Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3588. 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 29-Nov-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/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=1,16=1,25=1,30=1,71=2,116=1,140=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=1,16=1,25=1,30=1,71=2,116=1,140=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; --------- Chair IRC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41242 -0.00001 -0.27758 H 1.80415 -0.00003 -1.27959 C 0.97721 1.20636 0.25668 H 1.30072 2.12581 -0.1991 H 0.82315 1.27875 1.31736 C 0.97722 -1.20635 0.2567 H 0.82309 -1.27871 1.31736 H 1.30068 -2.12582 -0.19908 C -1.41242 -0.00001 0.27758 H -1.80413 -0.00003 1.27959 C -0.97721 1.20636 -0.25668 H -1.30073 2.12581 0.1991 H -0.82316 1.27874 -1.31736 C -0.97722 -1.20636 -0.2567 H -0.8231 -1.27871 -1.31737 H -1.30067 -2.12582 0.19908 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 1.412417 -0.000005 -0.277575 2 1 0 1.804150 -0.000025 -1.279585 3 6 0 0.977206 1.206364 0.256679 4 1 0 1.300724 2.125811 -0.199098 5 1 0 0.823149 1.278747 1.317359 6 6 0 0.977219 -1.206352 0.256699 7 1 0 0.823094 -1.278714 1.317364 8 1 0 1.300682 -2.125815 -0.199083 9 6 0 -1.412415 -0.000010 0.277578 10 1 0 -1.804133 -0.000032 1.279594 11 6 0 -0.977212 1.206360 -0.256680 12 1 0 -1.300727 2.125808 0.199098 13 1 0 -0.823164 1.278742 -1.317362 14 6 0 -0.977216 -1.206355 -0.256700 15 1 0 -0.823100 -1.278713 -1.317367 16 1 0 -1.300670 -2.125820 0.199083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130194 2.437226 1.076002 0.000000 5 H 2.127500 3.056426 1.074251 1.801454 0.000000 6 C 1.389287 2.121134 2.412716 3.378715 2.706373 7 H 2.127494 3.056413 2.706366 3.757470 2.557461 8 H 2.130191 2.437201 3.378724 4.251626 3.757483 9 C 2.878866 3.573660 2.676950 3.479577 2.777429 10 H 3.573649 4.423698 3.199624 4.043003 2.922210 11 C 2.676953 3.199637 2.020715 2.457173 2.392517 12 H 3.479576 4.043010 2.457167 2.631750 2.545362 13 H 2.777440 2.922234 2.392525 2.545376 3.106783 14 C 2.676950 3.199613 3.147147 4.036788 3.448871 15 H 2.777372 2.922142 3.448816 4.165566 4.023993 16 H 3.479531 4.042941 4.036767 5.000216 4.165600 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676947 2.777362 3.479533 0.000000 10 H 3.199600 2.922118 4.042934 1.075862 0.000000 11 C 3.147148 3.448813 4.036770 1.389303 2.121160 12 H 4.036787 4.165562 5.000217 2.130196 2.437229 13 H 3.448875 4.023994 4.165607 2.127500 3.056427 14 C 2.020741 2.392494 2.457142 1.389287 2.121133 15 H 2.392503 3.106729 2.545308 2.127492 3.056412 16 H 2.457136 2.545293 2.631647 2.130192 2.437202 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801454 0.000000 14 C 2.412715 3.378716 2.706371 0.000000 15 H 2.706362 3.757467 2.557455 1.074245 0.000000 16 H 3.378723 4.251628 3.757481 1.076000 1.801467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5896010 4.0334832 2.4711725 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 231.7453518506 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) = -231.619322328 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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -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 -0.65466 -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 1.12137 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 -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438469 -0.044486 -0.049699 0.438495 2 H 0.407693 0.468773 -0.042396 -0.002380 0.002274 -0.042399 3 C 0.438469 -0.042396 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471786 -0.024086 0.003382 5 H -0.049699 0.002274 0.397061 -0.024086 0.474378 0.000558 6 C 0.438495 -0.042399 -0.112722 0.003382 0.000558 5.372946 7 H -0.049698 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044486 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055775 0.001084 -0.006376 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000219 0.093364 -0.010549 -0.020979 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 14 C -0.055773 0.000218 -0.018448 0.000187 0.000460 0.093313 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049698 -0.044486 -0.052702 0.000010 -0.055774 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055775 0.000219 0.093364 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006376 0.000397 -0.020979 -0.000563 6 C 0.397064 0.387631 -0.055774 0.000218 -0.018448 0.000187 7 H 0.474369 -0.024085 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024085 0.471780 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303585 0.407692 0.438469 -0.044485 10 H 0.000397 -0.000016 0.407692 0.468774 -0.042396 -0.002380 11 C 0.000460 0.000187 0.438469 -0.042396 5.372921 0.387630 12 H -0.000011 0.000000 -0.044485 -0.002380 0.387630 0.471786 13 H -0.000005 -0.000011 -0.049699 0.002274 0.397061 -0.024086 14 C -0.020979 -0.010548 0.438496 -0.042400 -0.112723 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044486 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055773 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020979 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093313 -0.020978 -0.010548 7 H -0.000005 -0.020979 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049699 0.438496 -0.049699 -0.044486 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112723 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474378 0.000558 0.001851 -0.000042 14 C 0.000558 5.372946 0.397064 0.387631 15 H 0.001851 0.397064 0.474368 -0.024085 16 H -0.000042 0.387631 -0.024085 0.471779 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218416 5 H 0.223824 6 C -0.433386 7 H 0.223829 8 H 0.218420 9 C -0.225049 10 H 0.207327 11 C -0.433382 12 H 0.218416 13 H 0.223824 14 C -0.433385 15 H 0.223829 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008858 6 C 0.008864 9 C -0.017722 11 C 0.008858 14 C 0.008864 APT charges: 1 1 C -0.373846 2 H 0.467424 3 C -0.980281 4 H 0.531848 5 H 0.401630 6 C -0.980232 7 H 0.401617 8 H 0.531840 9 C -0.373842 10 H 0.467420 11 C -0.980282 12 H 0.531847 13 H 0.401631 14 C -0.980231 15 H 0.401618 16 H 0.531839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093578 3 C -0.046803 6 C -0.046775 9 C 0.093578 11 C -0.046803 14 C -0.046775 Electronic spatial extent (au): = 569.9647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 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= 0.0002 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6963 YYYY= -308.3043 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= -13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453518506D+02 E-N=-1.001830705756D+03 KE= 2.312257387695D+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 0.000022568 -0.000003640 -0.000018139 2 1 -0.000005147 0.000001697 -0.000000208 3 6 -0.000039269 -0.000047336 -0.000008992 4 1 0.000017612 -0.000014827 0.000003435 5 1 -0.000007573 -0.000025164 -0.000007340 6 6 -0.000028682 0.000050564 -0.000011314 7 1 -0.000005803 0.000023672 -0.000003675 8 1 0.000020475 0.000015036 0.000005630 9 6 -0.000022442 -0.000003809 0.000018338 10 1 0.000004814 0.000001786 0.000000043 11 6 0.000039307 -0.000046847 0.000008651 12 1 -0.000017821 -0.000015241 -0.000003489 13 1 0.000007883 -0.000025223 0.000007777 14 6 0.000028692 0.000051089 0.000010823 15 1 0.000006183 0.000023470 0.000003993 16 1 -0.000020798 0.000014773 -0.000005535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051089 RMS 0.000021250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 -0.006951 -0.277575 2 1 0 1.804151 -0.002907 -1.279585 3 6 0 0.954431 1.209850 0.253459 4 1 0 1.300818 2.124699 -0.196933 5 1 0 0.833686 1.281147 1.320158 6 6 0 0.999994 -1.202867 0.259919 7 1 0 0.812556 -1.276313 1.314563 8 1 0 1.300588 -2.126927 -0.201248 9 6 0 -1.412415 -0.006956 0.277578 10 1 0 -1.804134 -0.002914 1.279594 11 6 0 -0.954437 1.209846 -0.253461 12 1 0 -1.300821 2.124696 0.196933 13 1 0 -0.833700 1.281142 -1.320161 14 6 0 -0.999991 -1.202870 -0.259920 15 1 0 -0.812562 -1.276312 -1.314566 16 1 0 -1.300575 -2.126932 0.201247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.404405 2.131438 0.000000 4 H 2.136092 2.439710 1.076934 0.000000 5 H 2.132341 3.057656 1.075876 1.797598 0.000000 6 C 1.374484 2.111076 2.413155 3.372225 2.705936 7 H 2.122738 3.055229 2.706858 3.753652 2.557554 8 H 2.124295 2.434717 3.385360 4.251628 3.761335 9 C 2.878866 3.573663 2.661420 3.482922 2.791263 10 H 3.573652 4.423699 3.183304 4.043216 2.934033 11 C 2.661423 3.183317 1.975030 2.434404 2.383011 12 H 3.482921 4.043223 2.434399 2.631284 2.555255 13 H 2.791274 2.934056 2.383018 2.555268 3.122733 14 C 2.692628 3.216028 3.147148 4.046035 3.468336 15 H 2.763541 2.910321 3.429573 4.157205 4.023991 16 H 3.476192 4.042730 4.027641 5.000215 4.173970 6 7 8 9 10 6 C 0.000000 7 H 1.073686 0.000000 8 H 1.075601 1.805381 0.000000 9 C 2.692625 2.763530 3.476195 0.000000 10 H 3.216015 2.910297 4.042723 1.075870 0.000000 11 C 3.147148 3.429570 4.027644 1.404405 2.131438 12 H 4.046034 4.157201 5.000217 2.136094 2.439714 13 H 3.468341 4.023991 4.173977 2.132341 3.057657 14 C 2.066440 2.402023 2.479916 1.374484 2.111076 15 H 2.402032 3.090846 2.535434 2.122737 3.055229 16 H 2.479911 2.535418 2.632118 2.124295 2.434718 11 12 13 14 15 11 C 0.000000 12 H 1.076934 0.000000 13 H 1.075877 1.797598 0.000000 14 C 2.413154 3.372226 2.705934 0.000000 15 H 2.706854 3.753650 2.557548 1.073686 0.000000 16 H 3.385359 4.251630 3.761332 1.075601 1.805381 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): 4.5895065 4.0326498 2.4708431 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 231.7441595953 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.chk" B after Tr= 0.000000 -0.000013 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) = -231.620548773 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082388 -0.003560283 -0.000370068 2 1 0.000044728 -0.000131773 0.000014635 3 6 -0.012719738 0.002292182 -0.001553112 4 1 0.000013233 -0.000208070 0.000169121 5 1 0.000391877 0.000042114 -0.000260133 6 6 0.012519883 0.001276676 0.002181830 7 1 -0.000498096 0.000183984 -0.000500790 8 1 0.000079637 0.000105146 -0.000004704 9 6 -0.000082250 -0.003560456 0.000370263 10 1 -0.000045058 -0.000131691 -0.000014798 11 6 0.012719753 0.002292742 0.001552757 12 1 -0.000013458 -0.000208486 -0.000169178 13 1 -0.000391546 0.000042059 0.000260570 14 6 -0.012519884 0.001277180 -0.002182274 15 1 0.000498463 0.000183786 0.000501082 16 1 -0.000079933 0.000104890 0.000004798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012719753 RMS 0.003798484 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024367127 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 1.412425 -0.013466 -0.278080 2 1 0 1.805794 -0.005555 -1.279382 3 6 0 0.931440 1.213625 0.250090 4 1 0 1.301412 2.123260 -0.194147 5 1 0 0.841522 1.282778 1.321138 6 6 0 1.022723 -1.200105 0.263277 7 1 0 0.801132 -1.273294 1.310415 8 1 0 1.303220 -2.127742 -0.202118 9 6 0 -1.412423 -0.013471 0.278083 10 1 0 -1.805784 -0.005562 1.279387 11 6 0 -0.931445 1.213621 -0.250091 12 1 0 -1.301419 2.123256 0.194146 13 1 0 -0.841532 1.282773 -1.321139 14 6 0 -1.022719 -1.200109 -0.263278 15 1 0 -0.801133 -1.273294 -1.310417 16 1 0 -1.303210 -2.127747 0.202118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.419882 2.142471 0.000000 4 H 2.141254 2.442129 1.077804 0.000000 5 H 2.136277 3.058157 1.077038 1.792762 0.000000 6 C 1.361267 2.102367 2.415492 3.366254 2.704924 7 H 2.117584 3.053450 2.706665 3.748409 2.556413 8 H 2.118457 2.432438 3.392263 4.251010 3.763658 9 C 2.879077 3.575288 2.645797 3.486190 2.801517 10 H 3.575282 4.426150 3.168322 4.044485 2.944452 11 C 2.645799 3.168329 1.928865 2.411685 2.370012 12 H 3.486191 4.044490 2.411683 2.631634 2.562950 13 H 2.801523 2.944464 2.370014 2.562955 3.132778 14 C 2.708924 3.234179 3.147760 4.056001 3.485756 15 H 2.748222 2.898999 3.409070 4.147690 4.019565 16 H 3.474975 4.045300 4.020041 5.001214 4.181359 6 7 8 9 10 6 C 0.000000 7 H 1.072827 0.000000 8 H 1.075073 1.808295 0.000000 9 C 2.708921 2.748216 3.474975 0.000000 10 H 3.234172 2.898986 4.045296 1.075829 0.000000 11 C 3.147760 3.409069 4.020042 1.419881 2.142471 12 H 4.056001 4.147689 5.001215 2.141254 2.442130 13 H 3.485757 4.019565 4.181361 2.136276 3.058158 14 C 2.112130 2.410042 2.504843 1.361267 2.102368 15 H 2.410045 3.071810 2.527194 2.117584 3.053450 16 H 2.504840 2.527186 2.637591 2.118457 2.432439 11 12 13 14 15 11 C 0.000000 12 H 1.077804 0.000000 13 H 1.077038 1.792762 0.000000 14 C 2.415491 3.366253 2.704922 0.000000 15 H 2.706663 3.748406 2.556409 1.072827 0.000000 16 H 3.392262 4.251011 3.763656 1.075073 1.808296 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): 4.5878111 4.0303859 2.4692493 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 231.7362081467 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.chk" B after Tr= 0.000000 -0.000010 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) = -231.623970604 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000020611 -0.005624965 -0.000719693 2 1 0.000165575 -0.000213327 0.000033589 3 6 -0.022914897 0.003795147 -0.003345625 4 1 -0.000090059 -0.000254588 0.000254280 5 1 0.000528798 0.000127713 -0.000222419 6 6 0.022673942 0.001891863 0.003945927 7 1 -0.000830864 0.000261663 -0.000675359 8 1 0.000352293 0.000016526 0.000008242 9 6 -0.000020817 -0.005624975 0.000719428 10 1 -0.000165733 -0.000213322 -0.000033676 11 6 0.022915026 0.003795292 0.003345921 12 1 0.000090035 -0.000254646 -0.000254322 13 1 -0.000528702 0.000127719 0.000222351 14 6 -0.022673787 0.001891751 -0.003945903 15 1 0.000830927 0.000261653 0.000675491 16 1 -0.000352349 0.000016496 -0.000008232 ------------------------------------------------------------------- Cartesian Forces: Max 0.022915026 RMS 0.006825204 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 = 0.000017065 at pt 18 Maximum DWI gradient std dev = 0.017223866 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 = 0.62861 # 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 1.412368 -0.019043 -0.278787 2 1 0 1.808299 -0.007709 -1.278992 3 6 0 0.908339 1.217280 0.246439 4 1 0 1.300245 2.121724 -0.191772 5 1 0 0.846788 1.284381 1.320851 6 6 0 1.045653 -1.198161 0.266969 7 1 0 0.790858 -1.270636 1.305832 8 1 0 1.309068 -2.128582 -0.201966 9 6 0 -1.412367 -0.019048 0.278789 10 1 0 -1.808290 -0.007716 1.278997 11 6 0 -0.908344 1.217276 -0.246440 12 1 0 -1.300253 2.121719 0.191772 13 1 0 -0.846796 1.284376 -1.320852 14 6 0 -1.045649 -1.198164 -0.266970 15 1 0 -0.790858 -1.270637 -1.305834 16 1 0 -1.309058 -2.128587 0.201965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.434713 2.153478 0.000000 4 H 2.145467 2.444310 1.078721 0.000000 5 H 2.139542 3.058298 1.078264 1.787400 0.000000 6 C 1.350055 2.094946 2.419427 3.361085 2.704298 7 H 2.112766 3.051473 2.706629 3.743047 2.555673 8 H 2.113463 2.430497 3.399477 4.250327 3.765766 9 C 2.879239 3.577638 2.629682 3.487491 2.808665 10 H 3.577633 4.429788 3.153865 4.044832 2.953084 11 C 2.629684 3.153871 1.882357 2.387233 2.354016 12 H 3.487492 4.044837 2.387232 2.628630 2.566269 13 H 2.808670 2.953094 2.354018 2.566273 3.137965 14 C 2.726228 3.253673 3.148972 4.065776 3.502217 15 H 2.734140 2.889866 3.389182 4.137869 4.013661 16 H 3.476703 4.050836 4.014181 5.002863 4.189024 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074696 1.810544 0.000000 9 C 2.726225 2.734134 3.476703 0.000000 10 H 3.253667 2.889855 4.050832 1.075779 0.000000 11 C 3.148973 3.389181 4.014182 1.434713 2.153478 12 H 4.065776 4.137868 5.002863 2.145467 2.444311 13 H 3.502217 4.013661 4.189026 2.139541 3.058298 14 C 2.158387 2.419033 2.532705 1.350055 2.094946 15 H 2.419036 3.053298 2.522753 2.112766 3.051473 16 H 2.532703 2.522747 2.649102 2.113463 2.430498 11 12 13 14 15 11 C 0.000000 12 H 1.078721 0.000000 13 H 1.078264 1.787400 0.000000 14 C 2.419426 3.361085 2.704296 0.000000 15 H 2.706627 3.743045 2.555669 1.072106 0.000000 16 H 3.399476 4.250327 3.765763 1.074696 1.810544 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): 4.5845490 4.0263548 2.4664052 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 231.7147379042 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.628963588 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 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 -0.000088371 -0.006007285 -0.001190326 2 1 0.000316683 -0.000202356 0.000058011 3 6 -0.029385258 0.004474698 -0.004758589 4 1 -0.000289649 -0.000271917 0.000265481 5 1 0.000354183 0.000144921 -0.000300421 6 6 0.029228534 0.001598015 0.005334117 7 1 -0.000921043 0.000296761 -0.000776803 8 1 0.000880243 -0.000032805 0.000128480 9 6 0.000088156 -0.006007308 0.001190077 10 1 -0.000316810 -0.000202363 -0.000058075 11 6 0.029385407 0.004474827 0.004758739 12 1 0.000289619 -0.000271927 -0.000265493 13 1 -0.000354101 0.000144929 0.000300434 14 6 -0.029228429 0.001597872 -0.005333982 15 1 0.000921098 0.000296748 0.000776827 16 1 -0.000880262 -0.000032811 -0.000128479 ------------------------------------------------------------------- Cartesian Forces: Max 0.029385407 RMS 0.008736727 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 = 0.000017505 at pt 28 Maximum DWI gradient std dev = 0.010880668 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 1.412222 -0.023515 -0.279743 2 1 0 1.811773 -0.009095 -1.278416 3 6 0 0.885258 1.220591 0.242469 4 1 0 1.296970 2.120174 -0.189848 5 1 0 0.848811 1.285659 1.319315 6 6 0 1.068772 -1.196989 0.271015 7 1 0 0.782388 -1.268296 1.301104 8 1 0 1.319458 -2.129397 -0.200334 9 6 0 -1.412221 -0.023520 0.279745 10 1 0 -1.811765 -0.009101 1.278420 11 6 0 -0.885263 1.220588 -0.242470 12 1 0 -1.296978 2.120169 0.189847 13 1 0 -0.848818 1.285654 -1.319316 14 6 0 -1.068768 -1.196992 -0.271016 15 1 0 -0.782387 -1.268297 -1.301106 16 1 0 -1.319449 -2.129402 0.200333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.448516 2.164174 0.000000 4 H 2.148666 2.446178 1.079654 0.000000 5 H 2.142044 3.058085 1.079425 1.781806 0.000000 6 C 1.341020 2.088990 2.424703 3.356790 2.703859 7 H 2.108376 3.049450 2.706631 3.737574 2.554883 8 H 2.109419 2.429056 3.406908 4.249643 3.767419 9 C 2.879324 3.580811 2.612969 3.486496 2.811924 10 H 3.580807 4.434798 3.139948 4.043990 2.959179 11 C 2.612971 3.139953 1.835731 2.360967 2.334613 12 H 3.486497 4.043994 2.360966 2.621590 2.564472 13 H 2.811928 2.959188 2.334614 2.564475 3.137565 14 C 2.744529 3.274671 3.150650 4.075156 3.517075 15 H 2.721943 2.883708 3.370197 4.127997 4.006258 16 H 3.482422 4.060413 4.010606 5.005675 4.197155 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074429 1.812252 0.000000 9 C 2.744527 2.721938 3.482422 0.000000 10 H 3.274666 2.883699 4.060410 1.075730 0.000000 11 C 3.150650 3.370196 4.010607 1.448516 2.164174 12 H 4.075156 4.127996 5.005676 2.148666 2.446179 13 H 3.517075 4.006257 4.197155 2.142044 3.058085 14 C 2.205193 2.429697 2.564761 1.341020 2.088990 15 H 2.429700 3.036449 2.524073 2.108376 3.049450 16 H 2.564759 2.524068 2.669151 2.109419 2.429057 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079425 1.781806 0.000000 14 C 2.424702 3.356789 2.703857 0.000000 15 H 2.706629 3.737572 2.554879 1.071533 0.000000 16 H 3.406908 4.249643 3.767417 1.074429 1.812252 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): 4.5804002 4.0201822 2.4624194 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 231.6824114615 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.634829788 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-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= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-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 -0.000267089 -0.005136559 -0.001612852 2 1 0.000464131 -0.000111730 0.000086562 3 6 -0.032040256 0.004329043 -0.005677059 4 1 -0.000573641 -0.000261555 0.000222499 5 1 0.000001431 0.000121051 -0.000399636 6 6 0.032422933 0.000865346 0.006267899 7 1 -0.000772913 0.000262208 -0.000795674 8 1 0.001562330 -0.000067767 0.000312526 9 6 0.000266877 -0.005136584 0.001612626 10 1 -0.000464233 -0.000111739 -0.000086613 11 6 0.032040399 0.004329173 0.005677191 12 1 0.000573623 -0.000261561 -0.000222507 13 1 -0.000001363 0.000121059 0.000399647 14 6 -0.032422842 0.000865192 -0.006267777 15 1 0.000772954 0.000262195 0.000795689 16 1 -0.001562340 -0.000067773 -0.000312522 ------------------------------------------------------------------- Cartesian Forces: Max 0.032422933 RMS 0.009579900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007881222 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 1.411949 -0.026861 -0.280918 2 1 0 1.816223 -0.009461 -1.277604 3 6 0 0.862526 1.223418 0.238244 4 1 0 1.291348 2.118736 -0.188453 5 1 0 0.847528 1.286538 1.316750 6 6 0 1.092139 -1.196476 0.275398 7 1 0 0.776307 -1.266543 1.296474 8 1 0 1.335327 -2.130140 -0.197025 9 6 0 -1.411948 -0.026866 0.280920 10 1 0 -1.816216 -0.009468 1.277608 11 6 0 -0.862532 1.223414 -0.238245 12 1 0 -1.291356 2.118731 0.188452 13 1 0 -0.847535 1.286533 -1.316751 14 6 0 -1.092135 -1.196480 -0.275398 15 1 0 -0.776306 -1.266544 -1.296476 16 1 0 -1.335318 -2.130145 0.197024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.461025 2.174241 0.000000 4 H 2.150972 2.447645 1.080534 0.000000 5 H 2.143859 3.057557 1.080455 1.776279 0.000000 6 C 1.334079 2.084495 2.431047 3.353427 2.703629 7 H 2.104524 3.047550 2.706878 3.732344 2.554155 8 H 2.106345 2.428207 3.414579 4.249112 3.768706 9 C 2.879246 3.584744 2.595817 3.483063 2.811264 10 H 3.584740 4.441140 3.126651 4.041726 2.962549 11 C 2.595819 3.126656 1.789656 2.333083 2.312206 12 H 3.483064 4.041729 2.333083 2.610061 2.557426 13 H 2.811267 2.962556 2.312207 2.557428 3.131863 14 C 2.763780 3.297268 3.152846 4.084018 3.530241 15 H 2.712311 2.881288 3.352767 4.118619 3.998001 16 H 3.492809 4.074806 4.009813 5.010085 4.206224 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074268 1.813516 0.000000 9 C 2.763778 2.712306 3.492809 0.000000 10 H 3.297263 2.881279 4.074803 1.075696 0.000000 11 C 3.152846 3.352766 4.009814 1.461025 2.174241 12 H 4.084019 4.118619 5.010086 2.150972 2.447646 13 H 3.530242 3.998000 4.206225 2.143859 3.057558 14 C 2.252649 2.442696 2.602007 1.334079 2.084495 15 H 2.442699 3.022249 2.532506 2.104523 3.047550 16 H 2.602004 2.532500 2.699560 2.106345 2.428208 11 12 13 14 15 11 C 0.000000 12 H 1.080534 0.000000 13 H 1.080455 1.776279 0.000000 14 C 2.431046 3.353427 2.703626 0.000000 15 H 2.706876 3.732342 2.554151 1.071100 0.000000 16 H 3.414578 4.249112 3.768704 1.074268 1.813517 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): 4.5758583 4.0111436 2.4572233 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 231.6372214202 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.640981451 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-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= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473051 -0.003718894 -0.001870604 2 1 0.000581937 0.000025761 0.000119109 3 6 -0.031439646 0.003580734 -0.006003377 4 1 -0.000843336 -0.000223652 0.000153752 5 1 -0.000372275 0.000072589 -0.000466048 6 6 0.033094805 0.000165883 0.006697909 7 1 -0.000470323 0.000169788 -0.000741110 8 1 0.002272602 -0.000072167 0.000512232 9 6 0.000472849 -0.003718917 0.001870399 10 1 -0.000582021 0.000025752 -0.000119152 11 6 0.031439780 0.003580855 0.006003495 12 1 0.000843325 -0.000223655 -0.000153757 13 1 0.000372332 0.000072598 0.000466058 14 6 -0.033094726 0.000165727 -0.006697804 15 1 0.000470356 0.000169775 0.000741122 16 1 -0.002272609 -0.000072176 -0.000512225 ------------------------------------------------------------------- Cartesian Forces: Max 0.033094805 RMS 0.009580264 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= -0.0033182101 Current lowest Hessian eigenvalue = 0.0004374112 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011628 at pt 45 Maximum DWI gradient std dev = 0.006453038 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 = 1.57128 # 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 1.411544 -0.029167 -0.282253 2 1 0 1.821633 -0.008613 -1.276488 3 6 0 0.840628 1.225641 0.233914 4 1 0 1.283567 2.117495 -0.187559 5 1 0 0.843305 1.286939 1.313490 6 6 0 1.115903 -1.196427 0.280067 7 1 0 0.773073 -1.265646 1.292135 8 1 0 1.357431 -2.130645 -0.191948 9 6 0 -1.411542 -0.029172 0.282255 10 1 0 -1.821627 -0.008620 1.276491 11 6 0 -0.840633 1.225637 -0.233915 12 1 0 -1.283575 2.117491 0.187558 13 1 0 -0.843312 1.286935 -1.313490 14 6 0 -1.115899 -1.196431 -0.280068 15 1 0 -0.773071 -1.265647 -1.292137 16 1 0 -1.357422 -2.130650 0.191947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.472045 2.183361 0.000000 4 H 2.152558 2.448595 1.081314 0.000000 5 H 2.145093 3.056724 1.081318 1.771102 0.000000 6 C 1.328949 2.081303 2.438098 3.350951 2.703587 7 H 2.101244 3.045888 2.707565 3.727700 2.553641 8 H 2.104114 2.427907 3.422441 4.248785 3.769688 9 C 2.878973 3.589362 2.578597 3.477430 2.807122 10 H 3.589359 4.448712 3.114156 4.038074 2.963394 11 C 2.578598 3.114160 1.745137 2.304297 2.287765 12 H 3.477431 4.038077 2.304297 2.594405 2.545812 13 H 2.807125 2.963401 2.287766 2.545814 3.121811 14 C 2.783968 3.321575 3.155726 4.092445 3.541897 15 H 2.705788 2.883205 3.337570 4.110415 3.989694 16 H 3.508314 4.094598 4.012216 5.016532 4.216750 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074196 1.814442 0.000000 9 C 2.783966 2.705784 3.508315 0.000000 10 H 3.321570 2.883197 4.094596 1.075685 0.000000 11 C 3.155726 3.337569 4.012216 1.472045 2.183361 12 H 4.092445 4.110415 5.016533 2.152558 2.448596 13 H 3.541897 3.989693 4.216750 2.145093 3.056724 14 C 2.301020 2.458623 2.645352 1.328949 2.081303 15 H 2.458626 3.011481 2.549054 2.101243 3.045888 16 H 2.645350 2.549050 2.741862 2.104114 2.427908 11 12 13 14 15 11 C 0.000000 12 H 1.081314 0.000000 13 H 1.081318 1.771102 0.000000 14 C 2.438097 3.350950 2.703585 0.000000 15 H 2.707563 3.727698 2.553638 1.070796 0.000000 16 H 3.422440 4.248785 3.769687 1.074196 1.814442 