C 3.114113 2.304315 2.287781 2.438096 3.422435 14 H 4.448701 4.038020 2.963298 2.081304 2.427903 15 H 4.038020 2.594392 2.545856 3.350953 4.248784 16 H 2.963296 2.545856 3.121825 2.703583 3.769686 11 12 13 14 15 11 H 0.000000 12 C 2.101246 0.000000 13 C 2.707574 1.472038 0.000000 14 H 3.045889 1.075685 2.183351 0.000000 15 H 3.727704 2.152558 1.081314 2.448596 0.000000 16 H 2.553637 2.145095 1.081317 3.056730 1.771106 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): 4.5715915 3.9980662 2.4506304 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 231.5745934940 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.646986187 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= 4.61D-02 6.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.67D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.032116162 0.000242328 0.006662545 2 1 -0.002895967 0.000033274 0.000685277 3 1 0.000106623 -0.000043937 -0.000640002 4 6 0.000611709 0.002295003 -0.001925354 5 6 0.028310268 -0.002515511 -0.005708765 6 1 -0.000657918 -0.000173588 0.000153458 7 1 0.001007917 0.000173909 0.000091283 8 1 0.000643967 -0.000011474 -0.000472241 9 6 0.032116180 0.000242303 -0.006662573 10 1 0.002895967 0.000033273 -0.000685282 11 1 -0.000106616 -0.000043943 0.000639999 12 6 -0.000611756 0.002295000 0.001925415 13 6 -0.028310239 -0.002515489 0.005708737 14 1 0.000657903 -0.000173589 -0.000153449 15 1 -0.001007918 0.000173908 -0.000091287 16 1 -0.000643957 -0.000011467 0.000472238 ------------------------------------------------------------------- Cartesian Forces: Max 0.032116180 RMS 0.008983996 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 = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005515373 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140319 1.196623 0.284919 2 1 0 -1.386352 2.130615 -0.185207 3 1 0 -0.773079 1.265893 1.288183 4 6 0 -1.411065 0.030559 -0.283680 5 6 0 -0.820214 -1.227157 0.229751 6 1 0 -1.827969 0.006373 -1.275004 7 1 0 -1.274274 -2.116472 -0.186915 8 1 0 -0.836858 -1.286702 1.309986 9 6 0 1.140319 1.196623 -0.284919 10 1 0 1.386353 2.130615 0.185208 11 1 0 0.773079 1.265894 -1.288182 12 6 0 1.411065 0.030558 0.283680 13 6 0 0.820213 -1.227157 -0.229751 14 1 0 1.827970 0.006372 1.275003 15 1 0 1.274273 -2.116472 0.186915 16 1 0 0.836857 -1.286703 -1.309986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074193 0.000000 3 H 1.070608 1.815138 0.000000 4 C 1.325260 2.102509 2.098531 0.000000 5 C 2.445449 3.430355 2.708837 1.481407 0.000000 6 H 2.079163 2.427981 3.044522 1.075694 2.191222 7 H 3.349205 4.248566 3.723910 2.153559 1.081971 8 H 2.703656 3.770358 2.553485 2.145848 1.082003 9 C 2.350751 2.695617 2.478012 2.805222 3.159634 10 H 2.695617 2.797337 2.574382 3.529254 4.018153 11 H 2.478011 2.574381 3.004707 2.702880 3.325358 12 C 2.805222 3.529254 2.702881 2.878596 2.561906 13 C 3.159634 4.018153 3.325358 2.561906 1.703568 14 H 3.347792 4.120254 2.889987 3.594639 3.102745 15 H 4.100788 5.025450 4.104246 3.470193 2.275872 16 H 3.552444 4.229166 3.982226 2.800292 2.262790 6 7 8 9 10 6 H 0.000000 7 H 2.448874 0.000000 8 H 3.055571 1.766511 0.000000 9 C 3.347790 4.100788 3.552444 0.000000 10 H 4.120253 5.025451 4.229166 1.074193 0.000000 11 H 2.889985 4.104247 3.982226 1.070608 1.815138 12 C 3.594638 3.470194 2.800292 1.325260 2.102509 13 C 3.102744 2.275872 2.262790 2.445449 3.430355 14 H 4.457402 4.033310 2.962190 2.079163 2.427981 15 H 4.033309 2.575818 2.531142 3.349205 4.248566 16 H 2.962189 2.531141 3.108950 2.703657 3.770359 11 12 13 14 15 11 H 0.000000 12 C 2.098531 0.000000 13 C 2.708838 1.481407 0.000000 14 H 3.044522 1.075694 2.191222 0.000000 15 H 3.723911 2.153559 1.081971 2.448874 0.000000 16 H 2.553487 2.145848 1.082003 3.055571 1.766511 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): 4.5683056 3.9791909 2.4422561 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 231.4829616745 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 -0.000032 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.652560766 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= 4.60D-02 5.77D-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= 1.82D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.65D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.030156715 0.000322439 0.006254135 2 1 -0.003348592 -0.000053315 0.000804197 3 1 -0.000249960 0.000088948 -0.000518567 4 6 0.000568238 0.001138427 -0.001795049 5 6 0.023401523 -0.001378001 -0.004846416 6 1 -0.000690246 -0.000302613 0.000184298 7 1 0.001017975 0.000128956 0.000057640 8 1 0.000755135 0.000055164 -0.000416192 9 6 0.030156730 0.000322416 -0.006254158 10 1 0.003348592 -0.000053316 -0.000804202 11 1 0.000249965 0.000088942 0.000518565 12 6 -0.000568277 0.001138424 0.001795101 13 6 -0.023401497 -0.001377983 0.004846391 14 1 0.000690234 -0.000302614 -0.000184290 15 1 -0.001017975 0.000128956 -0.000057643 16 1 -0.000755127 0.000055170 0.000416190 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156730 RMS 0.008013299 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 = 0.000006371 at pt 33 Maximum DWI gradient std dev = 0.005025946 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165701 1.196825 0.289983 2 1 0 -1.422447 2.129681 -0.176756 3 1 0 -0.776606 1.267365 1.284791 4 6 0 -1.410687 0.031218 -0.285114 5 6 0 -0.802110 -1.227915 0.225998 6 1 0 -1.835240 0.002794 -1.273098 7 1 0 -1.264481 -2.115576 -0.186404 8 1 0 -0.829320 -1.285785 1.306625 9 6 0 1.165701 1.196825 -0.289983 10 1 0 1.422448 2.129681 0.176757 11 1 0 0.776606 1.267366 -1.284790 12 6 0 1.410687 0.031217 0.285114 13 6 0 0.802110 -1.227915 -0.225998 14 1 0 1.835241 0.002793 1.273097 15 1 0 1.264480 -2.115576 0.186404 16 1 0 0.829320 -1.285785 -1.306625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074236 0.000000 3 H 1.070520 1.815714 0.000000 4 C 1.322647 2.101292 2.096359 0.000000 5 C 2.452683 3.438092 2.710741 1.488964 0.000000 6 H 2.077790 2.428170 3.043459 1.075716 2.197564 7 H 3.347940 4.248206 3.721119 2.154029 1.082499 8 H 2.703713 3.770627 2.553788 2.146186 1.082517 9 C 2.402456 2.753461 2.501489 2.827797 3.165104 10 H 2.753462 2.866774 2.609054 3.555773 4.027968 11 H 2.501488 2.609053 3.002535 2.704009 3.316814 12 C 2.827798 3.555773 2.704010 2.878421 2.546641 13 C 3.165104 4.027968 3.316814 2.546641 1.666680 14 H 3.376075 4.151898 2.901901 3.600677 3.093006 15 H 4.109563 5.037228 4.100827 3.462307 2.249512 16 H 3.562670 4.244110 3.976558 2.792062 2.239162 6 7 8 9 10 6 H 0.000000 7 H 2.448297 0.000000 8 H 3.054059 1.762683 0.000000 9 C 3.376074 4.109563 3.562670 0.000000 10 H 4.151897 5.037228 4.244109 1.074236 0.000000 11 H 2.901899 4.100827 3.976558 1.070520 1.815714 12 C 3.600677 3.462307 2.792062 1.322647 2.101292 13 C 3.093005 2.249512 2.239162 2.452684 3.438092 14 H 4.467162 4.028139 2.959974 2.077790 2.428170 15 H 4.028139 2.556292 2.515442 3.347940 4.248206 16 H 2.959973 2.515442 3.095183 2.703714 3.770627 11 12 13 14 15 11 H 0.000000 12 C 2.096359 0.000000 13 C 2.710742 1.488964 0.000000 14 H 3.043459 1.075716 2.197564 0.000000 15 H 3.721120 2.154029 1.082499 2.448297 0.000000 16 H 2.553789 2.146186 1.082517 3.054059 1.762683 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): 4.5666947 3.9522852 2.4315155 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 231.3415985429 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.657537089 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= 4.58D-02 5.32D-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= 1.85D-03 8.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.54D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.027672936 0.000167499 0.005583076 2 1 -0.003577610 -0.000179004 0.000856848 3 1 -0.000557056 0.000204617 -0.000395463 4 6 0.000245875 0.000337379 -0.001529554 5 6 0.017573922 -0.000357525 -0.003592466 6 1 -0.000683604 -0.000392937 0.000204144 7 1 0.000877241 0.000098443 0.000060506 8 1 0.000710708 0.000121533 -0.000314359 9 6 0.027672948 0.000167478 -0.005583095 10 1 0.003577609 -0.000179005 -0.000856853 11 1 0.000557060 0.000204612 0.000395460 12 6 -0.000245908 0.000337377 0.001529598 13 6 -0.017573900 -0.000357510 0.003592445 14 1 0.000683593 -0.000392938 -0.000204137 15 1 -0.000877241 0.000098443 -0.000060509 16 1 -0.000710701 0.000121538 0.000314358 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672948 RMS 0.006884522 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 = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.004927090 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51361 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192229 1.196857 0.295107 2 1 0 -1.465396 2.127415 -0.167023 3 1 0 -0.784005 1.270188 1.282011 4 6 0 -1.410731 0.031283 -0.286468 5 6 0 -0.787228 -1.227876 0.223041 6 1 0 -1.843365 -0.002095 -1.270813 7 1 0 -1.255486 -2.114703 -0.185544 8 1 0 -0.821822 -1.283954 1.303915 9 6 0 1.192229 1.196857 -0.295107 10 1 0 1.465397 2.127415 0.167024 11 1 0 0.784004 1.270189 -1.282010 12 6 0 1.410731 0.031283 0.286468 13 6 0 0.787227 -1.227876 -0.223041 14 1 0 1.843366 -0.002096 1.270813 15 1 0 1.255485 -2.114704 0.185544 16 1 0 0.821821 -1.283954 -1.303915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.070515 1.816269 0.000000 4 C 1.320809 2.100244 2.094706 0.000000 5 C 2.459380 3.445293 2.713254 1.494603 0.000000 6 H 2.076914 2.428173 3.042673 1.075743 2.202173 7 H 3.346859 4.247349 3.719342 2.153960 1.082899 8 H 2.703575 3.770316 2.554515 2.146154 1.082880 9 C 2.456419 2.818744 2.529462 2.852023 3.172705 10 H 2.818744 2.949769 2.652893 3.587692 4.041711 11 H 2.529461 2.652892 3.005470 2.709770 3.312744 12 C 2.852024 3.587692 2.709771 2.879045 2.533876 13 C 3.172705 4.041711 3.312744 2.533875 1.636428 14 H 3.406512 4.189283 2.919231 3.607684 3.085512 15 H 4.119435 5.052036 4.101128 3.454962 2.227228 16 H 3.573191 4.261611 3.973579 2.783763 2.218959 6 7 8 9 10 6 H 0.000000 7 H 2.446738 0.000000 8 H 3.052202 1.759744 0.000000 9 C 3.406511 4.119435 3.573191 0.000000 10 H 4.189283 5.052036 4.261610 1.074301 0.000000 11 H 2.919229 4.101128 3.973578 1.070515 1.816269 12 C 3.607683 3.454962 2.783763 1.320809 2.100244 13 C 3.085511 2.227228 2.218959 2.459380 3.445293 14 H 4.477929 4.023303 2.957614 2.076914 2.428173 15 H 4.023303 2.538243 2.501220 3.346859 4.247349 16 H 2.957613 2.501220 3.082586 2.703576 3.770317 11 12 13 14 15 11 H 0.000000 12 C 2.094707 0.000000 13 C 2.713255 1.494603 0.000000 14 H 3.042673 1.075743 2.202173 0.000000 15 H 3.719342 2.153960 1.082899 2.446738 0.000000 16 H 2.554517 2.146155 1.082880 3.052202 1.759744 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): 4.5673242 3.9152265 2.4177771 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 231.1235583405 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.661869082 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= 4.57D-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= 1.90D-03 7.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.024973946 -0.000084798 0.004760838 2 1 -0.003565818 -0.000320432 0.000843523 3 1 -0.000792687 0.000284970 -0.000281670 4 6 -0.000377261 -0.000129660 -0.001189678 5 6 0.011870032 0.000422592 -0.002233074 6 1 -0.000647641 -0.000436243 0.000206830 7 1 0.000643741 0.000082489 0.000093336 8 1 0.000566550 0.000181086 -0.000195535 9 6 0.024973956 -0.000084817 -0.004760853 10 1 0.003565817 -0.000320432 -0.000843526 11 1 0.000792691 0.000284966 0.000281668 12 6 0.000377235 -0.000129661 0.001189715 13 6 -0.011870014 0.000422603 0.002233056 14 1 0.000647632 -0.000436243 -0.000206824 15 1 -0.000643740 0.000082489 -0.000093339 16 1 -0.000566546 0.000181091 0.000195533 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973956 RMS 0.005808761 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025602 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 = 2.82752 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219764 1.196600 0.300123 2 1 0 -1.513696 2.123549 -0.156620 3 1 0 -0.795377 1.274226 1.279922 4 6 0 -1.411635 0.030914 -0.287644 5 6 0 -0.776117 -1.227085 0.221128 6 1 0 -1.852175 -0.008036 -1.268298 7 1 0 -1.248380 -2.113759 -0.183945 8 1 0 -0.815325 -1.281085 1.302192 9 6 0 1.219764 1.196600 -0.300122 10 1 0 1.513696 2.123548 0.156620 11 1 0 0.795377 1.274227 -1.279922 12 6 0 1.411635 0.030913 0.287644 13 6 0 0.776116 -1.227085 -0.221128 14 1 0 1.852176 -0.008037 1.268298 15 1 0 1.248379 -2.113759 0.183945 16 1 0 0.815324 -1.281086 -1.302192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074357 0.000000 3 H 1.070578 1.816861 0.000000 4 C 1.319511 2.099215 2.093529 0.000000 5 C 2.465220 3.451588 2.716242 1.498430 0.000000 6 H 2.076303 2.427767 3.042112 1.075767 2.205079 7 H 3.345686 4.245694 3.718408 2.153375 1.083193 8 H 2.703080 3.769269 2.555486 2.145812 1.083122 9 C 2.512288 2.889918 2.561906 2.878061 3.182686 10 H 2.889919 3.043554 2.704622 3.624093 4.058836 11 H 2.561905 2.704621 3.013852 2.720541 3.313503 12 C 2.878062 3.624093 2.720541 2.881286 2.524528 13 C 3.182686 4.058836 3.313503 2.524528 1.614007 14 H 3.438797 4.231210 2.941746 3.615927 3.080675 15 H 4.130824 5.069499 4.105673 3.449303 2.210466 16 H 3.584400 4.281146 3.973826 2.776688 2.203657 6 7 8 9 10 6 H 0.000000 7 H 2.444270 0.000000 8 H 3.050104 1.757693 0.000000 9 C 3.438796 4.130824 3.584400 0.000000 10 H 4.231209 5.069499 4.281145 1.074357 0.000000 11 H 2.941745 4.105673 3.973826 1.070578 1.816861 12 C 3.615927 3.449303 2.776688 1.319511 2.099215 13 C 3.080675 2.210466 2.203658 2.465221 3.451588 14 H 4.489602 4.019517 2.955903 2.076303 2.427767 15 H 4.019517 2.523718 2.490521 3.345686 4.245694 16 H 2.955902 2.490521 3.072757 2.703080 3.769269 11 12 13 14 15 11 H 0.000000 12 C 2.093529 0.000000 13 C 2.716243 1.498430 0.000000 14 H 3.042112 1.075767 2.205079 0.000000 15 H 3.718409 2.153375 1.083193 2.444270 0.000000 16 H 2.555487 2.145812 1.083122 3.050104 1.757693 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): 4.5704950 3.8673016 2.4007541 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 230.8092759198 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.665611575 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= 4.56D-02 4.53D-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= 1.96D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.022284902 -0.000319293 0.003900118 2 1 -0.003344813 -0.000441512 0.000774720 3 1 -0.000948002 0.000321603 -0.000184455 4 6 -0.001197061 -0.000349582 -0.000839268 5 6 0.007283248 0.000924680 -0.001073737 6 1 -0.000595547 -0.000437343 0.000191329 7 1 0.000406682 0.000074768 0.000139397 8 1 0.000401789 0.000226685 -0.000091216 9 6 0.022284909 -0.000319311 -0.003900130 10 1 0.003344811 -0.000441513 -0.000774723 11 1 0.000948005 0.000321599 0.000184453 12 6 0.001197041 -0.000349582 0.000839299 13 6 -0.007283234 0.000924689 0.001073723 14 1 0.000595539 -0.000437343 -0.000191324 15 1 -0.000406681 0.000074768 -0.000139400 16 1 -0.000401785 0.000226689 0.000091214 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284909 RMS 0.004929740 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249684 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14143 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247902 1.196020 0.304839 2 1 0 -1.564867 2.118132 -0.146301 3 1 0 -0.810431 1.279118 1.278546 4 6 0 -1.413783 0.030253 -0.288569 5 6 0 -0.768495 -1.225657 0.220261 6 1 0 -1.861439 -0.014662 -1.265764 7 1 0 -1.243468 -2.112720 -0.181366 8 1 0 -0.810159 -1.277192 1.301515 9 6 0 1.247902 1.196020 -0.304838 10 1 0 1.564868 2.118131 0.146302 11 1 0 0.810431 1.279119 -1.278545 12 6 0 1.413784 0.030252 0.288569 13 6 0 0.768495 -1.225657 -0.220261 14 1 0 1.861440 -0.014663 1.265764 15 1 0 1.243467 -2.112721 0.181365 16 1 0 0.810159 -1.277193 -1.301515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074377 0.000000 3 H 1.070697 1.817501 0.000000 4 C 1.318583 2.098167 2.092737 0.000000 5 C 2.470122 3.456805 2.719490 1.500871 0.000000 6 H 2.075806 2.426924 3.041710 1.075790 2.206650 7 H 3.344275 4.243187 3.717988 2.152402 1.083413 8 H 2.702177 3.767490 2.556414 2.145260 1.083283 9 C 2.569191 2.964304 2.598220 2.905830 3.194699 10 H 2.964304 3.143383 2.761877 3.663429 4.078109 11 H 2.598219 2.761876 3.027525 2.736210 3.318633 12 C 2.905830 3.663429 2.736211 2.885866 2.518793 13 C 3.194700 4.078109 3.318634 2.518792 1.598874 14 H 3.472339 4.275784 2.968658 3.625611 