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): 4.5715848 3.9980584 2.4506287 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 231.5745059436 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.646988747 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612126 -0.002293664 -0.001924583 2 1 0.000657931 0.000173865 0.000153547 3 6 -0.028307859 0.002514359 -0.005705934 4 1 -0.001008079 -0.000173815 0.000091455 5 1 -0.000644114 0.000011331 -0.000472072 6 6 0.032115021 -0.000242531 0.006662162 7 1 -0.000106104 0.000043665 -0.000639877 8 1 0.002896234 -0.000033164 0.000685185 9 6 0.000611941 -0.002293684 0.001924400 10 1 -0.000658001 0.000173857 -0.000153582 11 6 0.028307982 0.002514465 0.005706040 12 1 0.001008073 -0.000173816 -0.000091459 13 1 0.000644161 0.000011340 0.000472080 14 6 -0.032114953 -0.000242684 -0.006662074 15 1 0.000106132 0.000043653 0.000639888 16 1 -0.002896240 -0.000033175 -0.000685176 ------------------------------------------------------------------- Cartesian Forces: Max 0.032115021 RMS 0.008983397 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 = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005514679 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 = 1.88546 # 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 1.411065 -0.030572 -0.283676 2 1 0 1.827984 -0.006422 -1.274995 3 6 0 0.820211 1.227165 0.229715 4 1 0 1.274261 2.116462 -0.187002 5 1 0 0.836901 1.286757 1.309947 6 6 0 1.140322 -1.196614 0.284967 7 1 0 0.773049 -1.265843 1.288222 8 1 0 1.386362 -2.130625 -0.185116 9 6 0 -1.411064 -0.030577 0.283678 10 1 0 -1.827978 -0.006429 1.274998 11 6 0 -0.820216 1.227162 -0.229716 12 1 0 -1.274269 2.116457 0.187001 13 1 0 -0.836908 1.286752 -1.309947 14 6 0 -1.140319 -1.196617 -0.284967 15 1 0 -0.773048 -1.265845 -1.288223 16 1 0 -1.386354 -2.130630 0.185115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.481413 2.191232 0.000000 4 H 2.153559 2.448871 1.081972 0.000000 5 H 2.145846 3.055565 1.082003 1.766508 0.000000 6 C 1.325258 2.079163 2.445451 3.349204 2.703660 7 H 2.098529 3.044521 2.708829 3.723907 2.553491 8 H 2.102510 2.427984 3.430360 4.248567 3.770361 9 C 2.878594 3.594645 2.561916 3.470200 2.800347 10 H 3.594642 4.457412 3.102785 4.033361 2.962285 11 C 2.561918 3.102789 1.703548 2.275854 2.262774 12 H 3.470201 4.033363 2.275854 2.575827 2.531097 13 H 2.800349 2.962291 2.262775 2.531099 3.108936 14 C 2.805214 3.347767 3.159636 4.100767 3.552506 15 H 2.702843 2.889929 3.325313 4.104164 3.982235 16 H 3.529244 4.120212 4.018172 5.025449 4.229260 6 7 8 9 10 6 C 0.000000 7 H 1.070608 0.000000 8 H 1.074193 1.815138 0.000000 9 C 2.805212 2.702840 3.529244 0.000000 10 H 3.347762 2.889921 4.120210 1.075694 0.000000 11 C 3.159636 3.325313 4.018173 1.481413 2.191231 12 H 4.100767 4.104164 5.025450 2.153559 2.448872 13 H 3.552506 3.982234 4.229260 2.145845 3.055566 14 C 2.350776 2.478042 2.695637 1.325258 2.079163 15 H 2.478045 3.004744 2.574441 2.098528 3.044521 16 H 2.695635 2.574436 2.797325 2.102510 2.427985 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082003 1.766508 0.000000 14 C 2.445450 3.349203 2.703658 0.000000 15 H 2.708827 3.723906 2.553488 1.070608 0.000000 16 H 3.430360 4.248567 3.770359 1.074193 1.815138 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): 4.5682987 3.9791797 2.4422538 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 231.4828504621 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.chk" B after Tr= 0.000000 0.000033 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) = -231.652562953 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000568464 -0.001137381 -0.001794242 2 1 0.000690219 0.000302846 0.000184369 3 6 -0.023398402 0.001376986 -0.004843579 4 1 -0.001017985 -0.000128884 0.000057852 5 1 -0.000755207 -0.000055311 -0.000415992 6 6 0.030155227 -0.000322459 0.006253577 7 1 0.000250387 -0.000089189 -0.000518444 8 1 0.003348717 0.000053442 0.000804083 9 6 0.000568300 -0.001137398 0.001794082 10 1 -0.000690278 0.000302839 -0.000184399 11 6 0.023398514 0.001377072 0.004843673 12 1 0.001017984 -0.000128884 -0.000057853 13 1 0.000755244 -0.000055301 0.000415999 14 6 -0.030155170 -0.000322605 -0.006253505 15 1 -0.000250363 -0.000089201 0.000518454 16 1 -0.003348723 0.000053429 -0.000804073 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155227 RMS 0.008012581 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 = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025579 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 1.410687 -0.031230 -0.285110 2 1 0 1.835255 -0.002841 -1.273088 3 6 0 0.802109 1.227922 0.225964 4 1 0 1.264468 2.115566 -0.186488 5 1 0 0.829363 1.285837 1.306587 6 6 0 1.165705 -1.196816 0.290031 7 1 0 0.776581 -1.267318 1.284830 8 1 0 1.422461 -2.129690 -0.176666 9 6 0 -1.410686 -0.031235 0.285111 10 1 0 -1.835251 -0.002848 1.273091 11 6 0 -0.802113 1.227919 -0.225964 12 1 0 -1.264476 2.115561 0.186487 13 1 0 -0.829369 1.285833 -1.306588 14 6 0 -1.165701 -1.196819 -0.290031 15 1 0 -0.776579 -1.267319 -1.284832 16 1 0 -1.422452 -2.129695 0.176666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.488969 2.197573 0.000000 4 H 2.154029 2.448294 1.082499 0.000000 5 H 2.146184 3.054052 1.082518 1.762680 0.000000 6 C 1.322646 2.077790 2.452685 3.347939 2.703716 7 H 2.096357 3.043458 2.710733 3.721117 2.553794 8 H 2.101293 2.428174 3.438097 4.248206 3.770628 9 C 2.878419 3.600684 2.546652 3.462313 2.792116 10 H 3.600681 4.467173 3.093046 4.028189 2.960067 11 C 2.546653 3.093049 1.666664 2.249496 2.239148 12 H 3.462313 4.028191 2.249496 2.556300 2.515398 13 H 2.792118 2.960072 2.239149 2.515399 3.095170 14 C 2.827790 3.376052 3.165107 4.109543 3.562732 15 H 2.703977 2.901848 3.316774 4.100749 3.976570 16 H 3.555766 4.151861 4.027989 5.037228 4.244203 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074236 1.815714 0.000000 9 C 2.827789 2.703974 3.555766 0.000000 10 H 3.376048 2.901842 4.151859 1.075716 0.000000 11 C 3.165107 3.316773 4.027990 1.488969 2.197573 12 H 4.109543 4.100749 5.037228 2.154029 2.448295 13 H 3.562731 3.976569 4.244203 2.146183 3.054053 14 C 2.402483 2.501523 2.753486 1.322646 2.077791 15 H 2.501526 3.002577 2.609117 2.096357 3.043458 16 H 2.753484 2.609113 2.866771 2.101293 2.428174 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082518 1.762680 0.000000 14 C 2.452684 3.347939 2.703714 0.000000 15 H 2.710732 3.721116 2.553790 1.070520 0.000000 16 H 3.438096 4.248206 3.770626 1.074236 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5666881 3.9522692 2.4315121 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 231.3414506942 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.657538862 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245884 -0.000336609 -0.001528761 2 1 0.000683543 0.000393119 0.000204191 3 6 -0.017570644 0.000356724 -0.003589795 4 1 -0.000877140 -0.000098390 0.000060748 5 1 -0.000710728 -0.000121681 -0.000314148 6 6 0.027671298 -0.000167428 0.005582392 7 1 0.000557389 -0.000204816 -0.000395348 8 1 0.003577593 0.000179136 0.000856706 9 6 0.000245744 -0.000336622 0.001528625 10 1 -0.000683591 0.000393113 -0.000204216 11 6 0.017570742 0.000356788 0.003589875 12 1 0.000877141 -0.000098389 -0.000060748 13 1 0.000710757 -0.000121671 0.000314154 14 6 -0.027671252 -0.000167567 -0.005582335 15 1 -0.000557368 -0.000204829 0.000395358 16 1 -0.003577599 0.000179123 -0.000856698 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671298 RMS 0.006883808 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926925 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 1.410731 -0.031295 -0.286463 2 1 0 1.843380 0.002050 -1.270803 3 6 0 0.787227 1.227883 0.223009 4 1 0 1.255474 2.114694 -0.185625 5 1 0 0.821864 1.284004 1.303880 6 6 0 1.192234 -1.196848 0.295155 7 1 0 0.783984 -1.270143 1.282050 8 1 0 1.465414 -2.127423 -0.166934 9 6 0 -1.410730 -0.031300 0.286464 10 1 0 -1.843376 0.002043 1.270805 11 6 0 -0.787232 1.227880 -0.223010 12 1 0 -1.255482 2.114690 0.185624 13 1 0 -0.821869 1.284000 -1.303880 14 6 0 -1.192230 -1.196852 -0.295155 15 1 0 -0.783982 -1.270144 -1.282052 16 1 0 -1.465405 -2.127428 0.166934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494606 2.202180 0.000000 4 H 2.153960 2.446734 1.082899 0.000000 5 H 2.146152 3.052194 1.082880 1.759741 0.000000 6 C 1.320808 2.076914 2.459381 3.346858 2.703577 7 H 2.094705 3.042672 2.713247 3.719341 2.554521 8 H 2.100245 2.428176 3.445296 4.247350 3.770316 9 C 2.879043 3.607690 2.533888 3.454968 2.783817 10 H 3.607687 4.477939 3.085552 4.023351 2.957705 11 C 2.533889 3.085555 1.636416 2.227215 2.218948 12 H 3.454969 4.023353 2.227214 2.538252 2.501179 13 H 2.783818 2.957709 2.218949 2.501180 3.082575 14 C 2.852018 3.406491 3.172709 4.119416 3.573252 15 H 2.709743 2.919184 3.312710 4.101056 3.973595 16 H 3.587687 4.189251 4.041733 5.052037 4.261703 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074301 1.816269 0.000000 9 C 2.852016 2.709740 3.587688 0.000000 10 H 3.406488 2.919178 4.189249 1.075742 0.000000 11 C 3.172709 3.312709 4.041734 1.494606 2.202180 12 H 4.119416 4.101056 5.052038 2.153960 2.446735 13 H 3.573252 3.973593 4.261703 2.146151 3.052195 14 C 2.456447 2.529500 2.818771 1.320808 2.076914 15 H 2.529502 3.005517 2.652959 2.094705 3.042672 16 H 2.818770 2.652955 2.949774 2.100245 2.428177 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759741 0.000000 14 C 2.459380 3.346858 2.703575 0.000000 15 H 2.713246 3.719339 2.554518 1.070515 0.000000 16 H 3.445296 4.247350 3.770315 1.074301 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673182 3.9152049 2.4177725 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 231.1233612363 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.661870465 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377436 0.000130204 -0.001188945 2 1 0.000647557 0.000436375 0.000206851 3 6 -0.011867226 -0.000423148 -0.002230738 4 1 -0.000643592 -0.000082448 0.000093591 5 1 -0.000566560 -0.000181227 -0.000195335 6 6 0.024972300 0.000084874 0.004760088 7 1 0.000792932 -0.000285123 -0.000281570 8 1 0.003565673 0.000320550 0.000843355 9 6 -0.000377549 0.000130193 0.001188832 10 1 -0.000647596 0.000436372 -0.000206873 11 6 0.011867309 -0.000423102 0.002230804 12 1 0.000643594 -0.000082448 -0.000093589 13 1 0.000566581 -0.000181218 0.000195339 14 6 -0.024972263 0.000084745 -0.004760042 15 1 -0.000792914 -0.000285136 0.000281579 16 1 -0.003565681 0.000320537 -0.000843348 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972300 RMS 0.005808156 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 = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005025480 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82753 # 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 1.411635 -0.030925 -0.287639 2 1 0 1.852189 0.007994 -1.268287 3 6 0 0.776118 1.227091 0.221099 4 1 0 1.248370 2.113750 -0.184023 5 1 0 0.815366 1.281134 1.302159 6 6 0 1.219769 -1.196591 0.300170 7 1 0 0.795360 -1.274183 1.279963 8 1 0 1.513715 -2.123555 -0.156532 9 6 0 -1.411634 -0.030930 0.287640 10 1 0 -1.852185 0.007987 1.268290 11 6 0 -0.776123 1.227088 -0.221099 12 1 0 -1.248378 2.113745 0.184022 13 1 0 -0.815371 1.281130 -1.302160 14 6 0 -1.219765 -1.196595 -0.300170 15 1 0 -0.795358 -1.274185 -1.279964 16 1 0 -1.513706 -2.123560 0.156532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.498433 2.205085 0.000000 4 H 2.153375 2.444266 1.083194 0.000000 5 H 2.145809 3.050096 1.083122 1.757691 0.000000 6 C 1.319511 2.076304 2.465220 3.345686 2.703081 7 H 2.093528 3.042112 2.716236 3.718408 2.555492 8 H 2.099216 2.427769 3.451591 4.245694 3.769268 9 C 2.881284 3.615933 2.524541 3.449310 2.776741 10 H 3.615931 4.489612 3.080715 4.019564 2.955991 11 C 2.524542 3.080717 1.613999 2.210456 2.203650 12 H 3.449310 4.019565 2.210456 2.523728 2.490484 13 H 2.776742 2.955994 2.203651 2.490484 3.072748 14 C 2.878057 3.438777 3.182692 4.130806 3.584461 15 H 2.720519 2.941705 3.313474 4.105607 3.973845 16 H 3.624091 4.231180 4.058858 5.069501 4.281236 6 7 8 9 10 6 C 0.000000 7 H 1.070578 0.000000 8 H 1.074357 1.816861 0.000000 9 C 2.878056 2.720516 3.624091 0.000000 10 H 3.438774 2.941699 4.231178 1.075767 0.000000 11 C 3.182692 3.313473 4.058859 1.498433 2.205085 12 H 4.130806 4.105607 5.069501 2.153375 2.444267 13 H 3.584460 3.973844 4.281236 2.145808 3.050096 14 C 2.512317 2.561947 2.889948 1.319511 2.076304 15 H 2.561949 3.013903 2.704690 2.093528 3.042112 16 H 2.889947 2.704686 3.043565 2.099216 2.427770 11 12 13 14 15 11 C 0.000000 12 H 1.083194 0.000000 13 H 1.083122 1.757691 0.000000 14 C 2.465220 3.345686 2.703079 0.000000 15 H 2.716234 3.718407 2.555489 1.070578 0.000000 16 H 3.451591 4.245694 3.769266 1.074357 1.816861 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): 4.5704896 3.8672748 2.4007482 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 230.8090272362 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.665612634 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001197310 0.000349973 -0.000838628 2 1 0.000595452 0.000437436 0.000191329 3 6 -0.007281346 -0.000925019 -0.001071824 4 1 -0.000406547 -0.000074732 0.000139647 5 1 -0.000401824 -0.000226812 -0.000091043 6 6 0.022283352 0.000319327 0.003899366 7 1 0.000948169 -0.000321711 -0.000184374 8 1 0.003344581 0.000441596 0.000774534 9 6 -0.001197398 0.000349963 0.000838536 10 1 -0.000595484 0.000437434 -0.000191347 11 6 0.007281413 -0.000924988 0.001071877 12 1 0.000406549 -0.000074732 -0.000139644 13 1 0.000401840 -0.000226804 0.000091047 14 6 -0.022283324 0.000319209 -0.003899330 15 1 -0.000948154 -0.000321724 0.000184383 16 1 -0.003344589 0.000441585 -0.000774528 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283352 RMS 0.004929284 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005249622 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 1.413785 -0.030263 -0.288563 2 1 0 1.861453 0.014622 -1.265753 3 6 0 0.768498 1.225663 0.220233 4 1 0 1.243459 2.112712 -0.181439 5 1 0 0.810199 1.277239 1.301484 6 6 0 1.247907 -1.196010 0.304885 7 1 0 0.810417 -1.279077 1.278587 8 1 0 1.564887 -2.118137 -0.146216 9 6 0 -1.413784 -0.030269 0.288563 10 1 0 -1.861450 0.014614 1.265755 11 6 0 -0.768503 1.225660 -0.220234 12 1 0 -1.243467 2.112708 0.181438 13 1 0 -0.810204 1.277235 -1.301485 14 6 0 -1.247904 -1.196014 -0.304886 15 1 0 -0.810415 -1.279079 -1.278588 16 1 0 -1.564878 -2.118142 0.146216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500873 2.206655 0.000000 4 H 2.152401 2.441237 1.083413 0.000000 5 H 2.145257 3.047958 1.083283 1.756357 0.000000 6 C 1.318583 2.075807 2.470121 3.344275 2.702177 7 H 2.092736 3.041710 2.719484 3.717988 2.556418 8 H 2.098168 2.426927 3.456807 4.243187 3.767488 9 C 2.885865 3.625616 2.518807 3.445897 2.771585 10 H 3.625615 4.502060 3.078373 4.017069 2.955200 11 C 2.518808 3.078375 1.598870 2.199172 2.193305 12 H 3.445898 4.017070 2.199172 2.513261 2.483959 13 H 2.771586 2.955202 2.193305 2.483960 3.066130 14 C 2.905826 3.472320 3.194706 4.143645 3.596275 15 H 2.736194 2.968620 3.318609 4.114168 3.977175 16 H 3.663428 4.275756 4.078132 5.088639 4.301657 6 7 8 9 10 6 C 0.000000 7 H 1.070697 0.000000 8 H 1.074377 1.817500 0.000000 9 C 2.905825 2.736191 3.663428 0.000000 10 H 3.472317 2.968615 4.275754 1.075790 0.000000 11 C 3.194706 3.318608 4.078132 1.500873 2.206655 12 H 4.143645 4.114168 5.088639 2.152401 2.441238 13 H 3.596274 3.977174 4.301656 2.145257 3.047958 14 C 2.569220 2.598263 2.964334 1.318583 2.075807 15 H 2.598265 3.027580 2.761946 2.092736 3.041710 16 H 2.964332 2.761942 3.143397 2.098168 2.426927 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756358 0.000000 14 C 2.470121 3.344275 2.702175 0.000000 15 H 2.719483 3.717987 2.556416 1.070697 0.000000 16 H 3.456807 4.243187 3.767486 1.074377 1.817501 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): 4.5761621 3.8100125 2.3807881 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 230.4011141994 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.668865226 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002011266 0.000435997 -0.000530091 2 1 0.000539091 0.000412534 0.000163770 3 6 -0.004243881 -0.001203591 -0.000269461 4 1 -0.000234417 -0.000068345 0.000182117 5 1 -0.000276102 -0.000254943 -0.000018831 6 6 0.019753149 0.000486614 0.003097908 7 1 0.001027073 -0.000319657 -0.000109206 8 1 0.002993553 0.000511447 0.000668914 9 6 -0.002011332 0.000435986 0.000530017 10 1 -0.000539116 0.000412533 -0.000163786 11 6 0.004243934 -0.001203569 0.000269503 12 1 0.000234420 -0.000068345 -0.000182113 13 1 0.000276113 -0.000254936 0.000018834 14 6 -0.019753129 0.000486508 -0.003097880 15 1 -0.001027060 -0.000319669 0.000109214 16 1 -0.002993561 0.000511437 -0.000668911 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753149 RMS 0.004260428 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 = 0.005697017 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 = 3.45546 # 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 1.417346 -0.029398 -0.289210 2 1 0 1.870981 0.021655 -1.263371 3 6 0 0.763418 1.223713 0.220223 4 1 0 1.240216 2.111631 -0.177815 5 1 0 0.806034 1.272424 1.301687 6 6 0 1.276281 -1.195133 0.309170 7 1 0 0.828580 -1.284398 1.277849 8 1 0 1.616613 -2.111482 -0.136605 9 6 0 -1.417346 -0.029403 0.289210 10 1 0 -1.870979 0.021648 1.263373 11 6 0 -0.763422 1.223710 -0.220223 12 1 0 -1.240224 2.111627 0.177814 13 1 0 -0.806039 1.272420 -1.301688 14 6 0 -1.276277 -1.195137 -0.309171 15 1 0 -0.828577 -1.284400 -1.277850 16 1 0 -1.616604 -2.111488 0.136604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502475 2.207417 0.000000 4 H 2.151230 2.438093 1.083591 0.000000 5 H 2.144621 3.045991 1.083400 1.755480 0.000000 6 C 1.317913 2.075362 2.474219 3.342626 2.700937 7 H 2.092210 3.041410 2.722763 3.717716 2.557033 8 H 2.097158 2.425815 3.461040 4.240054 3.765175 9 C 2.893103 3.636786 2.516106 3.444528 2.768263 10 H 3.636784 4.515163 3.077851 4.015543 2.955048 11 C 2.516106 3.077853 1.589098 2.191978 2.186727 12 H 3.444528 4.015544 2.191978 2.505803 2.480831 13 H 2.768264 2.955050 2.186728 2.480831 3.062081 14 C 2.935124 3.506611 3.208029 4.157489 3.608288 15 H 2.756195 2.998934 3.327056 4.125895 3.982878 16 H 3.704224 4.321283 4.098178 5.108328 4.321743 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818171 0.000000 9 C 2.935123 2.756193 3.704224 0.000000 10 H 3.506608 2.998930 4.321281 1.075816 0.000000 11 C 3.208029 3.327055 4.098179 1.502475 2.207417 12 H 4.157489 4.125895 5.108329 2.151230 2.438094 13 H 3.608288 3.982877 4.321742 2.144620 3.045991 14 C 2.626386 2.637617 3.039454 1.317913 2.075362 15 H 2.637619 3.045943 2.822315 2.092210 3.041410 16 H 3.039453 2.822312 3.244740 2.097158 2.425816 11 12 13 14 15 11 C 0.000000 12 H 1.083591 0.000000 13 H 1.083400 1.755480 0.000000 14 C 2.474218 3.342625 2.700936 0.000000 15 H 2.722763 3.717715 2.557030 1.070861 0.000000 16 H 3.461039 4.240054 3.765174 1.074354 1.818171 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): 4.5841179 3.7462761 2.3586689 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 229.9219017240 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.671716368 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002640427 0.000473906 -0.000287905 2 1 0.000483668 0.000379175 0.000133377 3 6 -0.002514046 -0.001350940 0.000215950 4 1 -0.000139927 -0.000060689 0.000213622 5 1 -0.000204436 -0.000268484 0.000023791 6 6 0.017445776 0.000593883 0.002408404 7 1 0.001044969 -0.000293585 -0.000057175 8 1 0.002600281 0.000526784 0.000548880 9 6 -0.002640475 0.000473894 0.000287846 10 1 -0.000483688 0.000379175 -0.000133390 11 6 0.002514087 -0.001350923 -0.000215917 12 1 0.000139929 -0.000060689 -0.000213618 13 1 0.000204444 -0.000268477 -0.000023789 14 6 -0.017445762 0.000593789 -0.002408381 15 1 -0.001044959 -0.000293596 0.000057182 16 1 -0.002600290 0.000526777 -0.000548878 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445776 RMS 0.003736531 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 = 0.006133919 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 = 3.76963 # 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 1.422255 -0.028355 -0.289595 2 1 0 1.880631 0.028991 -1.261221 3 6 0 0.759882 1.221302 0.220866 4 1 0 1.237855 2.110567 -0.173159 5 1 0 0.802291 1.266777 1.302573 6 6 0 1.304689 -1.193995 0.312970 7 1 0 0.849249 -1.289824 1.277624 8 1 0 1.667461 -2.103952 -0.128055 9 6 0 -1.422254 -0.028360 0.289596 10 1 0 -1.880629 0.028984 1.261223 11 6 0 -0.759887 1.221299 -0.220867 12 1 0 -1.237863 2.110562 0.173158 13 1 0 -0.802295 1.266773 -1.302573 14 6 0 -1.304685 -1.193999 -0.312970 15 1 0 -0.849247 -1.289826 -1.277625 16 1 0 -1.667453 -2.103959 0.128054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503646 2.207774 0.000000 4 H 2.150011 2.435159 1.083746 0.000000 5 H 2.143996 3.044334 1.083492 1.754846 0.000000 6 C 1.317431 2.074966 2.477692 3.340796 2.699466 7 H 2.091845 3.041177 2.725890 3.717316 2.557153 8 H 2.096265 2.424656 3.464500 4.236599 3.762583 9 C 2.902876 3.649297 2.515571 3.444609 2.766243 10 H 3.649296 4.528774 3.078354 4.014396 2.954978 11 C 2.515571 3.078355 1.582664 2.187246 2.182507 12 H 3.444609 4.014397 2.187246 2.499823 2.479875 13 H 2.766243 2.954980 2.182507 2.479875 3.059654 14 C 2.965717 3.541345 3.221972 4.171836 3.620048 15 H 2.779790 3.031795 3.337744 4.139868 3.990139 16 H 3.745511 4.366745 4.118001 5.127745 4.340620 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818848 0.000000 9 C 2.965716 2.779787 3.745511 0.000000 10 H 3.541343 3.031791 4.366744 1.075851 0.000000 11 C 3.221972 3.337743 4.118001 1.503645 2.207774 12 H 4.171836 4.139868 5.127745 2.150011 2.435159 13 H 3.620047 3.990138 4.340620 2.143996 3.044334 14 C 2.683400 2.679292 3.113818 1.317431 2.074966 15 H 2.679294 3.068254 2.884117 2.091845 3.041177 16 H 3.113817 2.884114 3.344734 2.096265 2.424656 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754846 0.000000 14 C 2.477692 3.340796 2.699465 0.000000 15 H 2.725889 3.717315 2.557151 1.071058 0.000000 16 H 3.464500 4.236599 3.762582 1.074304 1.818848 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): 4.5941870 3.6788079 2.3352015 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 229.3987304668 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.674227014 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.003010831 0.000500403 -0.000111267 2 1 0.000428818 0.000347125 0.000106096 3 6 -0.001604877 -0.001431237 0.000504101 4 1 -0.000098740 -0.000052981 0.000235772 5 1 -0.000172731 -0.000273607 0.000047930 6 6 0.015369468 0.000662350 0.001839294 7 1 0.001021266 -0.000257990 -0.000024291 8 1 0.002223464 0.000505981 0.000432628 9 6 -0.003010866 0.000500391 0.000111220 10 1 -0.000428834 0.000347125 -0.000106106 11 6 0.001604910 -0.001431223 -0.000504076 12 1 0.000098742 -0.000052981 -0.000235768 13 1 0.000172737 -0.000273600 -0.000047928 14 6 -0.015369458 0.000662267 -0.001839276 15 1 -0.001021257 -0.000258000 0.000024298 16 1 -0.002223471 0.000505976 -0.000432627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369468 RMS 0.003299218 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 = 0.006331949 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 = 4.08387 # 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 1.428300 -0.027125 -0.289749 2 1 0 1.890243 0.036641 -1.259329 3 6 0 0.757193 1.218449 0.222055 4 1 0 1.235794 2.109547 -0.167438 5 1 0 0.798467 1.260303 1.304031 6 6 0 1.333037 -1.192618 0.316276 7 1 0 0.871947 -1.295179 1.277790 8 1 0 1.716793 -2.095811 -0.120725 9 6 0 -1.428299 -0.027131 0.289750 10 1 0 -1.890241 0.036633 1.259331 11 6 0 -0.757197 1.218446 -0.222055 12 1 0 -1.235802 2.109542 0.167437 13 1 0 -0.798472 1.260300 -1.304032 14 6 0 -1.333033 -1.192623 -0.316276 15 1 0 -0.871944 -1.295181 -1.277791 16 1 0 -1.716785 -2.095817 0.120725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504588 2.207934 0.000000 4 H 2.148810 2.432585 1.083891 0.000000 5 H 2.143431 3.043048 1.083572 1.754335 0.000000 6 C 1.317086 2.074630 2.480669 3.338821 2.697823 7 H 2.091571 3.040994 2.728749 3.716615 2.556673 8 H 2.095532 2.423603 3.467369 4.233034 3.759888 9 C 2.914786 3.662846 2.516432 3.445549 2.764913 10 H 3.662844 4.542655 3.079210 4.013071 2.954407 11 C 2.516432 3.079212 1.578167 2.183818 2.179629 12 H 3.445549 4.013072 2.183818 2.494180 2.480183 13 H 2.764913 2.954408 2.179630 2.480183 3.058138 14 C 2.997340 3.576303 3.236064 4.186329 3.631189 15 H 2.806300 3.066557 3.349920 4.155433 3.998323 16 H 3.786758 4.411641 4.137051 5.146440 4.357781 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819511 0.000000 9 C 2.997339 2.806297 3.786758 0.000000 10 H 3.576301 3.066553 4.411640 1.075892 0.000000 11 C 3.236064 3.349919 4.137051 1.504587 2.207934 12 H 4.186329 4.155432 5.146441 2.148811 2.432586 13 H 3.631189 3.998322 4.357780 2.143431 3.043049 14 C 2.740082 2.722775 3.186758 1.317086 2.074630 15 H 2.722777 3.093890 2.946417 2.091571 3.040994 16 H 3.186757 2.946414 3.442057 2.095532 2.423604 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754335 0.000000 14 C 2.480669 3.338821 2.697822 0.000000 15 H 2.728748 3.716614 2.556671 1.071276 0.000000 16 H 3.467369 4.233034 3.759887 1.074242 1.819512 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): 4.6062883 3.6096514 2.3110409 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 228.8544188572 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.676440597 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.003137453 0.000521137 0.000012371 2 1 0.000372836 0.000318610 0.000083344 3 6 -0.001129226 -0.001469122 0.000692427 4 1 -0.000083155 -0.000046870 0.000252915 5 1 -0.000162826 -0.000275284 0.000062531 6 6 0.013512456 0.000704893 0.001378363 7 1 0.000973101 -0.000221914 -0.000004646 8 1 0.001888562 0.000468590 0.000329663 9 6 -0.003137480 0.000521126 -0.000012408 10 1 -0.000372848 0.000318610 -0.000083352 11 6 0.001129252 -0.001469111 -0.000692407 12 1 0.000083157 -0.000046871 -0.000252911 13 1 0.000162830 -0.000275279 -0.000062530 14 