3.078335 15 H 4.143662 5.088637 4.114228 3.445890 2.199179 16 H 3.596216 4.301569 3.977154 2.771533 2.193309 6 7 8 9 10 6 H 0.000000 7 H 2.441241 0.000000 8 H 3.047966 1.756359 0.000000 9 C 3.472338 4.143662 3.596215 0.000000 10 H 4.275783 5.088637 4.301569 1.074377 0.000000 11 H 2.968656 4.114228 3.977153 1.070697 1.817501 12 C 3.625611 3.445890 2.771533 1.318583 2.098167 13 C 3.078334 2.199179 2.193309 2.470122 3.456805 14 H 4.502051 4.017024 2.955115 2.075806 2.426924 15 H 4.017024 2.513249 2.483994 3.344275 4.243187 16 H 2.955114 2.483994 3.066137 2.702177 3.767491 11 12 13 14 15 11 H 0.000000 12 C 2.092737 0.000000 13 C 2.719490 1.500871 0.000000 14 H 3.041710 1.075790 2.206650 0.000000 15 H 3.717988 2.152402 1.083413 2.441241 0.000000 16 H 2.556415 2.145260 1.083283 3.047965 1.756359 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): 4.5761668 3.8100426 2.3807949 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 230.4014027489 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.668864421 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= 4.54D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.019754545 -0.000486628 0.003098613 2 1 -0.002993816 -0.000511406 0.000669105 3 1 -0.001026967 0.000319583 -0.000109264 4 6 -0.002011071 -0.000435686 -0.000530628 5 6 0.004244889 0.001203396 -0.000270997 6 1 -0.000539186 -0.000412464 0.000163782 7 1 0.000234509 0.000068379 0.000181883 8 1 0.000276028 0.000254831 -0.000018973 9 6 0.019754551 -0.000486644 -0.003098622 10 1 0.002993815 -0.000511406 -0.000669108 11 1 0.001026970 0.000319580 0.000109262 12 6 0.002011056 -0.000435686 0.000530652 13 6 -0.004244878 0.001203403 0.000270986 14 1 0.000539180 -0.000412464 -0.000163778 15 1 -0.000234509 0.000068379 -0.000181885 16 1 -0.000276026 0.000254834 0.000018972 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754551 RMS 0.004260769 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005697039 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276276 1.195143 0.309124 2 1 0 -1.616594 2.111479 -0.136688 3 1 0 -0.828590 1.284438 1.277808 4 6 0 -1.417345 0.029388 -0.289217 5 6 0 -0.763414 -1.223708 0.220248 6 1 0 -1.870969 -0.021694 -1.263382 7 1 0 -1.240224 -2.111639 -0.177746 8 1 0 -0.805996 -1.272380 1.301715 9 6 0 1.276276 1.195143 -0.309124 10 1 0 1.616595 2.111478 0.136688 11 1 0 0.828590 1.284438 -1.277807 12 6 0 1.417345 0.029388 0.289217 13 6 0 0.763414 -1.223708 -0.220248 14 1 0 1.870969 -0.021694 1.263381 15 1 0 1.240223 -2.111639 0.177745 16 1 0 0.805996 -1.272380 -1.301715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.070861 1.818171 0.000000 4 C 1.317914 2.097157 2.092211 0.000000 5 C 2.474220 3.461039 2.722769 1.502474 0.000000 6 H 2.075361 2.425813 3.041410 1.075817 2.207413 7 H 3.342626 4.240055 3.717716 2.151231 1.083590 8 H 2.700938 3.765179 2.557029 2.144624 1.083400 9 C 2.626357 3.039425 2.637572 2.935127 3.208022 10 H 3.039425 3.244726 2.822247 3.704225 4.098157 11 H 2.637572 2.822246 3.045884 2.756208 3.327077 12 C 2.935127 3.704225 2.756209 2.893104 2.516091 13 C 3.208022 4.098157 3.327077 2.516091 1.589100 14 H 3.506629 4.321310 2.998968 3.636781 3.077814 15 H 4.157503 5.108327 4.125950 3.444520 2.191984 16 H 3.608231 4.321659 3.982854 2.768212 2.186730 6 7 8 9 10 6 H 0.000000 7 H 2.438097 0.000000 8 H 3.045998 1.755481 0.000000 9 C 3.506629 4.157503 3.608231 0.000000 10 H 4.321310 5.108327 4.321659 1.074354 0.000000 11 H 2.998967 4.125950 3.982854 1.070861 1.818171 12 C 3.636781 3.444520 2.768212 1.317914 2.097157 13 C 3.077814 2.191984 2.186730 2.474220 3.461039 14 H 4.515156 4.015500 2.954967 2.075361 2.425813 15 H 4.015499 2.505791 2.480862 3.342626 4.240055 16 H 2.954966 2.480862 3.062086 2.700939 3.765179 11 12 13 14 15 11 H 0.000000 12 C 2.092211 0.000000 13 C 2.722770 1.502474 0.000000 14 H 3.041410 1.075817 2.207413 0.000000 15 H 3.717717 2.151231 1.083590 2.438097 0.000000 16 H 2.557030 2.144624 1.083400 3.045998 1.755481 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): 4.5841221 3.7463079 2.3586762 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 229.9222119321 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.671715768 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= 4.53D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.46D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 -0.017447005 -0.000593930 0.002409043 2 1 -0.002600534 -0.000526776 0.000549064 3 1 -0.001044906 0.000293532 -0.000057212 4 6 -0.002640360 -0.000473632 -0.000288349 5 6 0.002514448 0.001350821 0.000214679 6 1 -0.000483760 -0.000379117 0.000133392 7 1 0.000139981 0.000060721 0.000213406 8 1 0.000204334 0.000268385 0.000023672 9 6 0.017447009 -0.000593944 -0.002409050 10 1 0.002600532 -0.000526776 -0.000549066 11 1 0.001044908 0.000293529 0.000057210 12 6 0.002640349 -0.000473632 0.000288368 13 6 -0.002514439 0.001350828 -0.000214687 14 1 0.000483756 -0.000379117 -0.000133389 15 1 -0.000139980 0.000060720 -0.000213408 16 1 -0.000204332 0.000268388 -0.000023673 ------------------------------------------------------------------- Cartesian Forces: Max 0.017447009 RMS 0.003736800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006134073 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76962 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304683 1.194004 0.312925 2 1 0 -1.667444 2.103950 -0.128135 3 1 0 -0.849257 1.289862 1.277582 4 6 0 -1.422253 0.028345 -0.289603 5 6 0 -0.759879 -1.221297 0.220889 6 1 0 -1.880619 -0.029028 -1.261232 7 1 0 -1.237862 -2.110574 -0.173094 8 1 0 -0.802255 -1.266735 1.302599 9 6 0 1.304684 1.194004 -0.312925 10 1 0 1.667445 2.103949 0.128135 11 1 0 0.849257 1.289862 -1.277582 12 6 0 1.422253 0.028345 0.289603 13 6 0 0.759878 -1.221297 -0.220889 14 1 0 1.880620 -0.029029 1.261231 15 1 0 1.237862 -2.110574 0.173094 16 1 0 0.802255 -1.266735 -1.302599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074304 0.000000 3 H 1.071058 1.818848 0.000000 4 C 1.317431 2.096265 2.091845 0.000000 5 C 2.477693 3.464500 2.725896 1.503644 0.000000 6 H 2.074965 2.424654 3.041177 1.075851 2.207770 7 H 3.340796 4.236599 3.717316 2.150011 1.083746 8 H 2.699468 3.762587 2.557151 2.143999 1.083492 9 C 2.683372 3.113790 2.679246 2.965718 3.221964 10 H 3.113791 3.344721 2.884052 3.745513 4.117980 11 H 2.679246 2.884051 3.068194 2.779799 3.337762 12 C 2.965719 3.745513 2.779800 2.902876 2.515556 13 C 3.221964 4.117980 3.337762 2.515556 1.582665 14 H 3.541363 4.366772 3.031827 3.649294 3.078319 15 H 4.171850 5.127744 4.139919 3.444601 2.187251 16 H 3.619993 4.340541 3.990115 2.766194 2.182508 6 7 8 9 10 6 H 0.000000 7 H 2.435162 0.000000 8 H 3.044341 1.754847 0.000000 9 C 3.541363 4.171850 3.619992 0.000000 10 H 4.366771 5.127744 4.340541 1.074304 0.000000 11 H 3.031825 4.139919 3.990114 1.071058 1.818848 12 C 3.649294 3.444601 2.766194 1.317431 2.096265 13 C 3.078319 2.187251 2.182508 2.477693 3.464500 14 H 4.528768 4.014356 2.954902 2.074965 2.424654 15 H 4.014355 2.499811 2.479904 3.340796 4.236599 16 H 2.954902 2.479904 3.059658 2.699468 3.762588 11 12 13 14 15 11 H 0.000000 12 C 2.091845 0.000000 13 C 2.725896 1.503644 0.000000 14 H 3.041177 1.075851 2.207770 0.000000 15 H 3.717317 2.150011 1.083746 2.435162 0.000000 16 H 2.557152 2.143999 1.083492 3.044341 1.754847 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): 4.5941908 3.6788396 2.3352087 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 229.3990453803 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.674226583 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= 4.51D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.49D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-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 -0.015370534 -0.000662415 0.001839867 2 1 -0.002223685 -0.000505991 0.000432797 3 1 -0.001021230 0.000257949 -0.000024312 4 6 -0.003010900 -0.000500151 -0.000111637 5 6 0.001604956 0.001431160 0.000503001 6 1 -0.000428906 -0.000347073 0.000106110 7 1 0.000098773 0.000053009 0.000235572 8 1 0.000172616 0.000273517 0.000047828 9 6 0.015370538 -0.000662427 -0.001839873 10 1 0.002223684 -0.000505991 -0.000432798 11 1 0.001021232 0.000257946 0.000024311 12 6 0.003010892 -0.000500152 0.000111651 13 6 -0.001604949 0.001431165 -0.000503008 14 1 0.000428903 -0.000347072 -0.000106107 15 1 -0.000098773 0.000053009 -0.000235574 16 1 -0.000172615 0.000273519 -0.000047829 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370538 RMS 0.003299440 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 = 0.006332254 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08386 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333031 1.192628 0.316232 2 1 0 -1.716777 2.095809 -0.120803 3 1 0 -0.871953 1.295216 1.277748 4 6 0 -1.428298 0.027116 -0.289758 5 6 0 -0.757189 -1.218444 0.222076 6 1 0 -1.890233 -0.036676 -1.259340 7 1 0 -1.235801 -2.109553 -0.167378 8 1 0 -0.798435 -1.260264 1.304055 9 6 0 1.333031 1.192627 -0.316232 10 1 0 1.716778 2.095808 0.120803 11 1 0 0.871953 1.295216 -1.277748 12 6 0 1.428298 0.027116 0.289757 13 6 0 0.757189 -1.218444 -0.222076 14 1 0 1.890234 -0.036677 1.259340 15 1 0 1.235801 -2.109554 0.167378 16 1 0 0.798435 -1.260264 -1.304055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.071276 1.819511 0.000000 4 C 1.317086 2.095532 2.091571 0.000000 5 C 2.480670 3.467369 2.728755 1.504587 0.000000 6 H 2.074629 2.423601 3.040994 1.075892 2.207930 7 H 3.338822 4.233034 3.716615 2.148811 1.083891 8 H 2.697826 3.759893 2.556672 2.143435 1.083572 9 C 2.740055 3.186732 2.722729 2.997341 3.236057 10 H 3.186733 3.442046 2.946354 3.786759 4.137033 11 H 2.722729 2.946353 3.093828 2.806306 3.349935 12 C 2.997342 3.786760 2.806307 2.914786 2.516417 13 C 3.236057 4.137033 3.349935 2.516417 1.578167 14 H 3.576322 4.411668 3.066586 3.662843 3.079178 15 H 4.186341 5.146439 4.155479 3.445541 2.183822 16 H 3.631137 4.357706 3.998297 2.764866 2.179631 6 7 8 9 10 6 H 0.000000 7 H 2.432588 0.000000 8 H 3.043055 1.754336 0.000000 9 C 3.576321 4.186341 3.631137 0.000000 10 H 4.411668 5.146439 4.357706 1.074242 0.000000 11 H 3.066585 4.155479 3.998297 1.071276 1.819511 12 C 3.662843 3.445541 2.764866 1.317086 2.095532 13 C 3.079178 2.183822 2.179631 2.480671 3.467369 14 H 4.542650 4.013033 2.954337 2.074629 2.423601 15 H 4.013033 2.494169 2.480210 3.338822 4.233034 16 H 2.954336 2.480210 3.058141 2.697826 3.759893 11 12 13 14 15 11 H 0.000000 12 C 2.091571 0.000000 13 C 2.728755 1.504587 0.000000 14 H 3.040994 1.075892 2.207930 0.000000 15 H 3.716616 2.148811 1.083891 2.432587 0.000000 16 H 2.556673 2.143435 1.083572 3.043055 1.754336 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): 4.6062917 3.6096821 2.3110478 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 228.8547255093 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.676440305 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= 4.48D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.013513370 -0.000704971 0.001378878 2 1 -0.001888747 -0.000468607 0.000329814 3 1 -0.000973081 0.000221878 -0.000004655 4 6 -0.003137628 -0.000520905 0.000012057 5 6 0.001129157 0.001469075 0.000691444 6 1 -0.000372920 -0.000318562 0.000083355 7 1 0.000083180 0.000046894 0.000252729 8 1 0.000162709 0.000275202 0.000062442 9 6 0.013513373 -0.000704981 -0.001378883 10 1 0.001888745 -0.000468607 -0.000329815 11 1 0.000973082 0.000221876 0.000004653 12 6 0.003137621 -0.000520906 -0.000012046 13 6 -0.001129151 0.001469079 -0.000691449 14 1 0.000372917 -0.000318561 -0.000083353 15 1 -0.000083179 0.000046894 -0.000252730 16 1 -0.000162708 0.000275203 -0.000062442 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513373 RMS 0.002918015 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 = 0.006341262 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39814 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361274 1.191025 0.319056 2 1 0 -1.764408 2.087211 -0.114753 3 1 0 -0.896348 1.300432 1.278221 4 6 0 -1.435214 0.025691 -0.289712 5 6 0 -0.754938 -1.215161 0.223783 6 1 0 -1.899595 -0.044670 -1.257722 7 1 0 -1.233752 -2.108576 -0.160491 8 1 0 -0.794188 -1.252906 1.306059 9 6 0 1.361274 1.191025 -0.319056 10 1 0 1.764408 2.087211 0.114753 11 1 0 0.896348 1.300432 -1.278220 12 6 0 1.435214 0.025690 0.289712 13 6 0 0.754938 -1.215161 -0.223783 14 1 0 1.899595 -0.044671 1.257721 15 1 0 1.233751 -2.108576 0.160491 16 1 0 0.794188 -1.252906 -1.306059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.071505 1.820144 0.000000 4 C 1.316841 2.094957 2.091352 0.000000 5 C 2.483234 3.469769 2.731308 1.505379 0.000000 6 H 2.074358 2.422719 3.040856 1.075938 2.207973 7 H 3.336704 4.229458 3.715517 2.147645 1.084029 8 H 2.696027 3.757182 2.555532 2.142943 1.083644 9 C 2.796328 3.258032 2.767692 3.029721 3.250040 10 H 3.258032 3.536271 3.008704 3.827667 4.155076 11 H 2.767692 3.008704 3.122363 2.835189 3.363179 12 C 3.029721 3.827668 2.835189 2.928325 2.518100 13 C 3.250040 4.155076 3.363179 2.518100 1.574815 14 H 3.611274 4.455729 3.102744 3.677017 3.079874 15 H 4.200794 5.164238 4.172287 3.446905 2.181074 16 H 3.641403 4.372872 4.006988 2.763694 2.177529 6 7 8 9 10 6 H 0.000000 7 H 2.430426 0.000000 8 H 3.042158 1.753897 0.000000 9 C 3.611274 4.200794 3.641403 0.000000 10 H 4.455729 5.164238 4.372871 1.074177 0.000000 11 H 3.102743 4.172287 4.006987 1.071505 1.820144 12 C 3.677016 3.446905 2.763694 1.316841 2.094957 13 C 3.079874 2.181074 2.177529 2.483234 3.469769 14 H 4.556457 4.011097 2.952734 2.074358 2.422719 15 H 4.011097 2.488293 2.481338 3.336704 4.229458 16 H 2.952734 2.481338 3.057139 2.696027 3.757182 11 12 13 14 15 11 H 0.000000 12 C 2.091352 0.000000 13 C 2.731308 1.505379 0.000000 14 H 3.040856 1.075938 2.207973 0.000000 15 H 3.715517 2.147645 1.084029 2.430426 0.000000 16 H 2.555533 2.142943 1.083644 3.042158 1.753897 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): 4.6203565 3.5402275 2.2866698 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 228.3052897808 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.678391762 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= 4.46D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011859703 -0.000727096 0.001009324 2 1 -0.001600622 -0.000426414 0.000242626 3 1 -0.000912998 0.000189215 0.000006813 4 6 -0.003075459 -0.000531954 0.000097388 5 6 0.000867214 0.001470342 0.000831769 6 1 -0.000315194 -0.000292602 0.000064391 7 1 0.000076454 0.000042907 0.000267677 8 1 0.000162669 0.000275604 0.000071962 9 6 0.011859705 -0.000727104 -0.001009328 10 1 0.001600621 -0.000426413 -0.000242626 11 1 0.000912999 0.000189213 -0.000006815 12 6 0.003075454 -0.000531954 -0.000097380 13 6 -0.000867210 0.001470345 -0.000831773 14 1 0.000315192 -0.000292602 -0.000064389 15 1 -0.000076454 0.000042907 -0.000267678 16 1 -0.000162668 0.000275605 -0.000071963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859705 RMS 0.002578798 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 = 0.006286006 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71243 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389386 1.189209 0.321418 2 1 0 -1.810339 2.078245 -0.110014 3 1 0 -0.922246 1.305500 1.278956 4 6 0 -1.442731 0.024065 -0.289488 5 6 0 -0.752898 -1.211469 0.226039 6 1 0 -1.908439 -0.053025 -1.256403 7 1 0 -1.231627 -2.107630 -0.152277 8 1 0 -0.789280 -1.244571 1.308634 9 6 0 1.389386 1.189209 -0.321418 10 1 0 1.810340 2.078244 0.110014 11 1 0 0.922246 1.305500 -1.278955 12 6 0 1.442731 0.024064 0.289488 13 6 0 0.752898 -1.211469 -0.226040 14 1 0 1.908439 -0.053026 1.256403 15 1 0 1.231626 -2.107631 0.152277 16 1 0 0.789279 -1.244571 -1.308634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.071738 1.820736 0.000000 4 C 1.316667 2.094517 2.091171 0.000000 5 C 2.485451 3.471791 2.733578 1.506049 0.000000 6 H 2.074146 2.422012 3.040758 1.075988 2.207918 7 H 3.334430 4.225901 3.713974 2.146512 1.084163 8 H 2.694069 3.754494 2.553707 2.142529 1.083712 9 C 2.852159 3.327660 2.813958 3.062591 3.263793 10 H 3.327660 3.627359 3.070925 3.868039 4.172033 11 H 2.813958 3.070925 3.153579 2.866049 3.377314 12 C 3.062591 3.868039 2.866050 2.942975 2.520189 13 C 3.263793 4.172034 3.377314 2.520189 1.572194 14 H 3.645956 4.498747 3.139886 3.691350 3.079992 15 H 4.215147 5.181110 4.190231 3.448401 2.178734 16 H 3.650608 4.385865 4.015944 2.762239 2.175920 6 7 8 9 10 6 H 