6 -0.013512449 0.000704822 -0.001378349 15 1 -0.000973094 -0.000221923 0.000004651 16 1 -0.001888568 0.000468586 -0.000329662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512456 RMS 0.002917828 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 = 0.006340888 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 = 4.39815 # 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 1.435216 -0.025699 -0.289703 2 1 0 1.899604 0.044636 -1.257711 3 6 0 0.754942 1.215166 0.223765 4 1 0 1.233746 2.108570 -0.160546 5 1 0 0.794217 1.252943 1.306038 6 6 0 1.361279 -1.191016 0.319100 7 1 0 0.896344 -1.300396 1.278263 8 1 0 1.764422 -2.087213 -0.114679 9 6 0 -1.435215 -0.025705 0.289703 10 1 0 -1.899602 0.044629 1.257712 11 6 0 -0.754946 1.215163 -0.223765 12 1 0 -1.233754 2.108565 0.160545 13 1 0 -0.794222 1.252939 -1.306038 14 6 0 -1.361275 -1.191021 -0.319100 15 1 0 -0.896341 -1.300399 -1.278264 16 1 0 -1.764414 -2.087219 0.114679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505380 2.207977 0.000000 4 H 2.147645 2.430424 1.084029 0.000000 5 H 2.142940 3.042153 1.083645 1.753896 0.000000 6 C 1.316841 2.074358 2.483232 3.336704 2.696023 7 H 2.091352 3.040856 2.731302 3.715516 2.555532 8 H 2.094958 2.422721 3.469769 4.229458 3.757176 9 C 2.928325 3.677017 2.518113 3.446913 2.763738 10 H 3.677016 4.556459 3.079903 4.011132 2.952798 11 C 2.518114 3.079904 1.574815 2.181071 2.177528 12 H 3.446913 4.011132 2.181071 2.488303 2.481312 13 H 2.763738 2.952800 2.177529 2.481312 3.057136 14 C 3.029720 3.611256 3.250047 4.200782 3.641453 15 H 2.835185 3.102716 3.363166 4.172246 4.007014 16 H 3.827665 4.455703 4.155093 5.164238 4.372941 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820144 0.000000 9 C 3.029719 2.835183 3.827665 0.000000 10 H 3.611254 3.102713 4.455701 1.075938 0.000000 11 C 3.250047 3.363166 4.155093 1.505380 2.207977 12 H 4.200782 4.172245 5.164239 2.147645 2.430424 13 H 3.641452 4.007012 4.372941 2.142940 3.042153 14 C 2.796355 2.767739 3.258056 1.316841 2.074358 15 H 2.767740 3.122427 3.008765 2.091351 3.040856 16 H 3.258055 3.008763 3.536281 2.094958 2.422722 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753896 0.000000 14 C 2.483232 3.336703 2.696022 0.000000 15 H 2.731302 3.715515 2.555530 1.071505 0.000000 16 H 3.469769 4.229458 3.757176 1.074177 1.820145 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): 4.6203534 3.5401987 2.2866635 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 228.3050006010 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.678391940 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.003075220 0.000532166 0.000097660 2 1 0.000315115 0.000292646 0.000064383 3 6 -0.000867346 -0.001470365 0.000832657 4 1 -0.000076434 -0.000042888 0.000267849 5 1 -0.000162781 -0.000275680 0.000072040 6 6 0.011858930 0.000727010 0.001008863 7 1 0.000913010 -0.000189248 0.000006814 8 1 0.001600472 0.000426395 0.000242492 9 6 -0.003075241 0.000532155 -0.000097689 10 1 -0.000315125 0.000292647 -0.000064390 11 6 0.000867366 -0.001470356 -0.000832642 12 1 0.000076435 -0.000042888 -0.000267846 13 1 0.000162784 -0.000275676 -0.000072039 14 6 -0.011858925 0.000726949 -0.001008852 15 1 -0.000913004 -0.000189256 -0.000006809 16 1 -0.001600477 0.000426391 -0.000242492 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858930 RMS 0.002578643 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 = 0.006285643 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 = 4.71244 # 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 1.442733 -0.024073 -0.289479 2 1 0 1.908446 0.052994 -1.256393 3 6 0 0.752901 1.211473 0.226023 4 1 0 1.231622 2.107625 -0.152327 5 1 0 0.789305 1.244605 1.308616 6 6 0 1.389391 -1.189200 0.321460 7 1 0 0.922244 -1.305466 1.278998 8 1 0 1.810352 -2.078246 -0.109943 9 6 0 -1.442732 -0.024078 0.289479 10 1 0 -1.908444 0.052986 1.256394 11 6 0 -0.752905 1.211471 -0.226023 12 1 0 -1.231629 2.107621 0.152326 13 1 0 -0.789310 1.244601 -1.308616 14 6 0 -1.389387 -1.189205 -0.321460 15 1 0 -0.922241 -1.305469 -1.278999 16 1 0 -1.810344 -2.078253 0.109943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506049 2.207921 0.000000 4 H 2.146512 2.428696 1.084163 0.000000 5 H 2.142526 3.041658 1.083712 1.753511 0.000000 6 C 1.316667 2.074146 2.485450 3.334429 2.694065 7 H 2.091171 3.040758 2.733572 3.713973 2.553705 8 H 2.094518 2.422014 3.471791 4.225901 3.754488 9 C 2.942975 3.691348 2.520202 3.448408 2.762279 10 H 3.691347 4.569764 3.080018 4.008247 2.949666 11 C 2.520202 3.080019 1.572195 2.178731 2.175920 12 H 3.448408 4.008248 2.178731 2.482019 2.483139 13 H 2.762280 2.949668 2.175920 2.483139 3.056457 14 C 3.062590 3.645937 3.263800 4.215137 3.650654 15 H 2.866047 3.139859 3.377305 4.190193 4.015970 16 H 3.868036 4.498720 4.172049 5.181111 4.385929 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074114 1.820736 0.000000 9 C 3.062589 2.866045 3.868035 0.000000 10 H 3.645935 3.139856 4.498718 1.075988 0.000000 11 C 3.263800 3.377304 4.172049 1.506049 2.207921 12 H 4.215137 4.190193 5.181111 2.146512 2.428696 13 H 3.650654 4.015969 4.385929 2.142526 3.041658 14 C 2.852184 2.814005 3.327681 1.316667 2.074146 15 H 2.814006 3.153644 3.070983 2.091171 3.040758 16 H 3.327680 3.070981 3.627366 2.094518 2.422014 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753511 0.000000 14 C 2.485449 3.334429 2.694064 0.000000 15 H 2.733572 3.713972 2.553704 1.071738 0.000000 16 H 3.471790 4.225901 3.754488 1.074114 1.820736 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): 4.6362743 3.4713906 2.2624053 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 227.7609623656 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.680111032 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002884586 0.000530305 0.000157164 2 1 0.000256503 0.000267918 0.000048349 3 6 -0.000713187 -0.001438579 0.000944672 4 1 -0.000071701 -0.000040910 0.000281101 5 1 -0.000166374 -0.000274950 0.000077887 6 6 0.010392266 0.000732427 0.000715250 7 1 0.000849009 -0.000160845 0.000013439 8 1 0.001355471 0.000384663 0.000170215 9 6 -0.002884602 0.000530295 -0.000157186 10 1 -0.000256511 0.000267919 -0.000048354 11 6 0.000713204 -0.001438571 -0.000944661 12 1 0.000071702 -0.000040910 -0.000281098 13 1 0.000166377 -0.000274946 -0.000077886 14 6 -0.010392262 0.000732377 -0.000715242 15 1 -0.000849004 -0.000160852 -0.000013436 16 1 -0.001355475 0.000384661 -0.000170215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392266 RMS 0.002275235 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 = 0.006255280 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 1.450600 -0.022252 -0.289090 2 1 0 1.916475 0.061698 -1.255411 3 6 0 0.750935 1.207404 0.228874 4 1 0 1.229426 2.106698 -0.142622 5 1 0 0.783565 1.235204 1.311801 6 6 0 1.417356 -1.187181 0.323381 7 1 0 0.949547 -1.310398 1.279986 8 1 0 1.854643 -2.068962 -0.106538 9 6 0 -1.450600 -0.022257 0.289090 10 1 0 -1.916474 0.061691 1.255412 11 6 0 -0.750939 1.207401 -0.228874 12 1 0 -1.229433 2.106694 0.142622 13 1 0 -0.783569 1.235201 -1.311801 14 6 0 -1.417353 -1.187186 -0.323381 15 1 0 -0.949543 -1.310401 -1.279986 16 1 0 -1.854635 -2.068969 0.106538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506609 2.207766 0.000000 4 H 2.145413 2.427419 1.084293 0.000000 5 H 2.142191 3.041575 1.083775 1.753180 0.000000 6 C 1.316543 2.073983 2.487386 3.331984 2.691954 7 H 2.091022 3.040697 2.735619 3.711966 2.551206 8 H 2.094182 2.421455 3.473507 4.222361 3.751854 9 C 2.958252 3.705365 2.522389 3.449835 2.760188 10 H 3.705364 4.582110 3.079206 4.004153 2.944576 11 C 2.522389 3.079207 1.570082 2.176699 2.174662 12 H 3.449835 4.004153 2.176699 2.475349 2.485686 13 H 2.760188 2.944577 2.174662 2.485686 3.056010 14 C 3.095707 3.680054 3.277273 4.229395 3.658666 15 H 2.898602 3.177628 3.392289 4.209284 4.025063 16 H 3.907705 4.540476 4.187909 5.197086 4.396626 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.074052 1.821281 0.000000 9 C 3.095706 2.898601 3.907704 0.000000 10 H 3.680053 3.177626 4.540475 1.076041 0.000000 11 C 3.277273 3.392289 4.187909 1.506609 2.207766 12 H 4.229395 4.209283 5.197086 2.145413 2.427419 13 H 3.658665 4.025062 4.396626 2.142191 3.041576 14 C 2.907555 2.861499 3.395660 1.316543 2.073983 15 H 2.861500 3.187475 3.133027 2.091022 3.040697 16 H 3.395659 3.133025 3.715393 2.094182 2.421455 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753180 0.000000 14 C 2.487386 3.331984 2.691953 0.000000 15 H 2.735619 3.711965 2.551205 1.071970 0.000000 16 H 3.473507 4.222361 3.751853 1.074052 1.821281 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): 4.6539054 3.4038816 2.2385087 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 227.2292014049 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.681624493 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-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 0.002617283 0.000515061 0.000199873 2 1 0.000198830 0.000243625 0.000034936 3 6 -0.000617160 -0.001379953 0.001032800 4 1 -0.000067200 -0.000040749 0.000291826 5 1 -0.000170400 -0.000272472 0.000080141 6 6 0.009095374 0.000725347 0.000484589 7 1 0.000785566 -0.000136225 0.000017038 8 1 0.001147730 0.000345390 0.000111081 9 6 -0.002617297 0.000515053 -0.000199889 10 1 -0.000198836 0.000243625 -0.000034939 11 6 0.000617173 -0.001379947 -0.001032791 12 1 0.000067201 -0.000040749 -0.000291824 13 1 0.000170402 -0.000272469 -0.000080141 14 6 -0.009095371 0.000725304 -0.000484582 15 1 -0.000785562 -0.000136230 -0.000017035 16 1 -0.001147733 0.000345388 -0.000111081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095374 RMS 0.002003955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006312143 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 = 5.34105 # 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 1.458598 -0.020250 -0.288542 2 1 0 1.923406 0.070706 -1.254805 3 6 0 0.748955 1.202995 0.232355 4 1 0 1.227190 2.105771 -0.131309 5 1 0 0.776883 1.224685 1.315614 6 6 0 1.445161 -1.184969 0.324890 7 1 0 0.978206 -1.315199 1.281239 8 1 0 1.897360 -2.059396 -0.104473 9 6 0 -1.458598 -0.020255 0.288542 10 1 0 -1.923405 0.070699 1.254806 11 6 0 -0.748959 1.202992 -0.232355 12 1 0 -1.227197 2.105767 0.131308 13 1 0 -0.776888 1.224681 -1.315614 14 6 0 -1.445157 -1.184974 -0.324890 15 1 0 -0.978203 -1.315203 -1.281239 16 1 0 -1.897353 -2.059403 0.104473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507069 2.207501 0.000000 4 H 2.144350 2.426613 1.084419 0.000000 5 H 2.141941 3.041913 1.083836 1.752904 0.000000 6 C 1.316454 2.073855 2.489104 3.329354 2.689713 7 H 2.090905 3.040667 2.737520 3.709491 2.548083 8 H 2.093923 2.421008 3.474980 4.218823 3.749307 9 C 2.973728 3.718621 2.524438 3.451046 2.757196 10 H 3.718621 4.593049 3.077175 3.998635 2.937165 11 C 2.524438 3.077175 1.568343 2.174944 2.173677 12 H 3.451046 3.998635 2.174944 2.468397 2.489021 13 H 2.757196 2.937166 2.173677 2.489021 3.055743 14 C 3.128849 3.713313 3.290447 4.243573 3.665402 15 H 2.932635 3.215708 3.408131 4.229558 4.034229 16 H 3.946519 4.580743 4.202682 5.212201 4.404956 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821777 0.000000 9 C 3.128848 2.932634 3.946519 0.000000 10 H 3.713311 3.215705 4.580742 1.076096 0.000000 11 C 3.290447 3.408131 4.202682 1.507069 2.207501 12 H 4.243573 4.229557 5.212201 2.144350 2.426613 13 H 3.665401 4.034228 4.404955 2.141941 3.041913 14 C 2.962457 2.910206 3.462025 1.316454 2.073855 15 H 2.910206 3.223946 3.194912 2.090905 3.040667 16 H 3.462025 3.194911 3.800461 2.093923 2.421008 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752904 0.000000 14 C 2.489104 3.329354 2.689713 0.000000 15 H 2.737520 3.709491 2.548082 1.072198 0.000000 16 H 3.474980 4.218823 3.749307 1.073993 1.821777 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): 4.6730914 3.3381368 2.2151542 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 226.7144832849 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.682956230 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.06D-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 0.002313542 0.000487559 0.000231143 2 1 0.000144326 0.000219432 0.000024313 3 6 -0.000554005 -0.001302022 0.001095361 4 1 -0.000063019 -0.000042280 0.000298749 5 1 -0.000172969 -0.000267561 0.000078500 6 6 0.007951255 0.000710083 0.000306589 7 1 0.000724702 -0.000114518 0.000018349 8 1 0.000971730 0.000309327 0.000063611 9 6 -0.002313553 0.000487552 -0.000231155 10 1 -0.000144331 0.000219432 -0.000024316 11 6 0.000554015 -0.001302017 -0.001095355 12 1 0.000063020 -0.000042279 -0.000298747 13 1 0.000172970 -0.000267558 -0.000078500 14 6 -0.007951253 0.000710048 -0.000306584 15 1 -0.000724699 -0.000114523 -0.000018347 16 1 -0.000971732 0.000309325 -0.000063612 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951255 RMS 0.001762115 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 = 0.006524216 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 = 5.65535 # 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 1.466541 -0.018089 -0.287836 2 1 0 1.928997 0.079952 -1.254600 3 6 0 0.746899 1.198283 0.236483 4 1 0 1.224940 2.104821 -0.118332 5 1 0 0.769201 1.213032 1.320047 6 6 0 1.472787 -1.182568 0.326020 7 1 0 1.008191 -1.319860 1.282778 8 1 0 1.938567 -2.049575 -0.103735 9 6 0 -1.466540 -0.018094 0.287836 10 1 0 -1.928996 0.079945 1.254600 11 6 0 -0.746903 1.198280 -0.236483 12 1 0 -1.224948 2.104816 0.118332 13 1 0 -0.769206 1.213028 -1.320047 14 6 0 -1.472783 -1.182574 -0.326020 15 1 0 -1.008188 -1.319864 -1.282778 16 1 0 -1.938560 -2.049582 0.103735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207113 0.000000 4 H 2.143326 2.426292 1.084541 0.000000 5 H 2.141781 3.042663 1.083894 1.752689 0.000000 6 C 1.316385 2.073751 2.490659 3.326530 2.687382 7 H 2.090818 3.040664 2.739352 3.706552 2.544415 8 H 2.093714 2.420633 3.476263 4.215268 3.746889 9 C 2.989040 3.730736 2.526168 3.451928 2.753120 10 H 3.730736 4.602194 3.073704 3.991539 2.927189 11 C 2.526168 3.073704 1.566889 2.173463 2.172919 12 H 3.451928 3.991539 2.173463 2.461293 2.493197 13 H 2.753120 2.927190 2.172919 2.493197 3.055616 14 C 3.161820 3.745442 3.303312 4.257676 3.670825 15 H 2.967963 3.253818 3.424842 4.251030 4.043435 16 H 3.984345 4.619306 4.216389 5.226482 4.410900 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822224 0.000000 9 C 3.161819 2.967962 3.984344 0.000000 10 H 3.745441 3.253816 4.619305 1.076155 0.000000 11 C 3.303312 3.424841 4.216389 1.507433 2.207113 12 H 4.257676 4.251030 5.226482 2.143326 2.426292 13 H 3.670824 4.043434 4.410899 2.141781 3.042664 14 C 3.016876 2.960120 3.526814 1.316385 2.073751 15 H 2.960121 3.263106 3.256683 2.090818 3.040664 16 H 3.526813 3.256682 3.882675 2.093714 2.420633 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083894 1.752689 0.000000 14 C 2.490659 3.326530 2.687382 0.000000 15 H 2.739352 3.706552 2.544414 1.072419 0.000000 16 H 3.476263 4.215268 3.746889 1.073938 1.822224 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): 4.6936929 3.2744744 2.1924748 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 226.2201685453 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.chk" B after Tr= 0.000000 0.000073 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) = -231.684127685 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.04D-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 0.002003226 0.000449453 0.000253537 2 1 0.000095139 0.000195278 0.000016806 3 6 -0.000508974 -0.001211823 0.001129086 4 1 -0.000059603 -0.000045331 0.000300654 5 1 -0.000172814 -0.000259689 0.000072792 6 6 0.006943564 0.000690234 0.000173180 7 1 0.000666943 -0.000094899 0.000017568 8 1 0.000822752 0.000276793 0.000026790 9 6 -0.002003235 0.000449448 -0.000253545 10 1 -0.000095142 0.000195279 -0.000016808 11 6 0.000508981 -0.001211818 -0.001129082 12 1 0.000059604 -0.000045331 -0.000300653 13 1 0.000172816 -0.000259687 -0.000072791 14 6 -0.006943562 0.000690205 -0.000173176 15 1 -0.000666940 -0.000094903 -0.000017566 16 1 -0.000822754 0.000276791 -0.000026791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943564 RMS 0.001547249 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 = 0.006986214 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 = 5.96965 # 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 1.474284 -0.015799 -0.286973 2 1 0 1.933087 0.089343 -1.254800 3 6 0 0.744727 1.193302 0.241239 4 1 0 1.222689 2.103814 -0.103729 5 1 0 0.760526 1.200282 1.325050 6 6 0 1.500220 -1.179979 0.326815 7 1 0 1.039455 -1.324348 1.284620 8 1 0 1.978340 -2.039517 -0.104261 9 6 0 -1.474283 -0.015805 0.286973 10 1 0 -1.933086 0.089336 1.254801 11 6 0 -0.744732 1.193300 -0.241240 12 1 0 -1.222697 2.103809 0.103729 13 1 0 -0.760530 1.200279 -1.325050 14 6 0 -1.500216 -1.179984 -0.326815 15 1 0 -1.039451 -1.324352 -1.284621 16 1 0 -1.978333 -2.039524 0.104261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206594 0.000000 4 H 2.142344 2.426462 1.084657 0.000000 5 H 2.141710 3.043799 1.083948 1.752534 0.000000 6 C 1.316329 2.073658 2.492099 3.323505 2.685007 7 H 2.090761 3.040684 2.741181 3.703159 2.540314 8 H 2.093535 2.420296 3.477397 4.211674 3.744636 9 C 3.003908 3.741429 2.527457 3.452404 2.747880 10 H 3.741428 4.609272 3.068670 3.982793 2.914563 11 C 2.527457 3.068670 1.565655 2.172255 2.172352 12 H 3.452404 3.982793 2.172255 2.454170 2.498231 13 H 2.747880 2.914564 2.172352 2.498231 3.055592 14 C 3.194458 3.776230 3.315863 4.271687 3.674953 15 H 3.004409 3.291717 3.442401 4.273652 4.052662 16 H 4.021081 4.655999 4.229065 5.239948 4.414523 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822626 0.000000 9 C 3.194457 3.004408 4.021080 0.000000 10 H 3.776229 3.291715 4.655998 1.076218 0.000000 11 C 3.315862 3.442400 4.229065 1.507709 2.206594 12 H 4.271686 4.273651 5.239948 2.142344 2.426463 13 H 3.674952 4.052662 4.414523 2.141710 3.043799 14 C 3.070805 3.011227 3.590081 1.316329 2.073658 15 H 3.011228 3.304973 3.318399 2.090761 3.040684 16 H 3.590080 3.318398 3.962165 2.093535 2.420296 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752534 0.000000 14 C 2.492099 3.323505 2.685007 0.000000 15 H 2.741181 3.703158 2.540313 1.072631 0.000000 16 H 3.477397 4.211674 3.744636 1.073887 1.822626 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): 4.7156044 3.2130776 2.1705559 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 225.7483954102 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.685157836 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707447 0.000402463 0.000267957 2 1 0.000052995 0.000171242 0.000012585 3 6 -0.000472490 -0.001115010 0.001131169 4 1 -0.000057226 -0.000049572 0.000296586 5 1 -0.000169094 -0.000248513 0.000063236 6 6 0.006056819 0.000668275 0.000077891 7 1 0.000612023 -0.000076749 0.000014788 8 1 0.000696777 0.000247875 -0.000000152 9 6 -0.001707454 0.000402459 -0.000267963 10 1 -0.000052998 0.000171243 -0.000012587 11 6 0.000472496 -0.001115005 -0.001131166 12 1 0.000057226 -0.000049571 -0.000296585 13 1 0.000169095 -0.000248511 -0.000063236 14 6 -0.006056816 0.000668251 -0.000077888 15 1 -0.000612021 -0.000076752 -0.000014787 16 1 -0.000696778 0.000247874 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056819 RMS 0.001356786 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 = 0.007809518 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 = 6.28396 # 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 1.481732 -0.013419 -0.285958 2 1 0 1.935618 0.098770 -1.255384 3 6 0 0.742422 1.188086 0.246564 4 1 0 1.220427 2.102709 -0.087647 5 1 0 0.750937 1.186530 1.330529 6 6 0 1.527452 -1.177193 0.327334 7 1 0 1.071920 -1.328607 1.286777 8 1 0 2.016784 -2.029232 -0.105927 9 6 0 -1.481732 -0.013424 0.285958 10 1 0 -1.935618 0.098763 1.255385 11 6 0 -0.742427 1.188083 -0.246564 12 1 0 -1.220435 2.102705 0.087647 13 1 0 -0.750941 1.186527 -1.330529 14 6 0 -1.527448 -1.177199 -0.327335 15 1 0 -1.071916 -1.328611 -1.286778 16 1 0 -2.016777 -2.029240 0.105927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205941 0.000000 4 H 2.141403 2.427113 1.084768 0.000000 5 H 2.141721 3.045265 1.084000 1.752436 0.000000 6 C 1.316279 2.073567 2.493460 3.320276 2.682641 7 H 2.090733 3.040718 2.743056 3.699328 2.535914 8 H 2.093370 2.419966 3.478417 4.208023 3.742580 9 C 3.018146 3.750547 2.528248 3.452429 2.741501 10 H 3.750547 4.614155 3.062065 3.972424 2.899390 11 C 2.528248 3.062065 1.564593 2.171311 2.171949 12 H 3.452429 3.972425 2.171311 2.447149 2.504084 13 H 2.741502 2.899390 2.171949 2.504084 3.055630 14 C 3.226648 3.805548 3.328099 4.285565 3.677875 15 H 3.041790 3.329214 3.460740 4.297291 4.061899 16 H 4.056682 4.690738 4.240772 5.252615 4.416001 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822984 0.000000 9 C 3.226648 3.041789 4.056682 0.000000 10 H 3.805547 3.329212 4.690737 1.076284 0.000000 11 C 3.328099 3.460740 4.240771 1.507903 2.205941 12 H 4.285564 4.297290 5.252615 2.141402 2.427114 13 H 3.677875 4.061898 4.416001 2.141721 3.045265 14 C 3.124260 3.063494 3.651925 1.316279 2.073567 15 H 3.063494 3.349510 3.380140 2.090733 3.040718 16 H 3.651925 3.380139 4.039120 2.093370 2.419966 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493460 3.320276 2.682641 0.000000 15 H 2.743056 3.699328 2.535914 1.072831 0.000000 16 H 3.478417 4.208023 3.742580 1.073840 1.822984 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): 4.7387640 3.1539921 2.1494289 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 225.2999875344 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.686063114 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 9.68D-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 0.001439748 0.000348276 0.000274598 2 1 0.000018998 0.000147464 0.000011464 3 6 -0.000438114 -0.001015729 0.001100396 4 1 -0.000055831 -0.000054451 0.000285967 5 1 -0.000161363 -0.000233893 0.000050569 6 6 0.005276342 0.000645587 0.000015254 7 1 0.000559347 -0.000059684 0.000010297 8 1 0.000590308 0.000222441 -0.000018013 9 6 -0.001439754 0.000348274 -0.000274602 10 1 -0.000019000 0.000147464 -0.000011465 11 6 0.000438118 -0.001015725 -0.001100394 12 1 0.000055831 -0.000054451 -0.000285966 13 1 0.000161364 -0.000233892 -0.000050569 14 6 -0.005276340 0.000645567 -0.000015252 15 1 -0.000559345 -0.000059687 -0.000010296 16 1 -0.000590309 0.000222439 0.000018013 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276342 RMS 0.001187944 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 = 0.009078541 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 = 6.59827 # 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 1.488842 -0.010993 -0.284803 2 1 0 1.936644 0.108105 -1.256309 3 6 0 0.739986 1.182662 0.252354 4 1 0 1.218130 2.101461 -0.070343 5 1 0 0.740593 1.171928 1.336348 6 6 0 1.554493 -1.174198 0.327653 7 1 0 1.105483 -1.332558 1.289254 8 1 0 2.054044 -2.018725 -0.108541 9 6 0 -1.488842 -0.010999 0.284803 10 1 0 -1.936643 0.108098 1.256310 11 6 0 -0.739990 1.182659 -0.252354 12 1 0 -1.218138 2.101456 0.070343 13 1 0 -0.740597 1.171925 -1.336348 14 6 0 -1.554489 -1.174203 -0.327653 15 1 0 -1.105479 -1.332562 -1.289255 16 1 0 -2.054037 -2.018732 0.108541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205160 0.000000 4 H 2.140500 2.428218 1.084872 0.000000 5 H 2.141801 3.046987 1.084047 1.752384 0.000000 6 C 1.316229 2.073469 2.494770 3.316848 2.680337 7 H 2.090730 3.040762 2.745010 3.695088 2.531366 8 H 2.093205 2.419620 3.479349 4.204300 3.740739 9 C 3.031675 3.758080 2.528547 3.452001 2.734126 10 H 3.758079 4.616883 3.054007 3.960568 2.881968 11 C 2.528547 3.054008 1.563669 2.170613 2.171685 12 H 3.452001 3.960568 2.170613 2.440327 2.510661 13 H 2.734126 2.881968 2.171685 2.510661 3.055688 14 C 3.258337 3.833370 3.340036 4.299256 3.679761 15 H 3.079930 3.366172 3.479748 4.321737 4.071147 16 H 4.091177 4.723535 4.251608 5.264510 4.415629 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823301 0.000000 9 C 3.258336 3.079929 4.091176 0.000000 10 H 3.833369 3.366171 4.723535 1.076353 0.000000 11 C 3.340036 3.479748 4.251608 1.508024 2.205159 12 H 4.299256 4.321737 5.264510 2.140500 2.428219 13 H 3.679760 4.071147 4.415629 2.141801 3.046987 14 C 3.177294 3.116876 3.712511 1.316229 2.073469 15 H 3.116877 3.396625 3.442018 2.090730 3.040762 16 H 3.712511 3.442018 4.113813 2.093205 2.419620 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494770 3.316848 2.680337 0.000000 15 H 2.745010 3.695088 2.531365 1.073017 0.000000 16 H 3.479349 4.204300 3.740738 1.073798 1.823301 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): 4.7631582 3.0971268 2.1290663 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 224.8743311510 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.686857377 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.39D-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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.33D-09. 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 0.001207067 0.000288501 0.000273549 2 1 -0.000006550 0.000124094 0.000012818 3 6 -0.000401639 -0.000916831 0.001037886 4 1 -0.000055058 -0.000059211 0.000268708 5 1 -0.000149612 -0.000215937 0.000035998 6 6 0.004588219 0.000622782 -0.000019664 7 1 0.000508384 -0.000043495 0.000004691 8 1 0.000500170 0.000200106 -0.000027829 9 6 -0.001207071 0.000288499 -0.000273552 10 1 0.000006548 0.000124094 -0.000012818 11 6 0.000401642 -0.000916828 -0.001037884 12 1 0.000055059 -0.000059211 -0.000268708 13 1 0.000149613 -0.000215936 -0.000035998 14 6 -0.004588217 0.000622765 0.000019666 15 1 -0.000508383 -0.000043497 -0.000004691 16 1 -0.000500170 0.000200104 0.000027829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588219 RMS 0.001037830 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 = 0.010817338 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 = 6.91259 # 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 1.495617 -0.008578 -0.283530 2 1 0 1.936306 0.117201 -1.257521 3 6 0 0.737442 1.177053 0.258470 4 1 0 1.215764 2.100018 -0.052173 5 1 0 0.729721 1.156677 1.342338 6 6 0 1.581378 -1.170971 0.327867 7 1 0 1.140031 -1.336094 1.292065 8 1 0 2.090308 -2.007992 -0.111848 9 6 0 -1.495617 -0.008583 0.283530 10 1 0 -1.936306 0.117194 1.257522 11 6 0 -0.737447 1.177051 -0.258470 12 1 0 -1.215771 2.100014 0.052173 13 1 0 -0.729726 1.156675 -1.342339 14 6 0 -1.581375 -1.170977 -0.327867 15 1 0 -1.140027 -1.336098 -1.292065 16 1 0 -2.090301 -2.008000 0.111848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204266 0.000000 4 H 2.139631 2.429735 1.084968 0.000000 5 H 2.141930 3.048874 1.084088 1.752368 0.000000 6 C 1.316176 2.073359 2.496050 3.313228 2.678138 7 H 2.090752 3.040808 2.747055 3.690472 2.526815 8 H 2.093034 2.419242 3.480215 4.200493 3.739116 9 C 3.044509 3.764141 2.528421 3.451156 2.725993 10 H 3.764141 4.617637 3.044723 3.947460 2.862765 11 C 2.528421 3.044723 1.562857 2.170128 2.171539 12 H 3.451156 3.947460 2.170128 2.433773 2.517807 13 H 2.725993 2.862765 2.171539 2.517807 3.055728 14 C 3.289531 3.859759 3.351708 4.312702 3.680859 15 H 3.118665 3.402513 3.499283 4.346720 4.080438 16 H 4.124660 4.754495 4.261713 5.275678 4.413821 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823580 0.000000 9 C 3.289530 3.118664 4.124660 0.000000 10 H 3.859758 3.402512 4.754494 1.076423 0.000000 11 C 3.351708 3.499282 4.261712 1.508082 2.204266 12 H 4.312702 4.346720 5.275678 2.139631 2.429735 13 H 3.680859 4.080437 4.413821 2.141930 3.048874 14 C 3.230014 3.171355 3.772070 1.316176 2.073359 15 H 3.171355 3.446214 3.504200 2.090752 3.040808 16 H 3.772070 3.504199 4.186590 2.093034 2.419242 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496050 3.313227 2.678137 0.000000 15 H 2.747055 3.690472 2.526815 1.073188 0.000000 16 H 3.480215 4.200493 3.739116 1.073761 1.823580 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): 4.7888205 3.0422692 2.1093856 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 224.4694105720 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.687552080 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010605 0.000224732 0.000265050 2 1 -0.000024065 0.000101277 0.000015734 3 6 -0.000360921 -0.000820121 0.000947230 4 1 -0.000054313 -0.000063038 0.000245310 5 1 -0.000134259 -0.000195074 0.000021036 6 6 0.003979377 0.000600024 -0.000031574 7 1 0.000458730 -0.000028099 -0.000001248 8 1 0.000423613 0.000180305 -0.000030883 9 6 -0.001010609 0.000224731 -0.000265052 10 1 0.000024063 0.000101277 -0.000015734 11 6 0.000360924 -0.000820118 -0.000947228 12 1 0.000054313 -0.000063037 -0.000245310 13 1 0.000134260 -0.000195073 -0.000021036 14 6 -0.003979376 0.000600010 0.000031575 15 1 -0.000458728 -0.000028101 0.000001248 16 1 -0.000423613 0.000180304 0.000030883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979377 RMS 0.000903638 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 = 0.012979920 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 = 7.22691 # 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 1.502095 -0.006234 -0.282171 2 1 0 1.934803 0.125890 -1.258975 3 6 0 0.734834 1.171281 0.264740 4 1 0 1.213295 2.098335 -0.033574 5 1 0 0.718605 1.141017 1.348319 6 6 0 1.608164 -1.167485 0.328092 7 1 0 1.175459 -1.339083 1.295245 8 1 0 2.125792 -1.997030 -0.115538 9 6 0 -1.502095 -0.006239 0.282171 10 1 0 -1.934803 0.125883 1.258975 11 6 0 -0.734838 1.171278 -0.264740 12 1 0 -1.213302 2.098330 0.033574 13 1 0 -0.718609 1.141014 -1.348319 14 6 0 -1.608160 -1.167491 -0.328092 15 1 0 -1.175455 -1.339087 -1.295245 16 1 0 -2.125785 -1.997038 0.115538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203287 0.000000 4 H 2.138789 2.431608 1.085056 0.000000 5 H 2.142088 3.050836 1.084123 1.752371 0.000000 6 C 1.316121 2.073233 2.497307 3.309427 2.676072 7 H 2.090794 3.040854 2.749185 3.685517 2.522386 8 H 2.092853 2.418826 3.481030 4.196592 3.737699 9 C 3.056738 3.768934 2.527985 3.449967 2.717421 10 H 3.768933 4.616701 3.034522 3.933417 2.842367 11 C 2.527985 3.034522 1.562141 2.169814 2.171490 12 H 3.449967 3.933417 2.169814 2.427526 2.525325 13 H 2.717421 2.842367 2.171490 2.525325 3.055722 14 C 3.320289 3.884839 3.363172 4.325849 3.681493 15 H 3.157862 3.438195 3.519191 4.371934 4.089842 16 H 4.157281 4.783773 4.271258 5.286186 4.411087 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823824 0.000000 9 C 3.320288 3.157861 4.157281 0.000000 10 H 3.884838 3.438193 4.783772 1.076494 0.000000 11 C 3.363171 3.519190 4.271258 1.508092 2.203287 12 H 4.325848 4.371934 5.286186 2.138789 2.431608 13 H 3.681493 4.089841 4.411087 2.142088 3.050836 14 C 3.282579 3.226950 3.830890 1.316121 2.073233 15 H 3.226950 3.498205 3.566908 2.090794 3.040854 16 H 3.830890 3.566907 4.257852 2.092853 2.418826 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497307 3.309426 2.676072 0.000000 15 H 2.749185 3.685517 2.522385 1.073343 0.000000 16 H 3.481030 4.196592 3.737699 1.073727 1.823824 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): 4.8158241 2.9891210 2.0902617 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 224.0820915524 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.688156670 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.42D-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= 1.58D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.42D-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 0.000847273 0.000158460 0.000249723 2 1 -0.000034720 0.000079130 0.000019193 3 6 -0.000315478 -0.000726699 0.000834450 4 1 -0.000052949 -0.000065164 0.000216866 5 1 -0.000116141 -0.000172017 0.000007226 6 6 0.003437932 0.000577372 -0.000025147 7 1 0.000410370 -0.000013445 -0.000006709 8 1 0.000358140 0.000162370 -0.000028704 9 6 -0.000847276 0.000158459 -0.000249724 10 1 0.000034719 0.000079130 -0.000019193 11 6 0.000315480 -0.000726696 -0.000834449 12 1 0.000052949 -0.000065164 -0.000216866 13 1 0.000116141 -0.000172017 -0.000007226 14 6 -0.003437931 0.000577360 0.000025148 15 1 -0.000410369 -0.000013447 0.000006709 16 1 -0.000358140 0.000162369 0.000028704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437932 RMS 0.000782937 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 = 0.015491260 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 = 7.54125 # 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 1.508332 -0.004035 -0.280770 2 1 0 1.932329 0.133971 -1.260653 3 6 0 0.732219 1.165363 0.270977 4 1 0 1.210703 2.096369 -0.015034 5 1 0 0.707565 1.125211 1.354104 6 6 0 1.634925 -1.163702 0.328467 7 1 0 1.211700 -1.341349 1.298872 8 1 0 2.160710 -1.985841 -0.119264 9 6 0 -1.508331 -0.004041 0.280771 10 1 0 -1.932329 0.133964 1.260653 11 6 0 -0.732223 1.165361 -0.270977 12 1 0 -1.210710 2.096365 0.015034 13 1 0 -0.707569 1.125209 -1.354104 14 6 0 -1.634921 -1.163708 -0.328467 15 1 0 -1.211696 -1.341353 -1.298873 16 1 0 -2.160703 -1.985849 0.119264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202254 0.000000 4 H 2.137965 2.433786 1.085136 0.000000 5 H 2.142251 3.052795 1.084151 1.752380 0.000000 6 C 1.316064 2.073091 2.498545 3.305453 2.674145 7 H 2.090854 3.040895 2.751378 3.680252 2.518159 8 H 2.092663 2.418373 3.481805 4.192591 3.736455 9 C 3.068482 3.772688 2.527383 3.448531 2.708773 10 H 3.772688 4.614386 3.023749 3.918808 2.821408 11 C 2.527383 3.023749 1.561507 2.169618 2.171518 12 H 3.448531 3.918808 2.169618 2.421599 2.532987 13 H 2.708773 2.821408 2.171518 2.532987 3.055649 14 C 3.350694 3.908735 3.374501 4.338654 3.682042 15 H 3.197421 3.473173 3.539331 4.397066 4.099486 16 H 4.189204 4.811519 4.280438 5.296122 4.408002 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.350694 3.197421 4.189203 0.000000 10 H 3.908735 3.473172 4.811518 1.076563 0.000000 11 C 3.374501 3.539330 4.280438 1.508068 2.202254 12 H 4.338653 4.397066 5.296122 2.137965 2.433787 13 H 3.682042 4.099486 4.408002 2.142251 3.052795 14 C 3.335185 3.283754 3.889278 1.316064 2.073091 15 H 3.283755 3.552623 3.630422 2.090854 3.040895 16 H 3.889278 3.630421 4.327991 2.092663 2.418373 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498545 3.305453 2.674145 0.000000 15 H 2.751378 3.680252 2.518159 1.073482 0.000000 16 H 3.481805 4.192591 3.736454 1.073697 1.824034 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): 4.8442671 2.9373505 2.0715521 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 223.7086460539 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.688679137 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.44D-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= 1.53D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.35D-09. 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 0.000711098 0.000091015 0.000228625 2 1 -0.000040231 0.000057726 0.000022376 3 6 -0.000266323 -0.000637176 0.000707332 4 1 -0.000050396 -0.000065032 0.000184965 5 1 -0.000096401 -0.000147702 -0.000004112 6 6 0.002953630 0.000555019 -0.000005075 7 1 0.000363674 0.000000531 -0.000011130 8 1 0.000301635 0.000145624 -0.000022952 9 6 -0.000711101 0.000091014 -0.000228627 10 1 0.000040230 0.000057727 -0.000022376 11 6 0.000266324 -0.000637173 -0.000707332 12 1 0.000050396 -0.000065032 -0.000184965 13 1 0.000096402 -0.000147702 0.000004112 14 6 -0.002953630 0.000555008 0.000005076 15 1 -0.000363673 0.000000530 0.000011130 16 1 -0.000301636 0.000145623 0.000022952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953630 RMS 0.000673860 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 = 0.018290864 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 = 7.85558 # 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 1.514367 -0.002067 -0.279386 2 1 0 1.929009 0.141188 -1.262587 3 6 0 0.729667 1.159324 0.276985 4 1 0 1.207991 2.094087 0.002927 5 1 0 0.696946 1.109544 1.359521 6 6 0 1.661739 -1.159576 0.329156 7 1 0 1.248744 -1.342664 1.303090 8 1 0 2.195239 -1.974443 -0.122656 9 6 0 -1.514367 -0.002073 0.279386 10 1 0 -1.929009 0.141181 1.262587 11 6 0 -0.729672 1.159322 -0.276985 12 1 0 -1.207998 2.094083 -0.002927 13 1 0 -0.696950 1.109541 -1.359521 14 6 0 -1.661735 -1.159582 -0.329156 15 1 0 -1.248739 -1.342669 -1.303091 16 1 0 -2.195232 -1.974451 0.122656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201205 0.000000 4 H 2.137155 2.436228 1.085211 0.000000 5 H 2.142399 3.054692 1.084174 1.752381 0.000000 6 C 1.316005 2.072937 2.499756 3.301309 2.672337 7 H 2.090930 3.040934 2.753594 3.674690 2.514158 8 H 2.092467 2.417895 3.482544 4.188480 3.735332 9 C 3.079847 3.775585 2.526765 3.446962 2.700423 10 H 3.775585 4.610944 3.012738 3.904018 2.800493 11 C 2.526765 3.012738 1.560946 2.169487 2.171604 12 H 3.446962 3.904018 2.169487 2.415996 2.540550 13 H 2.700423 2.800493 2.171604 2.540550 3.055508 14 C 3.380819 3.931505 3.385785 4.351088 3.682925 15 H 3.237274 3.507357 3.559593 4.421820 4.109566 16 H 4.220553 4.837787 4.289453 5.305588 4.405173 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824212 0.000000 9 C 3.380819 3.237273 4.220552 0.000000 10 H 3.931505 3.507356 4.837787 1.076631 0.000000 11 C 3.385785 3.559592 4.289452 1.508023 2.201205 12 H 4.351088 4.421820 5.305588 2.137155 2.436228 13 H 3.682925 4.109566 4.405173 2.142399 3.054692 14 C 3.388045 3.341950 3.947517 1.316005 2.072937 15 H 3.341951 3.609654 3.695072 2.090930 3.040934 16 H 3.947517 3.695071 4.397320 2.092467 2.417895 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499756 3.301309 2.672337 0.000000 15 H 2.753594 3.674690 2.514158 1.073608 0.000000 16 H 3.482544 4.188480 3.735332 1.073669 1.824212 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): 4.8742496 2.8866540 2.0531262 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 223.3454358962 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.689126633 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.18D-09. 