0.000000 7 H 2.428697 0.000000 8 H 3.041663 1.753512 0.000000 9 C 3.645955 4.215147 3.650607 0.000000 10 H 4.498746 5.181110 4.385865 1.074114 0.000000 11 H 3.139885 4.190231 4.015943 1.071738 1.820736 12 C 3.691349 3.448401 2.762239 1.316667 2.094517 13 C 3.079992 2.178734 2.175920 2.485451 3.471791 14 H 4.569765 4.008216 2.949609 2.074146 2.422012 15 H 4.008216 2.482010 2.483163 3.334430 4.225901 16 H 2.949609 2.483162 3.056459 2.694069 3.754494 11 12 13 14 15 11 H 0.000000 12 C 2.091171 0.000000 13 C 2.733578 1.506049 0.000000 14 H 3.040758 1.075988 2.207918 0.000000 15 H 3.713974 2.146512 1.084163 2.428697 0.000000 16 H 2.553708 2.142529 1.083712 3.041663 1.753512 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): 4.6362772 3.4714170 2.2624109 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 227.7612275258 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.680110944 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= 4.44D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.010392907 -0.000732518 0.000715663 2 1 -0.001355591 -0.000384681 0.000170333 3 1 -0.000849002 0.000160813 0.000013446 4 6 -0.002884851 -0.000530113 0.000156924 5 6 0.000713032 0.001438574 0.000943872 6 1 -0.000256575 -0.000267878 0.000048353 7 1 0.000071718 0.000040924 0.000280942 8 1 0.000166269 0.000274879 0.000077821 9 6 0.010392909 -0.000732525 -0.000715666 10 1 0.001355590 -0.000384681 -0.000170334 11 1 0.000849003 0.000160812 -0.000013447 12 6 0.002884847 -0.000530113 -0.000156918 13 6 -0.000713029 0.001438577 -0.000943874 14 1 0.000256573 -0.000267878 -0.000048352 15 1 -0.000071718 0.000040924 -0.000280943 16 1 -0.000166269 0.000274880 -0.000077821 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392909 RMS 0.002275362 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 = 0.006255568 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02674 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417352 1.187190 0.323340 2 1 0 -1.854632 2.068961 -0.106605 3 1 0 -0.949547 1.310431 1.279943 4 6 0 -1.450599 0.022244 -0.289100 5 6 0 -0.750933 -1.207400 0.228888 6 1 0 -1.916470 -0.061728 -1.255421 7 1 0 -1.229431 -2.106702 -0.142578 8 1 0 -0.783544 -1.235173 1.311816 9 6 0 1.417352 1.187190 -0.323340 10 1 0 1.854633 2.068960 0.106606 11 1 0 0.949547 1.310431 -1.279943 12 6 0 1.450599 0.022244 0.289100 13 6 0 0.750932 -1.207400 -0.228888 14 1 0 1.916471 -0.061728 1.255421 15 1 0 1.229430 -2.106703 0.142578 16 1 0 0.783543 -1.235173 -1.311816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074052 0.000000 3 H 1.071970 1.821281 0.000000 4 C 1.316543 2.094182 2.091023 0.000000 5 C 2.487388 3.473507 2.735624 1.506609 0.000000 6 H 2.073982 2.421453 3.040696 1.076041 2.207763 7 H 3.331984 4.222361 3.711968 2.145413 1.084293 8 H 2.691958 3.751860 2.551210 2.142194 1.083775 9 C 2.907531 3.395641 2.861453 3.095708 3.277266 10 H 3.395641 3.715388 3.132972 3.907709 4.187895 11 H 2.861453 3.132971 3.187409 2.898602 3.392297 12 C 3.095709 3.907709 2.898603 2.958254 2.522378 13 C 3.277266 4.187895 3.392297 2.522378 1.570082 14 H 3.680074 4.540503 3.177653 3.705368 3.079184 15 H 4.229404 5.197086 4.209316 3.449828 2.176702 16 H 3.658622 4.396567 4.025037 2.760152 2.174662 6 7 8 9 10 6 H 0.000000 7 H 2.427419 0.000000 8 H 3.041579 1.753180 0.000000 9 C 3.680073 4.229404 3.658622 0.000000 10 H 4.540503 5.197086 4.396567 1.074052 0.000000 11 H 3.177653 4.209316 4.025036 1.071970 1.821281 12 C 3.705368 3.449828 2.760152 1.316543 2.094182 13 C 3.079184 2.176702 2.174662 2.487388 3.473507 14 H 4.582114 4.004125 2.944525 2.073982 2.421453 15 H 4.004125 2.475340 2.485708 3.331985 4.222361 16 H 2.944525 2.485708 3.056012 2.691958 3.751860 11 12 13 14 15 11 H 0.000000 12 C 2.091023 0.000000 13 C 2.735624 1.506609 0.000000 14 H 3.040696 1.076041 2.207763 0.000000 15 H 3.711968 2.145413 1.084293 2.427419 0.000000 16 H 2.551210 2.142194 1.083775 3.041579 1.753180 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): 4.6539082 3.4039052 2.2385133 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 227.2294377448 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.681624474 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= 4.42D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-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 -0.009095894 -0.000725438 0.000484957 2 1 -0.001147824 -0.000345405 0.000111184 3 1 -0.000785560 0.000136194 0.000017050 4 6 -0.002617545 -0.000514888 0.000199659 5 6 0.000617000 0.001379961 0.001032085 6 1 -0.000198894 -0.000243588 0.000034936 7 1 0.000067214 0.000040759 0.000291681 8 1 0.000170305 0.000272407 0.000080087 9 6 0.009095895 -0.000725443 -0.000484959 10 1 0.001147823 -0.000345405 -0.000111184 11 1 0.000785561 0.000136193 -0.000017050 12 6 0.002617542 -0.000514888 -0.000199655 13 6 -0.000616998 0.001379963 -0.001032087 14 1 0.000198893 -0.000243588 -0.000034935 15 1 -0.000067213 0.000040759 -0.000291682 16 1 -0.000170304 0.000272408 -0.000080087 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095895 RMS 0.002004054 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 = 0.006312270 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34104 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445156 1.184978 0.324850 2 1 0 -1.897351 2.059396 -0.104538 3 1 0 -0.978205 1.315231 1.281197 4 6 0 -1.458597 0.020243 -0.288553 5 6 0 -0.748953 -1.202991 0.232367 6 1 0 -1.923403 -0.070735 -1.254815 7 1 0 -1.227194 -2.105775 -0.131270 8 1 0 -0.776866 -1.224656 1.315626 9 6 0 1.445156 1.184977 -0.324850 10 1 0 1.897352 2.059395 0.104538 11 1 0 0.978205 1.315231 -1.281196 12 6 0 1.458597 0.020243 0.288553 13 6 0 0.748953 -1.202991 -0.232367 14 1 0 1.923403 -0.070735 1.254815 15 1 0 1.227193 -2.105775 0.131270 16 1 0 0.776865 -1.224656 -1.315627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072198 1.821777 0.000000 4 C 1.316454 2.093922 2.090905 0.000000 5 C 2.489105 3.474981 2.737525 1.507068 0.000000 6 H 2.073855 2.421006 3.040667 1.076096 2.207498 7 H 3.329355 4.218823 3.709493 2.144350 1.084419 8 H 2.689718 3.749313 2.548087 2.141944 1.083836 9 C 2.962434 3.462009 2.910160 3.128851 3.290441 10 H 3.462009 3.800459 3.194861 3.946525 4.202670 11 H 2.910160 3.194860 3.223880 2.932634 3.408136 12 C 3.128851 3.946525 2.932634 2.973731 2.524428 13 C 3.290441 4.202670 3.408136 2.524428 1.568343 14 H 3.713333 4.580771 3.215732 3.718627 3.077156 15 H 4.243581 5.212200 4.229586 3.451040 2.174947 16 H 3.665362 4.404903 4.034203 2.757163 2.173678 6 7 8 9 10 6 H 0.000000 7 H 2.426613 0.000000 8 H 3.041916 1.752905 0.000000 9 C 3.713333 4.243581 3.665362 0.000000 10 H 4.580771 5.212200 4.404902 1.073993 0.000000 11 H 3.215731 4.229586 4.034202 1.072198 1.821777 12 C 3.718627 3.451040 2.757163 1.316454 2.093922 13 C 3.077156 2.174947 2.173678 2.489106 3.474981 14 H 4.593056 3.998610 2.937122 2.073855 2.421006 15 H 3.998610 2.468389 2.489041 3.329355 4.218823 16 H 2.937121 2.489041 3.055744 2.689718 3.749313 11 12 13 14 15 11 H 0.000000 12 C 2.090905 0.000000 13 C 2.737525 1.507068 0.000000 14 H 3.040667 1.076096 2.207498 0.000000 15 H 3.709493 2.144350 1.084419 2.426613 0.000000 16 H 2.548087 2.141944 1.083836 3.041916 1.752905 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): 4.6730942 3.3381572 2.2151578 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 226.7146873340 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.682956260 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= 4.40D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-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 -0.007951664 -0.000710172 0.000306916 2 1 -0.000971801 -0.000309339 0.000063699 3 1 -0.000724697 0.000114489 0.000018366 4 6 -0.002313779 -0.000487403 0.000230951 5 6 0.000553849 0.001302036 0.001094731 6 1 -0.000144381 -0.000219398 0.000024309 7 1 0.000063028 0.000042285 0.000298619 8 1 0.000172883 0.000267503 0.000078459 9 6 0.007951666 -0.000710176 -0.000306917 10 1 0.000971800 -0.000309339 -0.000063699 11 1 0.000724698 0.000114489 -0.000018366 12 6 0.002313776 -0.000487403 -0.000230948 13 6 -0.000553847 0.001302038 -0.001094732 14 1 0.000144379 -0.000219398 -0.000024308 15 1 -0.000063028 0.000042285 -0.000298620 16 1 -0.000172883 0.000267504 -0.000078459 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951666 RMS 0.001762188 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 = 0.006524062 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65534 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472783 1.182577 0.325981 2 1 0 -1.938560 2.049575 -0.103796 3 1 0 -1.008189 1.319890 1.282736 4 6 0 -1.466540 0.018083 -0.287848 5 6 0 -0.746898 -1.198279 0.236493 6 1 0 -1.928996 -0.079978 -1.254610 7 1 0 -1.224944 -2.104824 -0.118299 8 1 0 -0.769187 -1.213005 1.320057 9 6 0 1.472783 1.182576 -0.325981 10 1 0 1.938561 2.049574 0.103797 11 1 0 1.008189 1.319890 -1.282736 12 6 0 1.466540 0.018082 0.287847 13 6 0 0.746897 -1.198279 -0.236493 14 1 0 1.928996 -0.079979 1.254609 15 1 0 1.224944 -2.104824 0.118299 16 1 0 0.769187 -1.213006 -1.320057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.072419 1.822224 0.000000 4 C 1.316385 2.093714 2.090818 0.000000 5 C 2.490661 3.476264 2.739356 1.507433 0.000000 6 H 2.073751 2.420632 3.040664 1.076155 2.207111 7 H 3.326531 4.215268 3.706555 2.143326 1.084541 8 H 2.687387 3.746895 2.544420 2.141783 1.083893 9 C 3.016855 3.526800 2.960076 3.161822 3.303306 10 H 3.526800 3.882675 3.256635 3.984351 4.216378 11 H 2.960076 3.256635 3.263040 2.967961 3.424845 12 C 3.161822 3.984351 2.967961 2.989044 2.526159 13 C 3.303306 4.216378 3.424845 2.526159 1.566889 14 H 3.745464 4.619335 3.253841 3.730745 3.073689 15 H 4.257683 5.226482 4.251055 3.451923 2.173465 16 H 3.670788 4.410852 4.043409 2.753091 2.172919 6 7 8 9 10 6 H 0.000000 7 H 2.426291 0.000000 8 H 3.042666 1.752690 0.000000 9 C 3.745463 4.257683 3.670788 0.000000 10 H 4.619335 5.226482 4.410852 1.073938 0.000000 11 H 3.253841 4.251054 4.043409 1.072419 1.822224 12 C 3.730744 3.451923 2.753091 1.316385 2.093714 13 C 3.073689 2.173465 2.172919 2.490661 3.476264 14 H 4.602204 3.991517 2.927153 2.073751 2.420632 15 H 3.991517 2.461286 2.493215 3.326531 4.215268 16 H 2.927153 2.493215 3.055617 2.687387 3.746895 11 12 13 14 15 11 H 0.000000 12 C 2.090818 0.000000 13 C 2.739357 1.507433 0.000000 14 H 3.040664 1.076155 2.207111 0.000000 15 H 3.706555 2.143326 1.084541 2.426291 0.000000 16 H 2.544421 2.141783 1.083893 3.042666 1.752690 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): 4.6936959 3.2744915 2.1924774 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 226.2203381771 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.684127745 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= 4.38D-02 3.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-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 -0.006943874 -0.000690318 0.000173467 2 1 -0.000822804 -0.000276801 0.000026864 3 1 -0.000666939 0.000094872 0.000017587 4 6 -0.002003424 -0.000449313 0.000253366 5 6 0.000508827 0.001211837 0.001128538 6 1 -0.000095182 -0.000195247 0.000016798 7 1 0.000059608 0.000045332 0.000300539 8 1 0.000172739 0.000259638 0.000072762 9 6 0.006943875 -0.000690321 -0.000173468 10 1 0.000822804 -0.000276801 -0.000026864 11 1 0.000666939 0.000094872 -0.000017588 12 6 0.002003422 -0.000449313 -0.000253364 13 6 -0.000508826 0.001211839 -0.001128540 14 1 0.000095182 -0.000195247 -0.000016797 15 1 -0.000059608 0.000045332 -0.000300540 16 1 -0.000172739 0.000259639 -0.000072762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943875 RMS 0.001547300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985635 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96964 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500216 1.179987 0.326777 2 1 0 -1.978335 2.039516 -0.104319 3 1 0 -1.039452 1.324377 1.284579 4 6 0 -1.474284 0.015794 -0.286985 5 6 0 -0.744727 -1.193299 0.241247 6 1 0 -1.933087 -0.089368 -1.254810 7 1 0 -1.222692 -2.103816 -0.103702 8 1 0 -0.760515 -1.200258 1.325058 9 6 0 1.500216 1.179987 -0.326777 10 1 0 1.978335 2.039516 0.104319 11 1 0 1.039452 1.324377 -1.284579 12 6 0 1.474284 0.015793 0.286985 13 6 0 0.744727 -1.193299 -0.241247 14 1 0 1.933087 -0.089369 1.254810 15 1 0 1.222692 -2.103816 0.103702 16 1 0 0.760515 -1.200258 -1.325058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.072631 1.822626 0.000000 4 C 1.316329 2.093535 2.090761 0.000000 5 C 2.492100 3.477398 2.741185 1.507709 0.000000 6 H 2.073658 2.420294 3.040683 1.076218 2.206592 7 H 3.323506 4.211674 3.703162 2.142344 1.084657 8 H 2.685012 3.744642 2.540320 2.141712 1.083948 9 C 3.070786 3.590069 3.011185 3.194461 3.315857 10 H 3.590069 3.962167 3.318355 4.021088 4.229055 11 H 3.011185 3.318355 3.304908 3.004405 3.442402 12 C 3.194461 4.021088 3.004406 3.003913 2.527450 13 C 3.315857 4.229055 3.442402 2.527450 1.565654 14 H 3.776252 4.656029 3.291740 3.741439 3.068658 15 H 4.271692 5.239947 4.273672 3.452399 2.172256 16 H 3.674920 4.414481 4.052638 2.747854 2.172352 6 7 8 9 10 6 H 0.000000 7 H 2.426461 0.000000 8 H 3.043800 1.752535 0.000000 9 C 3.776252 4.271692 3.674919 0.000000 10 H 4.656029 5.239947 4.414481 1.073887 0.000000 11 H 3.291740 4.273672 4.052637 1.072631 1.822626 12 C 3.741439 3.452399 2.747854 1.316329 2.093535 13 C 3.068658 2.172256 2.172352 2.492100 3.477398 14 H 4.609284 3.982775 2.914534 2.073658 2.420294 15 H 3.982775 2.454163 2.498247 3.323506 4.211674 16 H 2.914533 2.498247 3.055593 2.685012 3.744642 11 12 13 14 15 11 H 0.000000 12 C 2.090761 0.000000 13 C 2.741185 1.507709 0.000000 14 H 3.040683 1.076218 2.206592 0.000000 15 H 3.703162 2.142344 1.084657 2.426461 0.000000 16 H 2.540320 2.141712 1.083948 3.043800 1.752535 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): 4.7156076 3.2130913 2.1705573 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 225.7485300646 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.685157913 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= 4.36D-02 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.56D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-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 -0.006057040 -0.000668352 0.000078141 2 1 -0.000696813 -0.000247879 -0.000000091 3 1 -0.000612019 0.000076723 0.000014810 4 6 -0.001707598 -0.000402336 0.000267805 5 6 0.000472357 0.001115022 0.001130702 6 1 -0.000053028 -0.000171213 0.000012574 7 1 0.000057226 0.000049568 0.000296486 8 1 0.000169029 0.000248468 0.000063217 9 6 0.006057041 -0.000668355 -0.000078142 10 1 0.000696813 -0.000247879 0.000000091 11 1 0.000612020 0.000076723 -0.000014811 12 6 0.001707596 -0.000402336 -0.000267803 13 6 -0.000472356 0.001115023 -0.001130702 14 1 0.000053027 -0.000171213 -0.000012573 15 1 -0.000057226 0.000049568 -0.000296486 16 1 -0.000169029 0.000248468 -0.000063217 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057041 RMS 0.001356816 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 = 0.007808407 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28395 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527449 1.177201 0.327298 2 1 0 -2.016780 2.029232 -0.105982 3 1 0 -1.071917 1.328634 1.286737 4 6 0 -1.481733 0.013414 -0.285971 5 6 0 -0.742423 -1.188082 0.246569 6 1 0 -1.935620 -0.098793 -1.255395 7 1 0 -1.220430 -2.102711 -0.087625 8 1 0 -0.750930 -1.186509 1.330535 9 6 0 1.527449 1.177201 -0.327297 10 1 0 2.016780 2.029231 0.105982 11 1 0 1.071917 1.328634 -1.286737 12 6 0 1.481733 0.013413 0.285971 13 6 0 0.742422 -1.188083 -0.246570 14 1 0 1.935620 -0.098794 1.255395 15 1 0 1.220429 -2.102711 0.087625 16 1 0 0.750930 -1.186509 -1.330535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073840 0.000000 3 H 1.072831 1.822984 0.000000 4 C 1.316279 2.093369 2.090733 0.000000 5 C 2.493462 3.478418 2.743060 1.507903 0.000000 6 H 2.073567 2.419964 3.040718 1.076284 2.205939 7 H 3.320278 4.208024 3.699332 2.141402 1.084768 8 H 2.682646 3.742585 2.535921 2.141723 1.084000 9 C 3.124243 3.651917 3.063453 3.226652 3.328094 10 H 3.651917 4.039125 3.380099 4.056691 4.240763 11 H 3.063453 3.380099 3.349447 3.041787 3.460740 12 C 3.226652 4.056691 3.041787 3.018153 2.528243 13 C 3.328094 4.240764 3.460740 2.528243 1.564593 14 H 3.805571 4.690768 3.329236 3.750560 3.062057 15 H 4.285569 5.252615 4.297308 3.452425 2.171312 16 H 3.677845 4.415964 4.061875 2.741480 2.171949 6 7 8 9 10 6 H 0.000000 7 H 2.427111 0.000000 8 H 3.045266 1.752436 0.000000 9 C 3.805571 4.285569 3.677845 0.000000 10 H 4.690768 5.252615 4.415964 1.073840 0.000000 11 H 3.329236 4.297308 4.061875 1.072831 1.822984 12 C 3.750560 3.452425 2.741480 1.316279 2.093369 13 C 3.062057 2.171312 2.171949 2.493462 3.478418 14 H 4.614170 3.972409 2.899366 2.073567 2.419964 15 H 3.972409 2.447142 2.504099 3.320278 4.208024 16 H 2.899366 2.504099 3.055630 2.682647 3.742585 11 12 13 14 15 11 H 0.000000 12 C 2.090733 0.000000 13 C 2.743060 1.507903 0.000000 14 H 3.040718 1.076284 2.205939 0.000000 15 H 3.699332 2.141402 1.084768 2.427111 0.000000 16 H 2.535921 2.141723 1.084000 3.045266 1.752436 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): 4.7387674 3.1540026 2.1494293 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 225.3000884042 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686063195 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= 4.34D-02 3.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-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 -0.005276489 -0.000645657 0.000015469 2 1 -0.000590331 -0.000222440 -0.000017964 3 1 -0.000559344 0.000059660 0.000010320 4 6 -0.001439852 -0.000348162 0.000274463 5 6 0.000437996 0.001015737 0.001100005 6 1 -0.000019020 -0.000147436 0.000011450 7 1 0.000055828 0.000054444 0.000285881 8 1 0.000161309 0.000233855 0.000050559 9 6 0.005276490 -0.000645659 -0.000015470 10 1 0.000590331 -0.000222440 0.000017964 11 1 0.000559344 0.000059659 -0.000010320 12 6 0.001439850 -0.000348162 -0.000274462 13 6 -0.000437995 0.001015738 -0.001100005 14 1 0.000019019 -0.000147436 -0.000011450 15 1 -0.000055827 0.000054444 -0.000285882 16 1 -0.000161309 0.000233856 -0.000050559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276490 RMS 0.001187958 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 = 0.009076911 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59826 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554491 1.174205 0.327617 2 1 0 -2.054041 2.018725 -0.108593 3 1 0 -1.105480 1.332583 1.289215 4 6 0 -1.488843 0.010989 -0.284817 5 6 0 -0.739987 -1.182658 0.252358 6 1 0 -1.936647 -0.108126 -1.256320 7 1 0 -1.218132 -2.101461 -0.070325 8 1 0 -0.740590 -1.171909 1.336351 9 6 0 1.554492 1.174205 -0.327617 10 1 0 2.054042 2.018724 0.108593 11 1 0 1.105480 1.332583 -1.289215 12 6 0 1.488843 0.010988 0.284817 13 6 0 0.739987 -1.182658 -0.252358 14 1 0 1.936647 -0.108127 1.256320 15 1 0 1.218132 -2.101462 0.070325 16 1 0 0.740590 -1.171909 -1.336351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.073017 1.823301 0.000000 4 C 1.316229 2.093205 2.090731 0.000000 5 C 2.494772 3.479350 2.745013 1.508024 0.000000 6 H 2.073469 2.419618 3.040761 1.076353 2.205158 7 H 3.316849 4.204300 3.695092 2.140499 1.084872 8 H 2.680342 3.740744 2.531373 2.141802 1.084047 9 C 3.177280 3.712505 3.116838 3.258341 3.340031 10 H 3.712505 4.113820 3.441981 4.091186 4.251601 11 H 3.116838 3.441981 3.396564 3.079925 3.479747 12 C 3.258342 4.091186 3.079926 3.031682 2.528543 13 C 3.340031 4.251601 3.479747 2.528543 1.563669 14 H 3.833394 4.723566 3.366194 3.758094 3.054002 15 H 4.299260 5.264510 4.321751 3.451997 2.170614 16 H 3.679734 4.415597 4.071124 2.734107 2.171686 6 7 8 9 10 6 H 0.000000 7 H 2.428216 0.000000 8 H 3.046987 1.752384 0.000000 9 C 3.833394 4.299260 3.679734 0.000000 10 H 4.723566 5.264510 4.415597 1.073798 0.000000 11 H 3.366194 4.321751 4.071124 1.073017 1.823301 12 C 3.758094 3.451997 2.734107 1.316229 2.093205 13 C 3.054002 2.170614 2.171686 2.494772 3.479350 14 H 4.616899 3.960556 2.881950 2.073469 2.419618 15 H 3.960556 2.440321 2.510673 3.316849 4.204300 16 H 2.881950 2.510673 3.055688 2.680342 3.740744 11 12 13 14 15 11 H 0.000000 12 C 2.090731 0.000000 13 C 2.745013 1.508024 0.000000 14 H 3.040761 1.076353 2.205158 0.000000 15 H 3.695092 2.140499 1.084872 2.428216 0.000000 16 H 2.531373 2.141802 1.084047 3.046987 1.752384 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): 4.7631620 3.0971343 2.1290659 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 224.8744011389 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686857453 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= 4.32D-02 3.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.004588304 -0.000622845 -0.000019480 2 1 -0.000500183 -0.000200102 -0.000027791 3 1 -0.000508383 0.000043472 0.000004714 4 6 -0.001207125 -0.000288398 0.000273431 5 6 0.000401536 0.000916833 0.001037564 6 1 0.000006537 -0.000124068 0.000012803 7 1 0.000055052 0.000059202 0.000268636 8 1 0.000149567 0.000215905 0.000035995 9 6 0.004588305 -0.000622846 0.000019480 10 1 0.000500182 -0.000200102 0.000027791 11 1 0.000508383 0.000043472 -0.000004714 12 6 0.001207124 -0.000288397 -0.000273430 13 6 -0.000401536 0.000916834 -0.001037564 14 1 -0.000006538 -0.000124068 -0.000012803 15 1 -0.000055052 0.000059203 -0.000268636 16 1 -0.000149567 0.000215905 -0.000035995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588305 RMS 0.001037831 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 = 0.010815337 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91257 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581377 1.170978 0.327832 2 1 0 -2.090306 2.007992 -0.111897 3 1 0 -1.140029 1.336118 1.292027 4 6 0 -1.495618 0.008574 -0.283545 5 6 0 -0.737444 -1.177050 0.258471 6 1 0 -1.936309 -0.117220 -1.257533 7 1 0 -1.215766 -2.100019 -0.052159 8 1 0 -0.729721 -1.156660 1.342340 9 6 0 1.581377 1.170978 -0.327832 10 1 0 2.090307 2.007991 0.111897 11 1 0 1.140029 1.336118 -1.292027 12 6 0 1.495618 0.008573 0.283545 13 6 0 0.737444 -1.177050 -0.258471 14 1 0 1.936310 -0.117221 1.257533 15 1 0 1.215765 -2.100019 0.052159 16 1 0 0.729721 -1.156660 -1.342340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.073188 1.823580 0.000000 4 C 1.316176 2.093034 2.090752 0.000000 5 C 2.496051 3.480216 2.747058 1.508082 0.000000 6 H 2.073359 2.419241 3.040808 1.076423 2.204265 7 H 3.313229 4.200493 3.690476 2.139630 1.084968 8 H 2.678142 3.739120 2.526822 2.141931 1.084088 9 C 3.230002 3.772066 3.171319 3.289536 3.351704 10 H 3.772066 4.186599 3.504167 4.124670 4.261707 11 H 3.171319 3.504167 3.446157 3.118661 3.499280 12 C 3.289536 4.124670 3.118661 3.044517 2.528418 13 C 3.351704 4.261707 3.499280 2.528418 1.562857 14 H 3.859783 4.754525 3.402535 3.764156 3.044720 15 H 4.312705 5.275678 4.346732 3.451153 2.170130 16 H 3.680835 4.413793 4.080416 2.725977 2.171540 6 7 8 9 10 6 H 0.000000 7 H 2.429732 0.000000 8 H 3.048874 1.752368 0.000000 9 C 3.859782 4.312705 3.680835 0.000000 10 H 4.754525 5.275678 4.413793 1.073761 0.000000 11 H 3.402534 4.346731 4.080416 1.073188 1.823580 12 C 3.764156 3.451153 2.725977 1.316176 2.093034 13 C 3.044720 2.170130 2.171540 2.496051 3.480216 14 H 4.617655 3.947449 2.862751 2.073359 2.419241 15 H 3.947449 2.433767 2.517818 3.313229 4.200493 16 H 2.862751 2.517818 3.055728 2.678142 3.739120 11 12 13 14 15 11 H 0.000000 12 C 2.090752 0.000000 13 C 2.747058 1.508082 0.000000 14 H 3.040808 1.076423 2.204265 0.000000 15 H 3.690476 2.139630 1.084968 2.429732 0.000000 16 H 2.526822 2.141931 1.084088 3.048874 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): 4.7888245 3.0422742 2.1093844 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 224.4694539539 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.687552146 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= 4.29D-02 3.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-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 -0.003979413 -0.000600079 -0.000031418 2 1 -0.000423618 -0.000180298 -0.000030853 3 1 -0.000458730 0.000028077 -0.000001227 4 6 -0.001010626 -0.000224639 0.000264947 5 6 0.000360834 0.000820117 0.000946968 6 1 0.000024061 -0.000101252 0.000015719 7 1 0.000054305 0.000063027 0.000245251 8 1 0.000134222 0.000195047 0.000021038 9 6 0.003979414 -0.000600081 0.000031418 10 1 0.000423618 -0.000180298 0.000030853 11 1 0.000458730 0.000028077 0.000001227 12 6 0.001010625 -0.000224638 -0.000264947 13 6 -0.000360834 0.000820117 -0.000946969 14 1 -0.000024061 -0.000101252 -0.000015719 15 1 -0.000054305 0.000063027 -0.000245251 16 1 -0.000134222 0.000195047 -0.000021038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979414 RMS 0.000903631 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 = 0.012977780 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22690 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608164 1.167492 0.328058 2 1 0 -2.125791 1.997030 -0.115584 3 1 0 -1.175458 1.339105 1.295208 4 6 0 -1.502097 0.006231 -0.282186 5 6 0 -0.734836 -1.171277 0.264740 6 1 0 -1.934806 -0.125908 -1.258987 7 1 0 -1.213296 -2.098335 -0.033564 8 1 0 -0.718607 -1.141001 1.348318 9 6 0 1.608164 1.167491 -0.328058 10 1 0 2.125791 1.997030 0.115585 11 1 0 1.175458 1.339105 -1.295208 12 6 0 1.502097 0.006230 0.282186 13 6 0 0.734836 -1.171277 -0.264740 14 1 0 1.934806 -0.125909 1.258987 15 1 0 1.213296 -2.098335 0.033564 16 1 0 0.718606 -1.141001 -1.348319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073727 0.000000 3 H 1.073343 1.823824 0.000000 4 C 1.316121 2.092853 2.090794 0.000000 5 C 2.497309 3.481030 2.749187 1.508092 0.000000 6 H 2.073232 2.418825 3.040853 1.076494 2.203286 7 H 3.309428 4.196592 3.685520 2.138788 1.085056 8 H 2.676076 3.737703 2.522392 2.142089 1.084123 9 C 3.282568 3.830887 3.226917 3.320294 3.363168 10 H 3.830887 4.257862 3.566878 4.157292 4.271253 11 H 3.226917 3.566878 3.498151 3.157858 3.519187 12 C 3.320294 4.157292 3.157859 3.056746 2.527983 13 C 3.363168 4.271253 3.519188 2.527983 1.562141 14 H 3.884862 4.783802 3.438215 3.768950 3.034520 15 H 4.325851 5.286186 4.371943 3.449964 2.169815 16 H 3.681472 4.411062 4.089822 2.717407 2.171490 6 7 8 9 10 6 H 0.000000 7 H 2.431606 0.000000 8 H 3.050836 1.752371 0.000000 9 C 3.884862 4.325851 3.681472 0.000000 10 H 4.783802 5.286186 4.411062 1.073727 0.000000 11 H 3.438215 4.371943 4.089822 1.073343 1.823824 12 C 3.768950 3.449964 2.717407 1.316121 2.092853 13 C 3.034520 2.169815 2.171490 2.497309 3.481030 14 H 4.616719 3.933409 2.842357 2.073232 2.418825 15 H 3.933409 2.427521 2.525335 3.309428 4.196592 16 H 2.842357 2.525335 3.055721 2.676076 3.737703 11 12 13 14 15 11 H 0.000000 12 C 2.090794 0.000000 13 C 2.749187 1.508092 0.000000 14 H 3.040853 1.076494 2.203286 0.000000 15 H 3.685520 2.138788 1.085056 2.431606 0.000000 16 H 2.522392 2.142089 1.084123 3.050836 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): 4.8158283 2.9891239 2.0902600 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 224.0821134205 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688156722 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= 4.27D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003437932 -0.000577420 -0.000025018 2 1 -0.000358140 -0.000162361 -0.000028682 3 1 -0.000410372 0.000013425 -0.000006691 4 6 -0.000847264 -0.000158374 0.000249634 5 6 0.000315405 0.000726689 0.000834241 6 1 0.000034723 -0.000079107 0.000019181 7 1 0.000052939 0.000065153 0.000216818 8 1 0.000116112 0.000171995 0.000007231 9 6 0.003437933 -0.000577421 0.000025018 10 1 0.000358140 -0.000162361 0.000028682 11 1 0.000410372 0.000013425 0.000006691 12 6 0.000847263 -0.000158374 -0.000249634 13 6 -0.000315405 0.000726689 -0.000834241 14 1 -0.000034723 -0.000079107 -0.000019181 15 1 -0.000052939 0.000065153 -0.000216818 16 1 -0.000116112 0.000171995 -0.000007231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437933 RMS 0.000782924 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 = 0.015489244 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54124 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634925 1.163709 0.328434 2 1 0 -2.160709 1.985841 -0.119309 3 1 0 -1.211700 1.341370 1.298837 4 6 0 -1.508333 0.004032 -0.280786 5 6 0 -0.732221 -1.165360 0.270976 6 1 0 -1.932331 -0.133987 -1.260666 7 1 0 -1.210704 -2.096369 -0.015027 8 1 0 -0.707569 -1.125197 1.354102 9 6 0 1.634925 1.163708 -0.328434 10 1 0 2.160710 1.985841 0.119309 11 1 0 1.211700 1.341369 -1.298837 12 6 0 1.508333 0.004032 0.280786 13 6 0 0.732221 -1.165360 -0.270976 14 1 0 1.932331 -0.133988 1.260666 15 1 0 1.210704 -2.096369 0.015027 16 1 0 0.707569 -1.125197 -1.354103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073482 1.824034 0.000000 4 C 1.316064 2.092662 2.090854 0.000000 5 C 2.498547 3.481805 2.751380 1.508068 0.000000 6 H 2.073090 2.418372 3.040895 1.076563 2.202254 7 H 3.305455 4.192591 3.680256 2.137965 1.085136 8 H 2.674149 3.736458 2.518165 2.142252 1.084151 9 C 3.335176 3.889277 3.283725 3.350700 3.374498 10 H 3.889277 4.328002 3.630396 4.189214 4.280434 11 H 3.283725 3.630396 3.552574 3.197418 3.539327 12 C 3.350700 4.189214 3.197418 3.068491 2.527382 13 C 3.374498 4.280434 3.539327 2.527382 1.561507 14 H 3.908758 4.811547 3.473193 3.772704 3.023749 15 H 4.338655 5.296122 4.397073 3.448529 2.169619 16 H 3.682024 4.407981 4.099468 2.708762 2.171518 6 7 8 9 10 6 H 0.000000 7 H 2.433784 0.000000 8 H 3.052795 1.752380 0.000000 9 C 3.908757 4.338655 3.682024 0.000000 10 H 4.811547 5.296122 4.407981 1.073697 0.000000 11 H 3.473192 4.397073 4.099468 1.073482 1.824034 12 C 3.772704 3.448529 2.708762 1.316064 2.092662 13 C 3.023748 2.169619 2.171518 2.498547 3.481805 14 H 4.614404 3.918801 2.821400 2.073090 2.418372 15 H 3.918801 2.421595 2.532996 3.305455 4.192591 16 H 2.821400 2.532996 3.055649 2.674149 3.736458 11 12 13 14 15 11 H 0.000000 12 C 2.090854 0.000000 13 C 2.751380 1.508068 0.000000 14 H 3.040895 1.076563 2.202254 0.000000 15 H 3.680256 2.137965 1.085136 2.433784 0.000000 16 H 2.518165 2.142252 1.084151 3.052795 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): 4.8442712 2.9373518 2.0715501 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 223.7086517143 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688679176 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= 4.25D-02 3.63D-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= 1.59D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.54D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-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 -0.002953606 -0.000555061 -0.000004968 2 1 -0.000301633 -0.000145613 -0.000022936 3 1 -0.000363677 -0.000000550 -0.000011116 4 6 -0.000711071 -0.000090937 0.000228550 5 6 0.000266263 0.000637161 0.000707167 6 1 0.000040238 -0.000057705 0.000022366 7 1 0.000050386 0.000065022 0.000184926 8 1 0.000096378 0.000147684 -0.000004105 9 6 0.002953607 -0.000555062 0.000004968 10 1 0.000301633 -0.000145613 0.000022936 11 1 0.000363677 -0.000000551 0.000011116 12 6 0.000711070 -0.000090937 -0.000228550 13 6 -0.000266263 0.000637162 -0.000707167 14 1 -0.000040238 -0.000057705 -0.000022366 15 1 -0.000050386 0.000065022 -0.000184926 16 1 -0.000096378 0.000147684 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953607 RMS 0.000673845 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 = 0.018289235 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85557 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661739 1.159582 0.329125 2 1 0 -2.195239 1.974443 -0.122699 3 1 0 -1.248745 1.342683 1.303057 4 6 0 -1.514369 0.002065 -0.279402 5 6 0 -0.729671 -1.159321 0.276983 6 1 0 -1.929010 -0.141202 -1.262602 7 1 0 -1.207993 -2.094086 0.002931 8 1 0 -0.696953 -1.109531 1.359518 9 6 0 1.661739 1.159582 -0.329124 10 1 0 2.195239 1.974443 0.122699 11 1 0 1.248745 1.342683 -1.303056 12 6 0 1.514369 0.002065 0.279402 13 6 0 0.729670 -1.159321 -0.276983 14 1 0 1.929010 -0.141203 1.262602 15 1 0 1.207992 -2.094087 -0.002931 16 1 0 0.696952 -1.109531 -1.359518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.073608 1.824212 0.000000 4 C 1.316005 2.092467 2.090930 0.000000 5 C 2.499757 3.482544 2.753596 1.508023 0.000000 6 H 2.072937 2.417894 3.040934 1.076631 2.201204 7 H 3.301310 4.188481 3.674693 2.137154 1.085211 8 H 2.672340 3.735335 2.514163 2.142399 1.084174 9 C 3.388038 3.947517 3.341924 3.380825 3.385782 10 H 3.947517 4.397330 3.695049 4.220563 4.289449 11 H 3.341924 3.695049 3.609610 3.237271 3.559589 12 C 3.380825 4.220563 3.237271 3.079856 2.526764 13 C 3.385782 4.289449 3.559589 2.526764 1.560946 14 H 3.931526 4.837814 3.507375 3.775600 3.012738 15 H 4.351089 5.305588 4.421826 3.446960 2.169487 16 H 3.682909 4.405155 4.109549 2.700414 2.171605 6 7 8 9 10 6 H 0.000000 7 H 2.436226 0.000000 8 H 3.054691 1.752381 0.000000 9 C 3.931526 4.351089 3.682909 0.000000 10 H 4.837813 5.305587 4.405155 1.073669 0.000000 11 H 3.507374 4.421826 4.109549 1.073608 1.824212 12 C 3.775600 3.446960 2.700414 1.316005 2.092467 13 C 3.012738 2.169487 2.171605 2.499757 3.482544 14 H 4.610961 3.904012 2.800488 2.072937 2.417894 15 H 3.904012 2.415992 2.540557 3.301310 4.188481 16 H 2.800488 2.540557 3.055508 2.672340 3.735335 11 12 13 14 15 11 H 0.000000 12 C 2.090930 0.000000 13 C 2.753596 1.508023 0.000000 14 H 3.040934 1.076631 2.201204 0.000000 15 H 3.674693 2.137154 1.085211 2.436226 0.000000 16 H 2.514163 2.142399 1.084174 3.054691 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): 4.8742537 2.8866542 2.0531241 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 223.3454303860 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689126657 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= 4.22D-02 3.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.002518238 -0.000533510 0.000024003 2 1 -0.000252430 -0.000129438 -0.000015291 3 1 -0.000319345 -0.000013952 -0.000014392 4 6 -0.000595007 -0.000023409 0.000203253 5 6 0.000215475 0.000551869 0.000574393 6 1 0.000042591 -0.000037048 0.000024926 7 1 0.000046274 0.000062357 0.000151451 8 1 0.000076322 0.000123130 -0.000012064 9 6 0.002518239 -0.000533511 -0.000024003 10 1 0.000252430 -0.000129438 0.000015291 11 1 0.000319345 -0.000013952 0.000014392 12 6 0.000595006 -0.000023408 -0.000203253 13 6 -0.000215475 0.000551870 -0.000574393 14 1 -0.000042591 -0.000037048 -0.000024926 15 1 -0.000046274 0.000062358 -0.000151451 16 1 -0.000076322 0.000123130 0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518239 RMS 0.000575201 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 = 0.021395940 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16989 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688671 1.155058 0.330320 2 1 0 -2.229478 1.962883 -0.125371 3 1 0 -1.286658 1.342746 1.308091 4 6 0 -1.520205 0.000435 -0.278106 5 6 0 -0.727261 -1.153194 0.282562 6 1 0 -1.924834 -0.147224 -1.264893 7 1 0 -1.205199 -2.091464 0.019772 8 1 0 -0.687111 -1.094305 1.364408 9 6 0 1.688672 1.155058 -0.330319 10 1 0 2.229478 1.962883 0.125371 11 1 0 1.286658 1.342745 -1.308090 12 6 0 1.520205 0.000434 0.278106 13 6 0 0.727261 -1.153194 -0.282562 14 1 0 1.924834 -0.147224 1.264892 15 1 0 1.205199 -2.091464 -0.019772 16 1 0 0.687111 -1.094305 -1.364408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.073721 1.824361 0.000000 4 C 1.315948 2.092272 2.091020 0.000000 5 C 2.500924 3.483246 2.755785 1.507968 0.000000 6 H 2.072779 2.417410 3.040973 1.076696 2.200176 7 H 3.296982 4.184250 3.668814 2.136352 1.085280 8 H 2.670599 3.734265 2.510347 2.142511 1.084191 9 C 3.441350 4.005806 3.401793 3.410685 3.397114 10 H 4.005806 4.466000 3.761198 4.251367 4.298483 11 H 3.401793 3.761198 3.669653 3.277369 3.579911 12 C 3.410685 4.251367 3.277369 3.090869 2.526259 13 C 3.397114 4.298483 3.579911 2.526259 1.560449 14 H 3.953073 4.862478 3.540559 3.777690 3.001759 15 H 4.363136 5.314686 4.445938 3.445375 2.169368 16 H 3.684573 4.403192 4.120343 2.692722 2.171734 6 7 8 9 10 6 H 0.000000 7 H 2.438915 0.000000 8 H 3.056492 1.752366 0.000000 9 C 3.953073 4.363136 3.684573 0.000000 10 H 4.862478 5.314686 4.403192 1.073642 0.000000 11 H 3.540558 4.445938 4.120343 1.073721 1.824361 12 C 3.777690 3.445375 2.692722 1.315948 2.092272 13 C 3.001759 2.169368 2.171734 2.500924 3.483246 14 H 4.606491 3.889409 2.780130 2.072779 2.417410 15 H 3.889409 2.410722 2.547767 3.296982 4.184250 16 H 2.780130 2.547767 3.055311 2.670599 3.734265 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.755785 1.507968 0.000000 14 H 3.040973 1.076696 2.200176 0.000000 15 H 3.668814 2.136352 1.085280 2.438915 0.000000 16 H 2.510347 2.142511 1.084191 3.056492 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): 4.9058480 2.8368166 2.0348942 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 222.9896174855 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689506018 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= 4.20D-02 3.61D-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 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-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 -0.002125948 -0.000513670 0.000057264 2 1 -0.000209371 -0.000113383 -0.000007276 3 1 -0.000278304 -0.000026970 -0.000017117 4 6 -0.000492745 0.000043548 0.000175851 5 6 0.000165738 0.000471102 0.000444256 6 1 0.000043685 -0.000017073 0.000027159 7 1 0.000040487 0.000057156 0.000118272 8 1 0.000057214 0.000099291 -0.000016230 9 6 0.002125948 -0.000513671 -0.000057264 10 1 0.000209371 -0.000113383 0.000007276 11 1 0.000278304 -0.000026970 0.000017117 12 6 0.000492745 0.000043548 -0.000175851 13 6 -0.000165738 0.000471102 -0.000444256 14 1 -0.000043685 -0.000017073 -0.000027158 15 1 -0.000040487 0.000057156 -0.000118272 16 1 -0.000057214 0.000099291 0.000016230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125948 RMS 0.000486468 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 = 0.025011692 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48419 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715755 1.150072 0.332236 2 1 0 -2.263408 1.951249 -0.126938 3 1 0 -1.325586 1.341173 1.314251 4 6 0 -1.525780 -0.000727 -0.276981 5 6 0 -0.725076 -1.147032 0.287517 6 1 0 -1.919609 -0.151621 -1.267709 7 1 0 -1.202406 -2.088489 0.034941 8 1 0 -0.678399 -1.079852 1.368634 9 6 0 1.715755 1.150072 -0.332236 10 1 0 2.263408 1.951248 0.126939 11 1 0 1.325586 1.341173 -1.314251 12 6 0 1.525780 -0.000728 0.276981 13 6 0 0.725076 -1.147032 -0.287518 14 1 0 1.919609 -0.151622 1.267709 15 1 0 1.202405 -2.088489 -0.034941 16 1 0 0.678399 -1.079852 -1.368634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073615 0.000000 3 H 1.073827 1.824480 0.000000 4 C 1.315894 2.092084 2.091123 0.000000 5 C 2.502025 3.483903 2.757890 1.507912 0.000000 6 H 2.072629 2.416944 3.041023 1.076760 2.199200 7 H 3.292445 4.179882 3.662566 2.135560 1.085348 8 H 2.668855 3.733170 2.506626 2.142572 1.084206 9 C 3.495251 4.064205 3.463696 3.440194 3.408583 10 H 4.064205 4.533929 3.829201 4.281507 4.307686 11 H 3.463696 3.829200 3.733327 3.317666 3.600283 12 C 3.440194 4.281507 3.317666 3.101433 2.525960 13 C 3.408583 4.307686 3.600283 2.525960 1.560002 14 H 3.973083 4.885155 3.572379 3.778828 2.990982 15 H 4.374787 5.323514 4.469188 3.443882 2.169218 16 H 3.687478 4.402682 4.132214 2.686004 2.171887 6 7 8 9 10 6 H 0.000000 7 H 2.441871 0.000000 8 H 3.058189 1.752332 0.000000 9 C 3.973083 4.374787 3.687478 0.000000 10 H 4.885155 5.323514 4.402682 1.073615 0.000000 11 H 3.572379 4.469188 4.132214 1.073827 1.824480 12 C 3.778828 3.443882 2.686004 1.315894 2.092084 13 C 2.990982 2.169218 2.171887 2.502025 3.483903 14 H 4.600863 3.875325 2.760697 2.072629 2.416944 15 H 3.875325 2.405826 2.554368 3.292445 4.179882 16 H 2.760697 2.554368 3.055083 2.668856 3.733170 11 12 13 14 15 11 H 0.000000 12 C 2.091123 0.000000 13 C 2.757890 1.507912 0.000000 14 H 3.041023 1.076760 2.199200 0.000000 15 H 3.662566 2.135560 1.085348 2.441871 0.000000 16 H 2.506626 2.142572 1.084206 3.058189 1.752332 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): 4.9390609 2.7877679 2.0168419 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 222.6398317456 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689824232 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= 4.17D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.20D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.15D-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 -0.001773173 -0.000496934 0.000090464 2 1 -0.000171859 -0.000097129 -0.000000153 3 1 -0.000241544 -0.000039902 -0.000020717 4 6 -0.000400260 0.000109675 0.000148760 5 6 0.000119734 0.000395264 0.000323792 6 1 0.000045065 0.000002398 0.000030224 7 1 0.000033194 0.000049665 0.000087038 8 1 0.000040112 0.000076963 -0.000016701 9 6 0.001773173 -0.000496934 -0.000090464 10 1 0.000171859 -0.000097129 0.000000153 11 1 0.000241544 -0.000039902 0.000020717 12 6 0.000400260 0.000109675 -0.000148760 13 6 -0.000119734 0.000395264 -0.000323792 14 1 -0.000045065 0.000002398 -0.000030224 15 1 -0.000033194 0.000049665 -0.000087038 16 1 -0.000040112 0.000076963 0.000016701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773173 RMS 0.000407752 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 = 0.029734401 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79846 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742964 1.144558 0.335113 2 1 0 -2.296857 1.939681 -0.127024 3 1 0 -1.365734 1.337493 1.321924 4 6 0 -1.530944 -0.001258 -0.276118 5 6 0 -0.723200 -1.140915 0.291654 6 1 0 -1.912935 -0.153848 -1.271282 7 1 0 -1.199739 -2.085161 0.047854 8 1 0 -0.671174 -1.066559 1.372071 9 6 0 1.742964 1.144558 -0.335113 10 1 0 2.296857 1.939680 0.127024 11 1 0 1.365734 1.337493 -1.321923 12 6 0 1.530945 -0.001258 0.276118 13 6 0 0.723200 -1.140915 -0.291654 14 1 0 1.912935 -0.153849 1.271282 15 1 0 1.199739 -2.085161 -0.047855 16 1 0 0.671174 -1.066559 -1.372071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.073928 1.824574 0.000000 4 C 1.315846 2.091912 2.091241 0.000000 5 C 2.503037 3.484503 2.759857 1.507858 0.000000 6 H 2.072499 2.416524 3.041093 1.076825 2.198304 7 H 3.287658 4.175356 3.655867 2.134785 1.085416 8 H 2.667031 3.731971 2.502877 2.142568 1.084222 9 C 3.549774 4.122581 3.528030 3.469128 3.420261 10 H 4.122581 4.600733 3.899357 4.310665 4.317165 11 H 3.528030 3.899357 3.801426 3.358081 3.620743 12 C 3.469128 4.310665 3.358081 3.111291 2.525911 13 C 3.420261 4.317165 3.620743 2.525911 1.559589 14 H 3.990973 4.905148 3.602268 3.778629 2.980466 15 H 4.386029 5.332148 4.491381 3.442584 2.169000 16 H 3.692097 4.404183 4.145608 2.680542 2.172047 6 7 8 9 10 6 H 0.000000 7 H 2.445146 0.000000 8 H 3.059792 1.752278 0.000000 9 C 3.990973 4.386029 3.692097 0.000000 10 H 4.905147 5.332148 4.404183 1.073587 0.000000 11 H 3.602267 4.491381 4.145608 1.073928 1.824574 12 C 3.778629 3.442584 2.680542 1.315846 2.091912 13 C 2.980466 2.169000 2.172047 2.503037 3.484503 14 H 4.593682 3.862057 2.742411 2.072499 2.416524 15 H 3.862057 2.401386 2.560089 3.287658 4.175356 16 H 2.742411 2.560089 3.054867 2.667031 3.731971 11 12 13 14 15 11 H 0.000000 12 C 2.091241 0.000000 13 C 2.759857 1.507858 0.000000 14 H 3.041093 1.076825 2.198304 0.000000 15 H 3.655867 2.134785 1.085416 2.445146 0.000000 16 H 2.502877 2.142568 1.084222 3.059792 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): 4.9737880 2.7396235 1.9990381 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 222.2966077968 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690088673 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= 4.14D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 8.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-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 -0.001458420 -0.000485015 0.000119894 2 1 -0.000139761 -0.000080572 0.000005275 3 1 -0.000210012 -0.000053174 -0.000027602 4 6 -0.000316707 0.000174982 0.000124368 5 6 0.000079685 0.000325030 0.000218012 6 1 0.000047748 0.000021622 0.000036244 7 1 0.000024848 0.000040376 0.000059007 8 1 0.000025724 0.000056750 -0.000014084 9 6 0.001458420 -0.000485016 -0.000119894 10 1 0.000139761 -0.000080572 -0.000005275 11 1 0.000210012 -0.000053174 0.000027602 12 6 0.000316707 0.000174982 -0.000124368 13 6 -0.000079685 0.000325030 -0.000218012 14 1 -0.000047748 0.000021622 -0.000036244 15 1 -0.000024848 0.000040376 -0.000059007 16 1 -0.000025724 0.000056750 0.000014084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458420 RMS 0.000339738 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 = 0.036956290 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11267 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770182 1.138458 0.339183 2 1 0 -2.329481 1.928386 -0.125277 3 1 0 -1.407292 1.331172 1.331511 4 6 0 -1.535474 -0.000969 -0.275606 5 6 0 -0.721717 -1.134963 0.294777 6 1 0 -1.904252 -0.153255 -1.275860 7 1 0 -1.197372 -2.081495 0.057900 8 1 0 -0.665785 -1.054878 1.374608 9 6 0 1.770182 1.138457 -0.339183 10 1 0 2.329481 1.928385 0.125278 11 1 0 1.407292 1.331172 -1.331511 12 6 0 1.535474 -0.000969 0.275606 13 6 0 0.721716 -1.134963 -0.294777 14 1 0 1.904252 -0.153256 1.275860 15 1 0 1.197371 -2.081496 -0.057901 16 1 0 0.665785 -1.054878 -1.374608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074031 1.824645 0.000000 4 C 1.315806 2.091759 2.091376 0.000000 5 C 2.503936 3.485033 2.761639 1.507806 0.000000 6 H 2.072405 2.416173 3.041197 1.076892 2.197507 7 H 3.282580 4.170656 3.648623 2.134041 1.085487 8 H 2.665055 3.730603 2.498984 2.142496 1.084240 9 C 3.604769 4.180548 3.595094 3.497098 3.432187 10 H 4.180548 4.665694 3.971792 4.338316 4.326967 11 H 3.595094 3.971792 3.874735 3.398441 3.641333 12 C 3.497098 4.338316 3.398441 3.120024 2.526107 13 C 3.432187 4.326967 3.641333 2.526107 1.559190 14 H 4.005914 4.921474 3.629455 3.776499 2.970182 15 H 4.396834 5.340634 4.512320 3.441574 2.168687 16 H 3.698883 4.408209 4.161005 2.676578 2.172192 6 7 8 9 10 6 H 0.000000 7 H 2.448817 0.000000 8 H 3.061324 1.752212 0.000000 9 C 4.005914 4.396834 3.698883 0.000000 10 H 4.921474 5.340634 4.408209 1.073557 0.000000 11 H 3.629455 4.512320 4.161005 1.074031 1.824645 12 C 3.776499 3.441574 2.676578 1.315806 2.091759 13 C 2.970182 2.168687 2.172192 2.503936 3.485033 14 H 4.584318 3.849883 2.725392 2.072405 2.416173 15 H 3.849883 2.397541 2.564640 3.282580 4.170656 16 H 2.725392 2.564640 3.054712 2.665055 3.730603 11 12 13 14 15 11 H 0.000000 12 C 2.091376 0.000000 13 C 2.761639 1.507806 0.000000 14 H 3.041197 1.076892 2.197507 0.000000 15 H 3.648623 2.134041 1.085487 2.448817 0.000000 16 H 2.498984 2.142496 1.084240 3.061324 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): 5.0097669 2.6927138 1.9816502 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 221.9626047516 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690307244 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= 4.10D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-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 -0.001181805 -0.000479341 0.000142890 2 1 -0.000113120 -0.000063899 0.000008816 3 1 -0.000184537 -0.000067242 -0.000040983 4 6 -0.000244187 0.000239071 0.000104511 5 6 0.000046982 0.000261308 0.000129816 6 1 0.000052301 0.000040829 0.000048188 7 1 0.000016250 0.000030157 0.000035062 8 1 0.000014327 0.000039116 -0.000009579 9 6 0.001181806 -0.000479342 -0.000142890 10 1 0.000113120 -0.000063899 -0.000008816 11 1 0.000184537 -0.000067242 0.000040983 12 6 0.000244187 0.000239071 -0.000104511 13 6 -0.000046983 0.000261309 -0.000129816 14 1 -0.000052301 0.000040829 -0.000048188 15 1 -0.000016250 0.000030157 -0.000035062 16 1 -0.000014327 0.000039116 0.000009579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181806 RMS 0.000283583 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 = 0.049322458 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42679 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797175 1.131742 0.344627 2 1 0 -2.360777 1.917622 -0.121428 3 1 0 -1.450312 1.321705 1.343314 4 6 0 -1.539095 0.000331 -0.275509 5 6 0 -0.720702 -1.129327 0.296714 6 1 0 -1.892971 -0.149188 -1.281627 7 1 0 -1.195493 -2.077533 0.064490 8 1 0 -0.662540 -1.045301 1.376154 9 6 0 1.797175 1.131742 -0.344627 10 1 0 2.360777 1.917621 0.121429 11 1 0 1.450313 1.321704 -1.343314 12 6 0 1.539095 0.000331 0.275509 13 6 0 0.720701 -1.129327 -0.296714 14 1 0 1.892971 -0.149188 1.281627 15 1 0 1.195493 -2.077534 -0.064491 16 1 0 0.662540 -1.045301 -1.376155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074140 1.824701 0.000000 4 C 1.315776 2.091627 2.091530 0.000000 5 C 2.504700 3.485482 2.763197 1.507758 0.000000 6 H 2.072356 2.415906 3.041346 1.076967 2.196827 7 H 3.277186 4.165779 3.640761 2.133350 1.085565 8 H 2.662887 3.729031 2.494871 2.142355 1.084267 9 C 3.659839 4.237451 3.664888 3.523573 3.444336 10 H 4.237451 4.727796 4.046298 4.363778 4.337064 11 H 3.664888 4.046298 3.953682 3.438429 3.662042 12 C 3.523573 4.363778 3.438429 3.127119 2.526510 13 C 3.444336 4.337064 3.662042 2.526510 1.558781 14 H 4.016955 4.933015 3.653063 3.771750 2.960069 15 H 4.407141 5.348978 4.531779 3.440933 2.168263 16 H 3.708208 4.415166 4.178801 2.674315 2.172304 6 7 8 9 10 6 H 0.000000 7 H 2.452962 0.000000 8 H 3.062806 1.752143 0.000000 9 C 4.016955 4.407141 3.708208 0.000000 10 H 4.933015 5.348978 4.415166 1.073527 0.000000 11 H 3.653063 4.531779 4.178800 1.074140 1.824701 12 C 3.771750 3.440933 2.674315 1.315776 2.091627 13 C 2.960069 2.168263 2.172304 2.504700 3.485482 14 H 4.572048 3.839081 2.709721 2.072356 2.415906 15 H 3.839081 2.394462 2.567732 3.277186 4.165779 16 H 2.709721 2.567732 3.054675 2.662887 3.729031 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763197 1.507758 0.000000 14 H 3.041346 1.076967 2.196827 0.000000 15 H 3.640761 2.133350 1.085565 2.452962 0.000000 16 H 2.494871 2.142355 1.084267 3.062806 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): 5.0465539 2.6475746 1.9649291 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 221.6423966265 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690488284 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= 4.06D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 7.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 2.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-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 -0.000944447 -0.000479991 0.000158248 2 1 -0.000091786 -0.000047801 0.000011041 3 1 -0.000165599 -0.000082230 -0.000064068 4 6 -0.000186170 0.000300245 0.000089949 5 6 0.000022055 0.000204980 0.000060315 6 1 0.000058844 0.000059894 0.000069154 7 1 0.000008566 0.000020461 0.000015833 8 1 0.000005750 0.000024442 -0.000005118 9 6 0.000944447 -0.000479992 -0.000158248 10 1 0.000091786 -0.000047800 -0.000011041 11 1 0.000165599 -0.000082231 0.000064068 12 6 0.000186170 0.000300245 -0.000089949 13 6 -0.000022055 0.000204980 -0.000060315 14 1 -0.000058844 0.000059894 -0.000069154 15 1 -0.000008566 0.000020461 -0.000015833 16 1 -0.000005750 0.000024442 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944447 RMS 0.000240555 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 = 0.070610335 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74084 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823609 1.124436 0.351487 2 1 0 -2.390190 1.907651 -0.115375 3 1 0 -1.494596 1.308776 1.357366 4 6 0 -1.541568 0.002778 -0.275843 5 6 0 -0.720200 -1.124161 0.297361 6 1 0 -1.878690 -0.141171 -1.288592 7 1 0 -1.194268 -2.073337 0.067213 8 1 0 -0.661618 -1.038250 1.376668 9 6 0 1.823609 1.124435 -0.351487 10 1 0 2.390190 1.907650 0.115375 11 1 0 1.494597 1.308776 -1.357366 12 6 0 1.541568 0.002777 0.275843 13 6 0 0.720200 -1.124162 -0.297361 14 1 0 1.878690 -0.141171 1.288592 15 1 0 1.194267 -2.073337 -0.067214 16 1 0 0.661618 -1.038250 -1.376668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074255 1.824748 0.000000 4 C 1.315753 2.091519 2.091701 0.000000 5 C 2.505320 3.485843 2.764505 1.507713 0.000000 6 H 2.072354 2.415727 3.041541 1.077048 2.196273 7 H 3.271488 4.160749 3.632270 2.132735 1.085653 8 H 2.660532 3.727262 2.490534 2.142158 1.084304 9 C 3.714346 4.292467 3.736930 3.547993 3.456610 10 H 4.292467 4.785946 4.122227 4.386378 4.347359 11 H 3.736930 4.122227 4.037951 3.477588 3.682748 12 C 3.547993 4.386378 3.477588 3.132105 2.527063 13 C 3.456610 4.347359 3.682748 2.527063 1.558347 14 H 4.023300 4.938839 3.672348 3.763820 2.950091 15 H 4.416858 5.357137 4.549517 3.440722 2.167725 16 H 3.720226 4.425237 4.199135 2.673870 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.457623 0.000000 8 H 3.064249 1.752082 0.000000 9 C 4.023300 4.416858 3.720226 0.000000 10 H 4.938839 5.357137 4.425237 1.073499 0.000000 11 H 3.672348 4.549517 4.199135 1.074255 1.824748 12 C 3.763820 3.440722 2.673870 1.315753 2.091519 13 C 2.950091 2.167725 2.172366 2.505320 3.485843 14 H 4.556290 3.829895 2.695491 2.072354 2.415727 15 H 3.829895 2.392314 2.569145 3.271488 4.160749 16 H 2.695491 2.569145 3.054801 2.660532 3.727262 11 12 13 14 15 11 H 0.000000 12 C 2.091701 0.000000 13 C 2.764505 1.507713 0.000000 14 H 3.041541 1.077048 2.196273 0.000000 15 H 3.632270 2.132735 1.085653 2.457623 0.000000 16 H 2.490534 2.142158 1.084304 3.064249 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): 5.0835918 2.6048390 1.9491510 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 221.3414654324 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690640138 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= 4.02D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 6.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.06D-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 -0.000747553 -0.000484480 0.000166317 2 1 -0.000075029 -0.000033508 0.000013067 3 1 -0.000152849 -0.000097375 -0.000097879 4 6 -0.000144952 0.000354571 0.000080229 5 6 0.000004293 0.000156621 0.000009205 6 1 0.000066901 0.000077904 0.000100334 7 1 0.000003172 0.000013267 0.000001713 8 1 -0.000000547 0.000012999 -0.000003077 9 6 0.000747553 -0.000484480 -0.000166317 10 1 0.000075029 -0.000033507 -0.000013067 11 1 0.000152849 -0.000097376 0.000097879 12 6 0.000144952 0.000354571 -0.000080229 13 6 -0.000004293 0.000156622 -0.000009205 14 1 -0.000066901 0.000077904 -0.000100334 15 1 -0.000003172 0.000013267 -0.000001713 16 1 0.000000547 0.000012999 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747553 RMS 0.000211083 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 = 0.103588767 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05484 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849156 1.116616 0.359618 2 1 0 -2.417310 1.898646 -0.107259 3 1 0 -1.539709 1.292412 1.373332 4 6 0 -1.542779 0.006394 -0.276545 5 6 0 -0.720201 -1.119571 0.296740 6 1 0 -1.861380 -0.129122 -1.296516 7 1 0 -1.193767 -2.068976 0.066036 8 1 0 -0.662963 -1.033902 1.376189 9 6 0 1.849156 1.116616 -0.359618 10 1 0 2.417311 1.898646 0.107260 11 1 0 1.539709 1.292412 -1.373331 12 6 0 1.542779 0.006394 0.276545 13 6 0 0.720201 -1.119571 -0.296740 14 1 0 1.861380 -0.129123 1.296516 15 1 0 1.193766 -2.068976 -0.066036 16 1 0 0.662963 -1.033902 -1.376189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074373 1.824789 0.000000 4 C 1.315737 2.091431 2.091876 0.000000 5 C 2.505798 3.486120 2.765557 1.507676 0.000000 6 H 2.072388 2.415623 3.041762 1.077132 2.195847 7 H 3.265536 4.155613 3.623207 2.132213 1.085752 8 H 2.658044 3.725345 2.486047 2.141919 1.084354 9 C 3.767600 4.344881 3.810305 3.569974 3.468852 10 H 4.344881 4.839378 4.198626 4.405704 4.357697 11 H 3.810305 4.198626 4.126375 3.515468 3.703241 12 C 3.569974 4.405704 3.515468 3.134736 2.527703 13 C 3.468852 4.357697 3.703241 2.527703 1.557876 14 H 4.024639 4.938586 3.687014 3.752490 2.940256 15 H 4.425896 5.365035 4.565369 3.440952 2.167083 16 H 3.734768 4.438255 4.221772 2.675206 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.462780 0.000000 8 H 3.065645 1.752036 0.000000 9 C 4.024639 4.425896 3.734768 0.000000 10 H 4.938586 5.365035 4.438255 1.073474 0.000000 11 H 3.687014 4.565369 4.221772 1.074373 1.824789 12 C 3.752490 3.440952 2.675206 1.315737 2.091431 13 C 2.940256 2.167083 2.172366 2.505798 3.486120 14 H 4.536823 3.822438 2.682775 2.072388 2.415623 15 H 3.822438 2.391183 2.568820 3.265536 4.155613 16 H 2.682775 2.568820 3.055104 2.658044 3.725345 11 12 13 14 15 11 H 0.000000 12 C 2.091876 0.000000 13 C 2.765557 1.507676 0.000000 14 H 3.041762 1.077132 2.195847 0.000000 15 H 3.623207 2.132213 1.085752 2.462780 0.000000 16 H 2.486047 2.141919 1.084354 3.065645 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): 5.1204110 2.5650084 1.9345153 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 221.0643190641 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690770412 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= 3.98D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-04 6.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-06 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.02D-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 -0.000590961 -0.000488429 0.000168443 2 1 -0.000061732 -0.000022350 0.000015885 3 1 -0.000144661 -0.000110870 -0.000139274 4 6 -0.000119679 0.000397080 0.000074181 5 6 -0.000007711 0.000116483 -0.000025262 6 1 0.000075109 0.000093146 0.000139010 7 1 0.000000959 0.000010145 -0.000007381 8 1 -0.000005223 0.000004794 -0.000005077 9 6 0.000590960 -0.000488429 -0.000168443 10 1 0.000061732 -0.000022350 -0.000015885 11 1 0.000144660 -0.000110870 0.000139274 12 6 0.000119679 0.000397080 -0.000074181 13 6 0.000007711 0.000116483 0.000025262 14 1 -0.000075109 0.000093146 -0.000139010 15 1 -0.000000959 0.000010145 0.000007381 16 1 0.000005223 0.000004794 0.000005077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590961 RMS 0.000193540 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 = 0.146739444 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36888 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873636 1.108386 0.368716 2 1 0 -2.442059 1.890618 -0.097448 3 1 0 -1.585165 1.272978 1.390582 4 6 0 -1.542785 0.011076 -0.277483 5 6 0 -0.720636 -1.115564 0.295017 6 1 0 -1.841392 -0.113399 -1.304966 7 1 0 -1.193944 -2.064501 0.061367 8 1 0 -0.666269 -1.032097 1.374846 9 6 0 1.873636 1.108386 -0.368716 10 1 0 2.442060 1.890617 0.097449 11 1 0 1.585165 1.272977 -1.390581 12 6 0 1.542785 0.011075 0.277483 13 6 0 0.720636 -1.115564 -0.295017 14 1 0 1.841392 -0.113400 1.304966 15 1 0 1.193944 -2.064502 -0.061367 16 1 0 0.666269 -1.032097 -1.374846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074484 1.824824 0.000000 4 C 1.315723 2.091360 2.092041 0.000000 5 C 2.506151 3.486324 2.766370 1.507648 0.000000 6 H 2.072440 2.415571 3.041984 1.077209 2.195534 7 H 3.259395 4.150419 3.613673 2.131790 1.085861 8 H 2.655504 3.723351 2.481529 2.141654 1.084414 9 C 3.819143 4.394394 3.884008 3.589477 3.480911 10 H 4.394394 4.888006 4.274600 4.421791 4.367929 11 H 3.884008 4.274600 4.217328 3.551824 3.723317 12 C 3.589477 4.421791 3.551824 3.135080 2.528378 13 C 3.480911 4.367929 3.723317 2.528378 1.557371 14 H 4.021287 4.932627 3.697385 3.737952 2.930583 15 H 4.434212 5.372596 4.579341 3.441571 2.166358 16 H 3.751372 4.453730 4.246164 2.678121 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.468371 0.000000 8 H 3.066971 1.752007 0.000000 9 C 4.021287 4.434212 3.751372 0.000000 10 H 4.932627 5.372596 4.453730 1.073453 0.000000 11 H 3.697385 4.579341 4.246164 1.074484 1.824824 12 C 3.737952 3.441571 2.678121 1.315723 2.091360 13 C 2.930583 2.166358 2.172306 2.506151 3.486324 14 H 4.513827 3.816621 2.671563 2.072440 2.415571 15 H 3.816621 2.391040 2.566897 3.259395 4.150419 16 H 2.671563 2.566897 3.055563 2.655504 3.723351 11 12 13 14 15 11 H 0.000000 12 C 2.092041 0.000000 13 C 2.766370 1.507648 0.000000 14 H 3.041984 1.077209 2.195534 0.000000 15 H 3.613673 2.131790 1.085861 2.468371 0.000000 16 H 2.481529 2.141654 1.084414 3.066971 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): 5.1568613 2.5282238 1.9210528 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 220.8126349033 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690885233 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= 3.93D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-04 5.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 5.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471558 -0.000488373 0.000165989 2 1 -0.000050986 -0.000014913 0.000019620 3 1 -0.000138562 -0.000120757 -0.000181863 4 6 -0.000106695 0.000424938 0.000070845 5 6 -0.000015552 0.000084606 -0.000046203 6 1 0.000081591 0.000103992 0.000179238 7 1 0.000001636 0.000011055 -0.000012229 8 1 -0.000008737 -0.000000548 -0.000010707 9 6 0.000471557 -0.000488373 -0.000165989 10 1 0.000050986 -0.000014913 -0.000019620 11 1 0.000138563 -0.000120757 0.000181863 12 6 0.000106695 0.000424938 -0.000070845 13 6 0.000015552 0.000084606 0.000046203 14 1 -0.000081591 0.000103992 -0.000179238 15 1 -0.000001635 0.000011055 0.000012229 16 1 0.000008737 -0.000000548 0.000010707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488373 RMS 0.000184285 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 = 0.193907016 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68299 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897071 1.099833 0.378425 2 1 0 -2.464692 1.883420 -0.086399 3 1 0 -1.630615 1.251017 1.408411 4 6 0 -1.541775 0.016639 -0.278499 5 6 0 -0.721398 -1.112059 0.292438 6 1 0 -1.819284 -0.094629 -1.313452 7 1 0 -1.194667 -2.059931 0.053906 8 1 0 -0.671081 -1.032414 1.372818 9 6 0 1.897071 1.099832 -0.378425 10 1 0 2.464692 1.883420 0.086399 11 1 0 1.630615 1.251017 -1.408411 12 6 0 1.541775 0.016639 0.278499 13 6 0 0.721398 -1.112059 -0.292439 14 1 0 1.819284 -0.094629 1.313452 15 1 0 1.194666 -2.059931 -0.053907 16 1 0 0.671081 -1.032414 -1.372818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074582 1.824849 0.000000 4 C 1.315710 2.091303 2.092187 0.000000 5 C 2.506404 3.486472 2.766984 1.507629 0.000000 6 H 2.072495 2.415551 3.042187 1.077274 2.195314 7 H 3.253120 4.145198 3.603763 2.131459 1.085975 8 H 2.652988 3.721350 2.477101 2.141371 1.084479 9 C 3.868893 4.441200 3.957298 3.606793 3.492693 10 H 4.441200 4.932411 4.349619 4.435065 4.377958 11 H 3.957298 4.349619 4.309305 3.586704 3.742858 12 C 3.606793 4.435065 3.586704 3.133453 2.529052 13 C 3.492693 4.377958 3.742858 2.529052 1.556838 14 H 4.014014 4.921860 3.704266 3.720673 2.921078 15 H 4.441830 5.379774 4.591619 3.442484 2.165576 16 H 3.769447 4.471022 4.271663 2.682309 2.172193 6 7 8 9 10 6 H 0.000000 7 H 2.474314 0.000000 8 H 3.068201 1.751987 0.000000 9 C 4.014014 4.441830 3.769447 0.000000 10 H 4.921860 5.379774 4.471022 1.073436 0.000000 11 H 3.704265 4.591619 4.271663 1.074582 1.824849 12 C 3.720673 3.442484 2.682309 1.315710 2.091303 13 C 2.921078 2.165576 2.172193 2.506404 3.486472 14 H 4.487739 3.812186 2.661745 2.072495 2.415551 15 H 3.812186 2.391764 2.563659 3.253120 4.145198 16 H 2.661745 2.563659 3.056128 2.652988 3.721350 11 12 13 14 15 11 H 0.000000 12 C 2.092187 0.000000 13 C 2.766984 1.507629 0.000000 14 H 3.042187 1.077274 2.195314 0.000000 15 H 3.603763 2.131459 1.085975 2.474314 0.000000 16 H 2.477101 2.141371 1.084479 3.068201 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): 5.1931732 2.4942369 1.9086247 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 220.5848859850 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690988963 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= 3.90D-02 3.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-04 5.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383025 -0.000483794 0.000159893 2 1 -0.000042367 -0.000010707 0.000023617 3 1 -0.000132429 -0.000126144 -0.000219912 4 6 -0.000101735 0.000439348 0.000069805 5 6 -0.000020486 0.000060598 -0.000057395 6 1 0.000084974 0.000109928 0.000215494 7 1 0.000003978 0.000014458 -0.000014088 8 1 -0.000011268 -0.000003687 -0.000017968 9 6 0.000383025 -0.000483794 -0.000159894 10 1 0.000042367 -0.000010707 -0.000023617 11 1 0.000132429 -0.000126145 0.000219912 12 6 0.000101735 0.000439348 -0.000069805 13 6 0.000020486 0.000060598 0.000057395 14 1 -0.000084974 0.000109928 -0.000215494 15 1 -0.000003978 0.000014457 0.000014088 16 1 0.000011268 -0.000003687 0.000017968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483794 RMS 0.000179452 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 = 0.238468427 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99720 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919623 1.091010 0.388436 2 1 0 -2.485642 1.876833 -0.074529 3 1 0 -1.675895 1.227065 1.426217 4 6 0 -1.539985 0.022891 -0.279445 5 6 0 -0.722382 -1.108930 0.289260 6 1 0 -1.795629 -0.073473 -1.321552 7 1 0 -1.195775 -2.055254 0.044398 8 1 0 -0.676943 -1.034350 1.370283 9 6 0 1.919624 1.091009 -0.388436 10 1 0 2.485643 1.876832 0.074529 11 1 0 1.675895 1.227064 -1.426216 12 6 0 1.539985 0.022891 0.279445 13 6 0 0.722381 -1.108930 -0.289260 14 1 0 1.795629 -0.073474 1.321552 15 1 0 1.195775 -2.055254 -0.044398 16 1 0 0.676943 -1.034350 -1.370283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073421 0.000000 3 H 1.074664 1.824864 0.000000 4 C 1.315700 2.091258 2.092316 0.000000 5 C 2.506583 3.486576 2.767441 1.507621 0.000000 6 H 2.072548 2.415549 3.042362 1.077324 2.195164 7 H 3.246736 4.139953 3.593543 2.131207 1.086088 8 H 2.650553 3.719390 2.472859 2.141075 1.084544 9 C 3.917058 4.485803 4.029793 3.622382 3.504169 10 H 4.485803 4.973519 4.423534 4.446131 4.387745 11 H 4.029793 4.423534 4.401235 3.620360 3.761843 12 C 3.622382 4.446131 3.620360 3.130268 2.529707 13 C 3.504169 4.387745 3.761843 2.529707 1.556286 14 H 4.003726 4.907343 3.708616 3.701189 2.911730 15 H 4.448823 5.386562 4.602479 3.443591 2.164759 16 H 3.788457 4.489533 4.297703 2.687463 2.172039 6 7 8 9 10 6 H 0.000000 7 H 2.480544 0.000000 8 H 3.069319 1.751971 0.000000 9 C 4.003726 4.448823 3.788457 0.000000 10 H 4.907343 5.386562 4.489533 1.073421 0.000000 11 H 3.708616 4.602479 4.297703 1.074664 1.824864 12 C 3.701189 3.443591 2.687463 1.315700 2.091258 13 C 2.911730 2.164759 2.172039 2.506583 3.486576 14 H 4.459050 3.808815 2.653162 2.072548 2.415549 15 H 3.808815 2.393198 2.559422 3.246736 4.139953 16 H 2.653162 2.559422 3.056748 2.650553 3.719390 11 12 13 14 15 11 H 0.000000 12 C 2.092316 0.000000 13 C 2.767441 1.507621 0.000000 14 H 3.042362 1.077324 2.195164 0.000000 15 H 3.593543 2.131207 1.086088 2.480544 0.000000 16 H 2.472859 2.141075 1.084544 3.069319 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): 5.2298207 2.4625782 1.8970017 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 220.3775462528 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691084403 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= 3.94D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-04 4.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-06 4.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317397 -0.000476168 0.000150826 2 1 -0.000035649 -0.000008692 0.000027147 3 1 -0.000125179 -0.000127385 -0.000250919 4 6 -0.000101587 0.000444021 0.000070835 5 6 -0.000023360 0.000043369 -0.000062244 6 1 0.000084946 0.000111569 0.000245236 7 1 0.000006750 0.000018603 -0.000014160 8 1 -0.000012900 -0.000005316 -0.000024913 9 6 0.000317397 -0.000476168 -0.000150826 10 1 0.000035649 -0.000008692 -0.000027147 11 1 0.000125179 -0.000127386 0.000250919 12 6 0.000101587 0.000444021 -0.000070835 13 6 0.000023360 0.000043369 0.000062244 14 1 -0.000084946 0.000111569 -0.000245236 15 1 -0.000006750 0.000018603 0.000014160 16 1 0.000012900 -0.000005316 0.000024913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476168 RMS 0.000176443 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 = 0.277114690 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31147 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941501 1.081943 0.398519 2 1 0 -2.505363 1.870637 -0.062158 3 1 0 -1.720964 1.201545 1.443558 4 6 0 -1.537633 0.029671 -0.280209 5 6 0 -0.723499 -1.106053 0.285692 6 1 0 -1.770899 -0.050486 -1.328952 7 1 0 -1.197132 -2.050449 0.033472 8 1 0 -0.683478 -1.037452 1.367387 9 6 0 1.941501 1.081942 -0.398519 10 1 0 2.505363 1.870637 0.062158 11 1 0 1.720964 1.201545 -1.443558 12 6 0 1.537633 0.029671 0.280209 13 6 0 0.723499 -1.106053 -0.285693 14 1 0 1.770899 -0.050487 1.328952 15 1 0 1.197132 -2.050449 -0.033472 16 1 0 0.683478 -1.037452 -1.367387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.074732 1.824869 0.000000 4 C 1.315696 2.091220 2.092432 0.000000 5 C 2.506708 3.486649 2.767778 1.507623 0.000000 6 H 2.072597 2.415558 3.042514 1.077358 2.195073 7 H 3.240251 4.134674 3.583045 2.131018 1.086199 8 H 2.648238 3.717506 2.468864 2.140772 1.084606 9 C 3.963959 4.528772 4.101366 3.636708 3.515351 10 H 4.528772 5.012268 4.496420 4.455579 4.397294 11 H 4.101366 4.496420 4.492472 3.653098 3.780306 12 C 3.636708 4.455579 3.653098 3.125913 2.530339 13 C 3.515351 4.397294 3.780306 2.530339 1.555726 14 H 3.991243 4.890023 3.711311 3.679975 2.902522 15 H 4.455279 5.392978 4.612198 3.444810 2.163925 16 H 3.807988 4.508804 4.323871 2.693333 2.171857 6 7 8 9 10 6 H 0.000000 7 H 2.487018 0.000000 8 H 3.070315 1.751951 0.000000 9 C 3.991243 4.455279 3.807988 0.000000 10 H 4.890023 5.392978 4.508804 1.073407 0.000000 11 H 3.711311 4.612198 4.323871 1.074732 1.824869 12 C 3.679975 3.444810 2.693333 1.315696 2.091220 13 C 2.902522 2.163925 2.171857 2.506708 3.486649 14 H 4.428182 3.806222 2.645665 2.072597 2.415558 15 H 3.806222 2.395199 2.554459 3.240251 4.134674 16 H 2.645665 2.554459 3.057378 2.648238 3.717506 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 C 2.767778 1.507623 0.000000 14 H 3.042514 1.077358 2.195073 0.000000 15 H 3.583045 2.131018 1.086199 2.487018 0.000000 16 H 2.468864 2.140772 1.084606 3.070315 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): 5.2673385 2.4327505 1.8859480 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 220.1866377598 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691173205 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= 3.98D-02 3.49D-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= 6.26D-04 4.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-06 3.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267033 -0.000467006 0.000139332 2 1 -0.000030520 -0.000007922 0.000029837 3 1 -0.000116563 -0.000125397 -0.000275110 4 6 -0.000104361 0.000442588 0.000073582 5 6 -0.000024759 0.000031345 -0.000063184 6 1 0.000081947 0.000109958 0.000268539 7 1 0.000009245 0.000022414 -0.000013269 8 1 -0.000013757 -0.000005981 -0.000030564 9 6 0.000267032 -0.000467006 -0.000139332 10 1 0.000030520 -0.000007922 -0.000029837 11 1 0.000116563 -0.000125397 0.000275110 12 6 0.000104361 0.000442588 -0.000073582 13 6 0.000024759 0.000031345 0.000063184 14 1 -0.000081947 0.000109958 -0.000268539 15 1 -0.000009245 0.000022414 0.000013269 16 1 0.000013757 -0.000005981 0.000030564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467006 RMS 0.000173963 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 = 0.309911727 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62576 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962889 1.072641 0.408519 2 1 0 -2.524230 1.864654 -0.049504 3 1 0 -1.765832 1.174763 1.460140 4 6 0 -1.534890 0.036860 -0.280711 5 6 0 -0.724688 -1.103324 0.281890 6 1 0 -1.745452 -0.026081 -1.335439 7 1 0 -1.198634 -2.045493 0.021598 8 1 0 -0.690412 -1.041371 1.364241 9 6 0 1.962890 1.072640 -0.408518 10 1 0 2.524230 1.864653 0.049505 11 1 0 1.765833 1.174763 -1.460139 12 6 0 1.534890 0.036859 0.280711 13 6 0 0.724688 -1.103325 -0.281890 14 1 0 1.745452 -0.026081 1.335439 15 1 0 1.198634 -2.045493 -0.021598 16 1 0 0.690412 -1.041371 -1.364241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074787 1.824867 0.000000 4 C 1.315699 2.091191 2.092539 0.000000 5 C 2.506791 3.486699 2.768021 1.507636 0.000000 6 H 2.072645 2.415574 3.042647 1.077381 2.195032 7 H 3.233659 4.129347 3.572278 2.130880 1.086305 8 H 2.646063 3.715716 2.465153 2.140465 1.084664 9 C 4.009899 4.570604 4.172011 3.650156 3.526267 10 H 4.570604 5.049431 4.568422 4.463892 4.406627 11 H 4.172011 4.568422 4.582651 3.685193 3.798294 12 C 3.650156 4.463892 3.685193 3.120696 2.530951 13 C 3.526267 4.406627 3.798294 2.530951 1.555164 14 H 3.977206 4.870640 3.713044 3.657396 2.893443 15 H 4.461276 5.399050 4.621002 3.446083 2.163089 16 H 3.827757 4.528513 4.349886 2.699738 2.171656 6 7 8 9 10 6 H 0.000000 7 H 2.493709 0.000000 8 H 3.071188 1.751925 0.000000 9 C 3.977206 4.461276 3.827757 0.000000 10 H 4.870640 5.399050 4.528513 1.073393 0.000000 11 H 3.713044 4.621002 4.349886 1.074787 1.824867 12 C 3.657396 3.446083 2.699738 1.315699 2.091191 13 C 2.893443 2.163089 2.171656 2.506791 3.486699 14 H 4.395453 3.804188 2.639143 2.072645 2.415574 15 H 3.804188 2.397657 2.548981 3.233659 4.129347 16 H 2.639143 2.548981 3.057987 2.646063 3.715716 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768021 1.507636 0.000000 14 H 3.042647 1.077381 2.195032 0.000000 15 H 3.572278 2.130880 1.086305 2.493709 0.000000 16 H 2.465153 2.140465 1.084664 3.071188 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): 5.3062084 2.4043369 1.8752676 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 220.0086807663 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691256217 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= 4.01D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-04 4.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-06 3.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225694 -0.000456953 0.000125788 2 1 -0.000026566 -0.000007772 0.000031634 3 1 -0.000106669 -0.000121043 -0.000293847 4 6 -0.000109096 0.000437377 0.000077554 5 6 -0.000025097 0.000022931 -0.000061671 6 1 0.000076631 0.000106000 0.000286605 7 1 0.000011239 0.000025495 -0.000011856 8 1 -0.000013993 -0.000006035 -0.000034755 9 6 0.000225694 -0.000456953 -0.000125788 10 1 0.000026566 -0.000007773 -0.000031634 11 1 0.000106669 -0.000121043 0.000293847 12 6 0.000109096 0.000437377 -0.000077554 13 6 0.000025097 0.000022931 0.000061671 14 1 -0.000076631 0.000106000 -0.000286604 15 1 -0.000011239 0.000025495 0.000011856 16 1 0.000013993 -0.000006035 0.000034755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456953 RMS 0.000171451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338667912 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94007 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983932 1.063105 0.418335 2 1 0 -2.542529 1.858749 -0.036711 3 1 0 -1.810517 1.146931 1.475769 4 6 0 -1.531884 0.044373 -0.280898 5 6 0 -0.725906 -1.100668 0.277959 6 1 0 -1.719547 -0.000548 -1.340870 7 1 0 -1.200210 -2.040366 0.009107 8 1 0 -0.697555 -1.045854 1.360920 9 6 0 1.983933 1.063105 -0.418334 10 1 0 2.542529 1.858748 0.036712 11 1 0 1.810517 1.146931 -1.475769 12 6 0 1.531884 0.044373 0.280898 13 6 0 0.725906 -1.100668 -0.277959 14 1 0 1.719547 -0.000549 1.340870 15 1 0 1.200209 -2.040366 -0.009107 16 1 0 0.697555 -1.045854 -1.360920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074834 1.824862 0.000000 4 C 1.315709 2.091169 2.092642 0.000000 5 C 2.506840 3.486729 2.768181 1.507661 0.000000 6 H 2.072694 2.415598 3.042769 1.077393 2.195039 7 H 3.226953 4.123956 3.561241 2.130786 1.086406 8 H 2.644040 3.714030 2.461744 2.140156 1.084718 9 C 4.055116 4.611674 4.241757 3.663014 3.536943 10 H 4.611674 5.085588 4.639675 4.471429 4.415768 11 H 4.241757 4.639675 4.671559 3.716853 3.815849 12 C 3.663014 4.471429 3.716853 3.114850 2.531550 13 C 3.536943 4.415768 3.815849 2.531550 1.554607 14 H 3.962094 4.849743 3.714331 3.633725 2.884490 15 H 4.466878 5.404808 4.629060 3.447368 2.162259 16 H 3.847575 4.548449 4.375561 2.706555 2.171445 6 7 8 9 10 6 H 0.000000 7 H 2.500601 0.000000 8 H 3.071938 1.751889 0.000000 9 C 3.962094 4.466878 3.847575 0.000000 10 H 4.849743 5.404808 4.548449 1.073380 0.000000 11 H 3.714331 4.629060 4.375561 1.074834 1.824862 12 C 3.633725 3.447368 2.706555 1.315709 2.091169 13 C 2.884490 2.162259 2.171445 2.506840 3.486729 14 H 4.361089 3.802556 2.633523 2.072694 2.415598 15 H 3.802555 2.400489 2.543136 3.226953 4.123956 16 H 2.633523 2.543136 3.058553 2.644040 3.714030 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768181 1.507661 0.000000 14 H 3.042769 1.077393 2.195039 0.000000 15 H 3.561241 2.130786 1.086406 2.500601 0.000000 16 H 2.461744 2.140156 1.084718 3.071938 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): 5.3468249 2.3770241 1.8648132 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 219.8409613690 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691333698 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= 4.05D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-04 4.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-06 3.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000188694 -0.000445872 0.000110351 2 1 -0.000023370 -0.000007890 0.000032617 3 1 -0.000095608 -0.000114898 -0.000308537 4 6 -0.000115372 0.000429446 0.000082221 5 6 -0.000024641 0.000016810 -0.000058440 6 1 0.000069535 0.000100282 0.000300703 7 1 0.000012745 0.000027802 -0.000010110 8 1 -0.000013744 -0.000005680 -0.000037672 9 6 0.000188693 -0.000445872 -0.000110351 10 1 0.000023370 -0.000007890 -0.000032617 11 1 0.000095608 -0.000114898 0.000308537 12 6 0.000115372 0.000429446 -0.000082221 13 6 0.000024641 0.000016810 0.000058440 14 1 -0.000069535 0.000100282 -0.000300703 15 1 -0.000012745 0.000027802 0.000010110 16 1 0.000013744 -0.000005680 0.000037672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445872 RMS 0.000168645 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 = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365917941 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25438 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004736 1.053338 0.427900 2 1 0 -2.560471 1.852824 -0.023872 3 1 0 -1.855027 1.118199 1.490318 4 6 0 -1.528713 0.052150 -0.280735 5 6 0 -0.727126 -1.098025 0.273977 6 1 0 -1.693378 0.025900 -1.345150 7 1 0 -1.201810 -2.035053 -0.003766 8 1 0 -0.704774 -1.050719 1.357481 9 6 0 2.004736 1.053337 -0.427900 10 1 0 2.560471 1.852823 0.023872 11 1 0 1.855027 1.118198 -1.490318 12 6 0 1.528713 0.052150 0.280735 13 6 0 0.727125 -1.098025 -0.273977 14 1 0 1.693378 0.025899 1.345150 15 1 0 1.201810 -2.035053 0.003766 16 1 0 0.704774 -1.050719 -1.357481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074873 1.824855 0.000000 4 C 1.315727 2.091155 2.092742 0.000000 5 C 2.506859 3.486744 2.768266 1.507697 0.000000 6 H 2.072747 2.415632 3.042882 1.077397 2.195091 7 H 3.220122 4.118489 3.549926 2.130726 1.086503 8 H 2.642173 3.712453 2.458644 2.139848 1.084767 9 C 4.099788 4.652261 4.310631 3.675499 3.547402 10 H 4.652261 5.121164 4.710283 4.478463 4.424743 11 H 4.310631 4.710282 4.759065 3.748233 3.833001 12 C 3.675499 4.478463 3.748233 3.108553 2.532145 13 C 3.547402 4.424743 3.833001 2.532145 1.554059 14 H 3.946267 4.827744 3.715558 3.609164 2.875666 15 H 4.472134 5.410278 4.636495 3.448640 2.161441 16 H 3.867310 4.568468 4.400767 2.713700 2.171228 6 7 8 9 10 6 H 0.000000 7 H 2.507683 0.000000 8 H 3.072566 1.751842 0.000000 9 C 3.946267 4.472134 3.867310 0.000000 10 H 4.827744 5.410278 4.568468 1.073368 0.000000 11 H 3.715558 4.636495 4.400767 1.074873 1.824855 12 C 3.609164 3.448640 2.713700 1.315727 2.091155 13 C 2.875666 2.161441 2.171228 2.506859 3.486744 14 H 4.325256 3.801212 2.628763 2.072747 2.415632 15 H 3.801212 2.403632 2.537030 3.220122 4.118489 16 H 2.628763 2.537030 3.059060 2.642173 3.712453 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 3.042882 1.077397 2.195091 0.000000 15 H 3.549926 2.130726 1.086503 2.507683 0.000000 16 H 2.458644 2.139848 1.084767 3.072566 1.751842 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): 5.3895076 2.3505838 1.8544771 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 219.6814112345 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691405444 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= 4.08D-02 3.44D-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= 6.22D-04 4.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-06 3.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152611 -0.000433187 0.000092980 2 1 -0.000020586 -0.000008077 0.000032863 3 1 -0.000083414 -0.000107264 -0.000320195 4 6 -0.000123063 0.000419027 0.000087100 5 6 -0.000023542 0.000012015 -0.000053778 6 1 0.000061002 0.000093115 0.000311734 7 1 0.000013845 0.000029393 -0.000008085 8 1 -0.000013099 -0.000005021 -0.000039547 9 6 0.000152611 -0.000433187 -0.000092980 10 1 0.000020586 -0.000008077 -0.000032863 11 1 0.000083414 -0.000107264 0.000320195 12 6 0.000123063 0.000419027 -0.000087100 13 6 0.000023542 0.000012015 0.000053777 14 1 -0.000061002 0.000093115 -0.000311734 15 1 -0.000013845 0.000029393 0.000008085 16 1 0.000013099 -0.000005021 0.000039547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433187 RMS 0.000165391 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 = 0.394378839 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56869 # 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 -2.025382 1.043337 0.437168 2 1 0 -2.578221 1.846803 -0.011054 3 1 0 -1.899363 1.088684 1.503698 4 6 0 -1.525455 0.060144 -0.280196 5 6 0 -0.728325 -1.095352 0.270000 6 1 0 -1.667111 0.053094 -1.348212 7 1 0 -1.203400 -2.029543 -0.016840 8 1 0 -0.711971 -1.055824 1.353967 9 6 0 2.025382 1.043337 -0.437168 10 1 0 2.578221 1.846803 0.011054 11 1 0 1.899363 1.088684 -1.503698 12 6 0 1.525455 0.060144 0.280196 13 6 0 0.728325 -1.095352 -0.270000 14 1 0 1.667111 0.053093 1.348212 15 1 0 1.203400 -2.029543 0.016840 16 1 0 0.711970 -1.055824 -1.353967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074906 1.824848 0.000000 4 C 1.315753 2.091149 2.092840 0.000000 5 C 2.506849 3.486744 2.768276 1.507748 0.000000 6 H 2.072805 2.415679 3.042988 1.077392 2.195189 7 H 3.213156 4.112934 3.538324 2.130697 1.086594 8 H 2.640464 3.710986 2.455857 2.139540 1.084811 9 C 4.144050 4.692578 4.378657 3.687784 3.557665 10 H 4.692578 5.156490 4.780323 4.485213 4.433574 11 H 4.378657 4.780323 4.845075 3.779449 3.849774 12 C 3.687785 4.485213 3.779449 3.101950 2.532746 13 C 3.557665 4.433574 3.849774 2.532746 1.553522 14 H 3.930023 4.804981 3.717036 3.583886 2.866981 15 H 4.477086 5.415487 4.643406 3.449880 2.160640 16 H 3.886868 4.588466 4.425407 2.721111 2.171010 6 7 8 9 10 6 H 0.000000 7 H 2.514946 0.000000 8 H 3.073071 1.751783 0.000000 9 C 3.930023 4.477086 3.886868 0.000000 10 H 4.804981 5.415487 4.588466 1.073356 0.000000 11 H 3.717036 4.643406 4.425407 1.074906 1.824848 12 C 3.583886 3.449880 2.721111 1.315753 2.091149 13 C 2.866981 2.160640 2.171010 2.506849 3.486744 14 H 4.288092 3.800076 2.624835 2.072805 2.415679 15 H 3.800076 2.407035 2.530747 3.213156 4.112934 16 H 2.624835 2.530747 3.059496 2.640464 3.710986 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507748 0.000000 14 H 3.042988 1.077392 2.195189 0.000000 15 H 3.538324 2.130697 1.086594 2.514946 0.000000 16 H 2.455857 2.139540 1.084811 3.073071 1.751783 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): 5.4345308 2.3248400 1.8441761 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 219.5283581293 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691470865 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= 4.10D-02 3.42D-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= 6.48D-04 4.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-06 3.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114939 -0.000418160 0.000073506 2 1 -0.000017954 -0.000008208 0.000032391 3 1 -0.000070052 -0.000098260 -0.000329354 4 6 -0.000132176 0.000405928 0.000091771 5 6 -0.000021870 0.000007876 -0.000047733 6 1 0.000051214 0.000084633 0.000320135 7 1 0.000014600 0.000030303 -0.000005788 8 1 -0.000012103 -0.000004111 -0.000040527 9 6 0.000114939 -0.000418160 -0.000073506 10 1 0.000017954 -0.000008208 -0.000032391 11 1 0.000070052 -0.000098261 0.000329354 12 6 0.000132176 0.000405928 -0.000091771 13 6 0.000021870 0.000007876 0.000047733 14 1 -0.000051214 0.000084633 -0.000320135 15 1 -0.000014600 0.000030303 0.000005788 16 1 0.000012103 -0.000004111 0.000040527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418160 RMS 0.000161591 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 = 0.427183043 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88301 # 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 -2.045942 1.033104 0.446101 2 1 0 -2.595930 1.840615 0.001684 3 1 0 -1.943514 1.058493 1.515843 4 6 0 -1.522186 0.068312 -0.279262 5 6 0 -0.729489 -1.092607 0.266079 6 1 0 -1.640901 0.080884 -1.350008 7 1 0 -1.204950 -2.023827 -0.029955 8 1 0 -0.719055 -1.061041 1.350420 9 6 0 2.045942 1.033103 -0.446100 10 1 0 2.595930 1.840615 -0.001684 11 1 0 1.943514 1.058493 -1.515843 12 6 0 1.522186 0.068311 0.279262 13 6 0 0.729489 -1.092607 -0.266079 14 1 0 1.640901 0.080883 1.350008 15 1 0 1.204950 -2.023828 0.029955 16 1 0 0.719054 -1.061041 -1.350421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074935 1.824839 0.000000 4 C 1.315787 2.091152 2.092935 0.000000 5 C 2.506811 3.486732 2.768212 1.507812 0.000000 6 H 2.072869 2.415741 3.043090 1.077380 2.195333 7 H 3.206045 4.107279 3.526424 2.130689 1.086679 8 H 2.638914 3.709631 2.453384 2.139234 1.084851 9 C 4.188023 4.732817 4.445855 3.700027 3.567753 10 H 4.732817 5.191861 4.849861 4.491881 4.442285 11 H 4.445855 4.849861 4.929514 3.810600 3.866189 12 C 3.700027 4.491881 3.810600 3.095183 2.533366 13 C 3.567753 4.442285 3.866189 2.533366 1.552999 14 H 3.913641 4.781775 3.719040 3.558062 2.858449 15 H 4.481774 5.420462 4.649881 3.451077 2.159856 16 H 3.906166 4.608353 4.449400 2.728732 2.170793 6 7 8 9 10 6 H 0.000000 7 H 2.522380 0.000000 8 H 3.073452 1.751710 0.000000 9 C 3.913641 4.481774 3.906166 0.000000 10 H 4.781775 5.420462 4.608353 1.073344 0.000000 11 H 3.719040 4.649881 4.449400 1.074935 1.824839 12 C 3.558062 3.451077 2.728732 1.315787 2.091152 13 C 2.858449 2.159856 2.170793 2.506811 3.486732 14 H 4.249743 3.799076 2.621714 2.072869 2.415741 15 H 3.799076 2.410645 2.524357 3.206045 4.107279 16 H 2.621714 2.524357 3.059853 2.638914 3.709631 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 3.043090 1.077380 2.195333 0.000000 15 H 3.526424 2.130689 1.086679 2.522380 0.000000 16 H 2.453384 2.139234 1.084851 3.073452 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): 5.4821566 2.2996398 1.8338378 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 219.3802726642 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691529048 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= 4.13D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-04 4.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-06 3.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-15 7.39D-09. 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 -0.000073787 -0.000400031 0.000051728 2 1 -0.000015283 -0.000008176 0.000031159 3 1 -0.000055460 -0.000087917 -0.000336089 4 6 -0.000142734 0.000389792 0.000095873 5 6 -0.000019653 0.000003925 -0.000040275 6 1 0.000040268 0.000074894 0.000325902 7 1 0.000015029 0.000030498 -0.000003222 8 1 -0.000010776 -0.000002984 -0.000040647 9 6 0.000073787 -0.000400031 -0.000051728 10 1 0.000015282 -0.000008176 -0.000031159 11 1 0.000055460 -0.000087918 0.000336089 12 6 0.000142734 0.000389792 -0.000095874 13 6 0.000019653 0.000003925 0.000040275 14 1 -0.000040268 0.000074894 -0.000325901 15 1 -0.000015029 0.000030498 0.000003222 16 1 0.000010776 -0.000002984 0.000040647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400031 RMS 0.000157201 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 = 0.468386566 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19732 # 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 -2.066491 1.022636 0.454661 2 1 0 -2.613756 1.834185 0.014279 3 1 0 -1.987467 1.027739 1.526698 4 6 0 -1.518988 0.076608 -0.277918 5 6 0 -0.730599 -1.089745 0.262267 6 1 0 -1.614925 0.109108 -1.350506 7 1 0 -1.206434 -2.017900 -0.042941 8 1 0 -0.725932 -1.066236 1.346889 9 6 0 2.066491 1.022636 -0.454660 10 1 0 2.613756 1.834184 -0.014279 11 1 0 1.987467 1.027739 -1.526698 12 6 0 1.518988 0.076608 0.277919 13 6 0 0.730598 -1.089745 -0.262267 14 1 0 1.614925 0.109107 1.350506 15 1 0 1.206434 -2.017900 0.042941 16 1 0 0.725932 -1.066236 -1.346890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198776 4.101510 3.514213 2.130697 1.086758 8 H 2.637528 3.708391 2.451230 2.138932 1.084887 9 C 4.231832 4.773178 4.512248 3.712394 3.577687 10 H 4.773178 5.227590 4.918965 4.498683 4.450904 11 H 4.512248 4.918965 5.012317 3.841787 3.882269 12 C 3.712394 4.498683 3.841787 3.088406 2.534021 13 C 3.577687 4.450904 3.882269 2.534021 1.552493 14 H 3.897422 4.758480 3.721848 3.531888 2.850086 15 H 4.486247 5.425240 4.656013 3.452222 2.159090 16 H 3.925123 4.628038 4.472669 2.736505 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529971 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897422 4.486247 3.925123 0.000000 10 H 4.758480 5.425240 4.628038 1.073334 0.000000 11 H 3.721848 4.656013 4.472669 1.074958 1.824830 12 C 3.531888 3.452222 2.736505 1.315827 2.091165 13 C 2.850086 2.159090 2.170581 2.506746 3.486709 14 H 4.210392 3.798147 2.619362 2.072938 2.415821 15 H 3.798147 2.414396 2.517933 3.198776 4.101510 16 H 2.619362 2.517933 3.060123 2.637528 3.708391 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507891 0.000000 14 H 3.043185 1.077360 2.195522 0.000000 15 H 3.514213 2.130697 1.086758 2.529971 0.000000 16 H 2.451230 2.138932 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): 5.5326665 2.2748281 1.8233888 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 219.2355398541 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_IRC_chair_frozen.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691578815 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= 4.14D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-04 4.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-06 3.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.48D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027666 -0.000378096 0.000027484 2 1 -0.000012419 -0.000007866 0.000029064 3 1 -0.000039602 -0.000076260 -0.000340040 4 6 -0.000154637 0.000370272 0.000099102 5 6 -0.000016917 -0.000000196 -0.000031415 6 1 0.000028252 0.000063968 0.000328612 7 1 0.000015099 0.000029870 -0.000000434 8 1 -0.000009129 -0.000001692 -0.000039832 9 6 0.000027666 -0.000378096 -0.000027484 10 1 0.000012419 -0.000007866 -0.000029065 11 1 0.000039602 -0.000076260 0.000340040 12 6 0.000154637 0.000370272 -0.000099103 13 6 0.000016917 -0.000000196 0.000031415 14 1 -0.000028252 0.000063968 -0.000328612 15 1 -0.000015099 0.000029870 0.000000434 16 1 0.000009129 -0.000001692 0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378096 RMS 0.000152251 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 = 0.524242224 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51162 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62860 4 -0.00964 0.94285 5 -0.01551 1.25707 6 -0.02166 1.57127 7 -0.02766 1.88545 8 -0.03324 2.19958 9 -0.03821 2.51361 10 -0.04255 2.82752 11 -0.04629 3.14143 12 -0.04954 3.45545 13 -0.05239 3.76962 14 -0.05490 4.08386 15 -0.05712 4.39814 16 -0.05907 4.71243 17 -0.06079 5.02674 18 -0.06230 5.34104 19 -0.06363 5.65534 20 -0.06481 5.96964 21 -0.06584 6.28395 22 -0.06674 6.59826 23 -0.06754 6.91257 24 -0.06823 7.22690 25 -0.06883 7.54124 26 -0.06936 7.85557 27 -0.06980 8.16989 28 -0.07018 8.48419 29 -0.07050 8.79846 30 -0.07077 9.11267 31 -0.07099 9.42679 32 -0.07117 9.74084 33 -0.07132 10.05484 34 -0.07145 10.36888 35 -0.07156 10.68299 36 -0.07167 10.99720 37 -0.07176 11.31147 38 -0.07185 11.62576 39 -0.07193 11.94007 40 -0.07201 12.25438 41 -0.07208 12.56869 42 -0.07215 12.88301 43 -0.07221 13.19732 44 -0.07226 13.51162 -------------------------------------------------------------------------- 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 -2.066491 1.022636 0.454661 2 1 0 -2.613756 1.834185 0.014279 3 1 0 -1.987467 1.027739 1.526698 4 6 0 -1.518988 0.076608 -0.277918 5 6 0 -0.730599 -1.089745 0.262267 6 1 0 -1.614925 0.109108 -1.350506 7 1 0 -1.206434 -2.017900 -0.042941 8 1 0 -0.725932 -1.066236 1.346889 9 6 0 2.066491 1.022636 -0.454660 10 1 0 2.613756 1.834184 -0.014279 11 1 0 1.987467 1.027739 -1.526698 12 6 0 1.518988 0.076608 0.277919 13 6 0 0.730598 -1.089745 -0.262267 14 1 0 1.614925 0.109107 1.350506 15 1 0 1.206434 -2.017900 0.042941 16 1 0 0.725932 -1.066236 -1.346890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198776 4.101510 3.514213 2.130697 1.086758 8 H 2.637528 3.708391 2.451230 2.138932 1.084887 9 C 4.231832 4.773178 4.512248 3.712394 3.577687 10 H 4.773178 5.227590 4.918965 4.498683 4.450904 11 H 4.512248 4.918965 5.012317 3.841787 3.882269 12 C 3.712394 4.498683 3.841787 3.088406 2.534021 13 C 3.577687 4.450904 3.882269 2.534021 1.552493 14 H 3.897422 4.758480 3.721848 3.531888 2.850086 15 H 4.486247 5.425240 4.656013 3.452222 2.159090 16 H 3.925123 4.628038 4.472669 2.736505 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529971 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897422 4.486247 3.925123 0.000000 10 H 4.758480 5.425240 4.628038 1.073334 0.000000 11 H 3.721848 4.656013 4.472669 1.074958 1.824830 12 C 3.531888 3.452222 2.736505 1.315827 2.091165 13 C 2.850086 2.159090 2.170581 2.506746 3.486709 14 H 4.210392 3.798147 2.619362 2.072938 2.415821 15 H 3.798147 2.414396 2.517933 3.198776 4.101510 16 H 2.619362 2.517933 3.060123 2.637528 3.708391 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507891 0.000000 14 H 3.043185 1.077360 2.195522 0.000000 15 H 3.514213 2.130697 1.086758 2.529971 0.000000 16 H 2.451230 2.138932 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): 5.5326665 2.2748281 1.8233888 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.396277 0.399826 0.548312 -0.078620 -0.040426 2 H 0.396277 0.467699 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399826 -0.021811 0.471516 -0.054759 -0.002003 0.002328 4 C 0.548312 -0.051179 -0.054759 5.267896 0.268844 0.398272 5 C -0.078620 0.002621 -0.002003 0.268844 5.459646 -0.041344 6 H -0.040426 -0.002170 0.002328 0.398272 -0.041344 0.462423 7 H 0.000915 -0.000063 0.000067 -0.048455 0.387635 -0.000441 8 H 0.001887 0.000054 0.002350 -0.049950 0.391173 0.002264 9 C -0.000011 0.000009 0.000002 0.000818 0.000742 0.000025 10 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 11 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 12 C 0.000818 0.000007 0.000060 0.001074 -0.091708 0.000144 13 C 0.000742 -0.000071 -0.000006 -0.091708 0.246645 -0.000211 14 H 0.000025 0.000000 0.000032 0.000144 -0.000211 0.000013 15 H -0.000048 0.000001 0.000000 0.003914 -0.044728 -0.000032 16 H 0.000118 0.000000 0.000006 -0.001501 -0.041275 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000009 0.000002 0.000818 2 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 3 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 4 C -0.048455 -0.049950 0.000818 0.000007 0.000060 0.001074 5 C 0.387635 0.391173 0.000742 -0.000071 -0.000006 -0.091708 6 H -0.000441 0.002264 0.000025 0.000000 0.000032 0.000144 7 H 0.504488 -0.023300 -0.000048 0.000001 0.000000 0.003914 8 H -0.023300 0.500305 0.000118 0.000000 0.000006 -0.001501 9 C -0.000048 0.000118 5.185862 0.396277 0.399826 0.548312 10 H 0.000001 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000006 0.399826 -0.021811 0.471516 -0.054759 12 C 0.003914 -0.001501 0.548312 -0.051179 -0.054759 5.267896 13 C -0.044728 -0.041275 -0.078620 0.002621 -0.002003 0.268844 14 H -0.000032 0.001932 -0.040426 -0.002170 0.002328 0.398272 15 H -0.001539 -0.000989 0.000915 -0.000063 0.000067 -0.048455 16 H -0.000989 0.002894 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.000742 0.000025 -0.000048 0.000118 2 H -0.000071 0.000000 0.000001 0.000000 3 H -0.000006 0.000032 0.000000 0.000006 4 C -0.091708 0.000144 0.003914 -0.001501 5 C 0.246645 -0.000211 -0.044728 -0.041275 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000989 8 H -0.041275 0.001932 -0.000989 0.002894 9 C -0.078620 -0.040426 0.000915 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268844 0.398272 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500305 Mulliken charges: 1 1 C -0.415688 2 H 0.208625 3 H 0.202393 4 C -0.191790 5 C -0.457340 6 H 0.217192 7 H 0.222575 8 H 0.214034 9 C -0.415688 10 H 0.208625 11 H 0.202393 12 C -0.191790 13 C -0.457340 14 H 0.217192 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025402 5 C -0.020731 9 C -0.004670 12 C 0.025402 13 C -0.020731 APT charges: 1 1 C -0.903150 2 H 0.595984 3 H 0.394911 4 C -0.480147 5 C -0.914512 6 H 0.423352 7 H 0.501431 8 H 0.382131 9 C -0.903150 10 H 0.595984 11 H 0.394911 12 C -0.480147 13 C -0.914512 14 H 0.423352 15 H 0.501431 16 H 0.382131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087745 4 C -0.056795 5 C -0.030950 9 C 0.087745 12 C -0.056795 13 C -0.030950 Electronic spatial extent (au): = 723.6989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1942 ZZ= -36.3209 XY= 0.0000 XZ= 0.5881 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= 0.0000 XZ= 0.5881 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6044 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.6817 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1670 YYZ= 0.0000 XYZ= -0.9342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1953 YYYY= -258.7945 ZZZZ= -99.8109 XXXY= 0.0000 XXXZ= 37.9843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 28.6543 ZZZY= 0.0000 XXYY= -131.7687 XXZZ= -117.7534 YYZZ= -63.0227 XXYZ= 0.0000 YYXZ= 11.5241 ZZXY= 0.0000 N-N= 2.192355398541D+02 E-N=-9.767323691850D+02 KE= 2.312753298762D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 0.000 52.554 -4.474 0.000 52.012 This type of calculation cannot be archived. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 8 minutes 12.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:18:48 2013.