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 0.000595045 0.000023479 0.000203316 2 1 -0.000042581 0.000037068 0.000024932 3 6 -0.000215522 -0.000551887 0.000574523 4 1 -0.000046284 -0.000062368 0.000151482 5 1 -0.000076339 -0.000123145 -0.000012071 6 6 0.002518277 0.000533475 0.000023917 7 1 0.000319342 0.000013934 -0.000014401 8 1 0.000252434 0.000129449 -0.000015302 9 6 -0.000595047 0.000023479 -0.000203317 10 1 0.000042580 0.000037068 -0.000024932 11 6 0.000215524 -0.000551885 -0.000574522 12 1 0.000046284 -0.000062367 -0.000151482 13 1 0.000076340 -0.000123145 0.000012071 14 6 -0.002518277 0.000533465 -0.000023917 15 1 -0.000319341 0.000013932 0.000014401 16 1 -0.000252434 0.000129448 0.000015302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518277 RMS 0.000575216 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 = 0.021396918 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 = 8.16990 # 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 1.520204 -0.000436 -0.278089 2 1 0 1.924835 0.147211 -1.264877 3 6 0 0.727258 1.153197 0.282565 4 1 0 1.205197 2.091465 0.019771 5 1 0 0.687102 1.094316 1.364412 6 6 0 1.688670 -1.155053 0.330350 7 1 0 1.286655 -1.342729 1.308123 8 1 0 2.229479 -1.962882 -0.125329 9 6 0 -1.520204 -0.000442 0.278089 10 1 0 -1.924835 0.147204 1.264877 11 6 0 -0.727262 1.153195 -0.282565 12 1 0 -1.205205 2.091461 -0.019771 13 1 0 -0.687106 1.094314 -1.364412 14 6 0 -1.688666 -1.155059 -0.330350 15 1 0 -1.286651 -1.342733 -1.308123 16 1 0 -2.229472 -1.962890 0.125329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200176 0.000000 4 H 2.136352 2.438918 1.085280 0.000000 5 H 2.142511 3.056493 1.084191 1.752366 0.000000 6 C 1.315948 2.072779 2.500923 3.296981 2.670596 7 H 2.091020 3.040973 2.755783 3.668811 2.510343 8 H 2.092272 2.417410 3.483245 4.184249 3.734263 9 C 3.090860 3.777676 2.526260 3.445376 2.692730 10 H 3.777676 4.606474 3.001758 3.889414 2.780134 11 C 2.526260 3.001758 1.560449 2.169368 2.171733 12 H 3.445376 3.889414 2.169368 2.410726 2.547761 13 H 2.692730 2.780134 2.171733 2.547761 3.055311 14 C 3.410680 3.953054 3.397117 4.363135 3.684587 15 H 3.277372 3.540543 3.579914 4.445934 4.120358 16 H 4.251358 4.862454 4.298485 5.314687 4.403208 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824360 0.000000 9 C 3.410679 3.277371 4.251358 0.000000 10 H 3.953053 3.540542 4.862454 1.076696 0.000000 11 C 3.397116 3.579914 4.298485 1.507968 2.200176 12 H 4.363135 4.445933 5.314687 2.136352 2.438918 13 H 3.684587 4.120358 4.403208 2.142511 3.056493 14 C 3.441356 3.401816 4.005805 1.315948 2.072779 15 H 3.401816 3.669692 3.761217 2.091020 3.040973 16 H 4.005805 3.761216 4.465990 2.092272 2.417410 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500923 3.296981 2.670596 0.000000 15 H 2.755783 3.668811 2.510343 1.073721 0.000000 16 H 3.483245 4.184249 3.734263 1.073642 1.824360 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): 4.9058442 2.8368171 2.0348962 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 222.9896296531 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.689506006 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.46D-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= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.89D-09. 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 0.000492787 -0.000043484 0.000175903 2 1 -0.000043674 0.000017092 0.000027161 3 6 -0.000165776 -0.000471121 0.000444357 4 1 -0.000040496 -0.000057165 0.000118297 5 1 -0.000057227 -0.000099304 -0.000016237 6 6 0.002125994 0.000513639 0.000057195 7 1 0.000278300 0.000026953 -0.000017121 8 1 0.000209375 0.000113394 -0.000007284 9 6 -0.000492789 -0.000043484 -0.000175903 10 1 0.000043674 0.000017092 -0.000027161 11 6 0.000165777 -0.000471119 -0.000444357 12 1 0.000040497 -0.000057165 -0.000118297 13 1 0.000057227 -0.000099304 0.000016237 14 6 -0.002125994 0.000513631 -0.000057195 15 1 -0.000278300 0.000026952 0.000017121 16 1 -0.000209376 0.000113393 0.000007284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125994 RMS 0.000486482 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 = 0.025011643 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 = 8.48421 # 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 1.525779 0.000726 -0.276964 2 1 0 1.919611 0.151611 -1.267692 3 6 0 0.725072 1.147035 0.287522 4 1 0 1.202403 2.088490 0.034942 5 1 0 0.678389 1.079862 1.368638 6 6 0 1.715754 -1.150067 0.332266 7 1 0 1.325581 -1.341158 1.314281 8 1 0 2.263409 -1.951247 -0.126898 9 6 0 -1.525779 0.000721 0.276964 10 1 0 -1.919612 0.151604 1.267692 11 6 0 -0.725076 1.147032 -0.287522 12 1 0 -1.202411 2.088486 -0.034942 13 1 0 -0.678393 1.079860 -1.368638 14 6 0 -1.715750 -1.150073 -0.332266 15 1 0 -1.325577 -1.341163 -1.314281 16 1 0 -2.263402 -1.951255 0.126898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199200 0.000000 4 H 2.135560 2.441873 1.085348 0.000000 5 H 2.142571 3.058189 1.084207 1.752332 0.000000 6 C 1.315894 2.072629 2.502025 3.292443 2.668853 7 H 2.091123 3.041023 2.757889 3.662563 2.506622 8 H 2.092085 2.416944 3.483902 4.179881 3.733168 9 C 3.101426 3.778815 2.525961 3.443884 2.686011 10 H 3.778815 4.600848 2.990981 3.875329 2.760699 11 C 2.525961 2.990981 1.560002 2.169217 2.171887 12 H 3.443884 3.875329 2.169217 2.405829 2.554362 13 H 2.686011 2.760699 2.171887 2.554362 3.055084 14 C 3.440190 3.973066 3.408585 4.374786 3.687491 15 H 3.317668 3.572365 3.600286 4.469185 4.132227 16 H 4.281498 4.885134 4.307688 5.323515 4.402695 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.440189 3.317668 4.281498 0.000000 10 H 3.973066 3.572364 4.885133 1.076760 0.000000 11 C 3.408585 3.600286 4.307688 1.507912 2.199200 12 H 4.374786 4.469184 5.323515 2.135560 2.441873 13 H 3.687490 4.132227 4.402695 2.142571 3.058189 14 C 3.495256 3.463716 4.064205 1.315894 2.072629 15 H 3.463716 3.733361 3.829217 2.091123 3.041023 16 H 4.064205 3.829217 4.533920 2.092085 2.416944 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084207 1.752332 0.000000 14 C 2.502025 3.292443 2.668853 0.000000 15 H 2.757889 3.662563 2.506622 1.073827 0.000000 16 H 3.483902 4.179881 3.733168 1.073615 1.824480 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): 4.9390575 2.7877686 2.0168438 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 222.6398466178 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.689824230 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= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.47D-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 0.000400301 -0.000109618 0.000148801 2 1 -0.000045053 -0.000002381 0.000030223 3 6 -0.000119763 -0.000395284 0.000323870 4 1 -0.000033202 -0.000049674 0.000087057 5 1 -0.000040122 -0.000076973 -0.000016708 6 6 0.001773220 0.000496906 0.000090411 7 1 0.000241540 0.000039887 -0.000020716 8 1 0.000171863 0.000097140 -0.000000158 9 6 -0.000400301 -0.000109618 -0.000148801 10 1 0.000045053 -0.000002381 -0.000030223 11 6 0.000119764 -0.000395282 -0.000323869 12 1 0.000033202 -0.000049674 -0.000087057 13 1 0.000040122 -0.000076973 0.000016708 14 6 -0.001773221 0.000496899 -0.000090411 15 1 -0.000241539 0.000039886 0.000020716 16 1 -0.000171863 0.000097140 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773221 RMS 0.000407764 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 = 0.029732731 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 = 8.79847 # 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 1.530944 0.001257 -0.276100 2 1 0 1.912939 0.153840 -1.271264 3 6 0 0.723195 1.140918 0.291659 4 1 0 1.199737 2.085162 0.047858 5 1 0 0.671162 1.066568 1.372076 6 6 0 1.742963 -1.144553 0.335142 7 1 0 1.365728 -1.337480 1.321953 8 1 0 2.296859 -1.939679 -0.126985 9 6 0 -1.530944 0.001252 0.276100 10 1 0 -1.912939 0.153833 1.271264 11 6 0 -0.723200 1.140915 -0.291659 12 1 0 -1.199744 2.085158 -0.047858 13 1 0 -0.671166 1.066565 -1.372076 14 6 0 -1.742959 -1.144559 -0.335142 15 1 0 -1.365723 -1.337485 -1.321953 16 1 0 -2.296852 -1.939687 0.126985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198304 0.000000 4 H 2.134785 2.445147 1.085416 0.000000 5 H 2.142568 3.059792 1.084222 1.752278 0.000000 6 C 1.315846 2.072499 2.503037 3.287657 2.667029 7 H 2.091241 3.041093 2.759856 3.655865 2.502874 8 H 2.091912 2.416524 3.484502 4.175356 3.731969 9 C 3.111284 3.778618 2.525911 3.442586 2.680547 10 H 3.778618 4.593669 2.980465 3.862060 2.742413 11 C 2.525911 2.980465 1.559589 2.168999 2.172046 12 H 3.442586 3.862060 2.168999 2.401389 2.560084 13 H 2.680547 2.742413 2.172046 2.560084 3.054867 14 C 3.469124 3.990959 3.420263 4.386028 3.692107 15 H 3.358083 3.602256 3.620746 4.491378 4.145619 16 H 4.310658 4.905130 4.317167 5.332148 4.404194 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.469124 3.358083 4.310658 0.000000 10 H 3.990958 3.602255 4.905129 1.076825 0.000000 11 C 3.420263 3.620746 4.317167 1.507858 2.198304 12 H 4.386028 4.491378 5.332148 2.134785 2.445148 13 H 3.692107 4.145619 4.404194 2.142568 3.059792 14 C 3.549778 3.528047 4.122580 1.315846 2.072499 15 H 3.528047 3.801455 3.899371 2.091241 3.041093 16 H 4.122580 3.899371 4.600726 2.091912 2.416524 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503037 3.287657 2.667029 0.000000 15 H 2.759856 3.655865 2.502874 1.073928 0.000000 16 H 3.484502 4.175356 3.731969 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737852 2.7396241 1.9990396 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 222.2966218893 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690088680 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-09. 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 0.000316741 -0.000174932 0.000124400 2 1 -0.000047737 -0.000021607 0.000036238 3 6 -0.000079706 -0.000325048 0.000218070 4 1 -0.000024855 -0.000040384 0.000059021 5 1 -0.000025731 -0.000056758 -0.000014090 6 6 0.001458463 0.000484991 0.000119854 7 1 0.000210007 0.000053160 -0.000027597 8 1 0.000139764 0.000080582 0.000005272 9 6 -0.000316742 -0.000174932 -0.000124400 10 1 0.000047737 -0.000021607 -0.000036237 11 6 0.000079707 -0.000325047 -0.000218070 12 1 0.000024855 -0.000040384 -0.000059021 13 1 0.000025731 -0.000056758 0.000014090 14 6 -0.001458464 0.000484985 -0.000119854 15 1 -0.000210007 0.000053159 0.000027596 16 1 -0.000139764 0.000080581 -0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458464 RMS 0.000339747 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 = 0.036952136 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 = 9.11268 # 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 1.535474 0.000969 -0.275587 2 1 0 1.904258 0.153249 -1.275840 3 6 0 0.721712 1.134965 0.294783 4 1 0 1.197368 2.081497 0.057906 5 1 0 0.665771 1.054885 1.374614 6 6 0 1.770181 -1.138453 0.339212 7 1 0 1.407285 -1.331160 1.331539 8 1 0 2.329484 -1.928383 -0.125240 9 6 0 -1.535474 0.000963 0.275587 10 1 0 -1.904258 0.153242 1.275840 11 6 0 -0.721716 1.134963 -0.294783 12 1 0 -1.197376 2.081493 -0.057906 13 1 0 -0.665775 1.054883 -1.374614 14 6 0 -1.770177 -1.138459 -0.339212 15 1 0 -1.407280 -1.331165 -1.331539 16 1 0 -2.329477 -1.928392 0.125240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197507 0.000000 4 H 2.134041 2.448819 1.085487 0.000000 5 H 2.142495 3.061324 1.084240 1.752212 0.000000 6 C 1.315806 2.072405 2.503935 3.282579 2.665053 7 H 2.091376 3.041197 2.761639 3.648621 2.498982 8 H 2.091759 2.416173 3.485033 4.170656 3.730602 9 C 3.120018 3.776489 2.526107 3.441575 2.676582 10 H 3.776489 4.584307 2.970180 3.849885 2.725393 11 C 2.526107 2.970181 1.559189 2.168687 2.172192 12 H 3.441575 3.849885 2.168687 2.397543 2.564636 13 H 2.676582 2.725393 2.172192 2.564636 3.054713 14 C 3.497095 4.005902 3.432188 4.396834 3.698892 15 H 3.398443 3.629445 3.641336 4.512318 4.161014 16 H 4.338311 4.921459 4.326968 5.340635 4.408218 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.497095 3.398443 4.338310 0.000000 10 H 4.005902 3.629445 4.921459 1.076892 0.000000 11 C 3.432188 3.641336 4.326968 1.507806 2.197507 12 H 4.396834 4.512318 5.340635 2.134041 2.448819 13 H 3.698892 4.161014 4.408218 2.142495 3.061324 14 C 3.604773 3.595108 4.180548 1.315806 2.072405 15 H 3.595108 3.874759 3.971804 2.091376 3.041197 16 H 4.180548 3.971804 4.665689 2.091759 2.416173 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503935 3.282579 2.665053 0.000000 15 H 2.761639 3.648621 2.498982 1.074031 0.000000 16 H 3.485033 4.170656 3.730602 1.073557 1.824645 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): 5.0097651 2.6927140 1.9816513 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 221.9626150081 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690307256 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-09. 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 0.000244214 -0.000239028 0.000104535 2 1 -0.000052290 -0.000040816 0.000048177 3 6 -0.000046997 -0.000261325 0.000129859 4 1 -0.000016256 -0.000030164 0.000035073 5 1 -0.000014332 -0.000039123 -0.000009584 6 6 0.001181842 0.000479320 0.000142861 7 1 0.000184531 0.000067229 -0.000040972 8 1 0.000113122 0.000063908 0.000008814 9 6 -0.000244213 -0.000239028 -0.000104535 10 1 0.000052290 -0.000040815 -0.000048177 11 6 0.000046998 -0.000261324 -0.000129859 12 1 0.000016256 -0.000030164 -0.000035073 13 1 0.000014332 -0.000039123 0.000009584 14 6 -0.001181843 0.000479315 -0.000142861 15 1 -0.000184531 0.000067228 0.000040972 16 1 -0.000113122 0.000063908 -0.000008814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181843 RMS 0.000283588 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 = 0.049314947 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 = 9.42681 # 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 1.539096 -0.000330 -0.275490 2 1 0 1.892979 0.149183 -1.281606 3 6 0 0.720697 1.129329 0.296721 4 1 0 1.195490 2.077535 0.064499 5 1 0 0.662525 1.045307 1.376161 6 6 0 1.797174 -1.131738 0.344654 7 1 0 1.450305 -1.321695 1.343341 8 1 0 2.360781 -1.917618 -0.121392 9 6 0 -1.539096 -0.000336 0.275490 10 1 0 -1.892979 0.149176 1.281606 11 6 0 -0.720701 1.129326 -0.296721 12 1 0 -1.195497 2.077531 -0.064499 13 1 0 -0.662528 1.045305 -1.376161 14 6 0 -1.797170 -1.131744 -0.344654 15 1 0 -1.450300 -1.321700 -1.343341 16 1 0 -2.360774 -1.917627 0.121392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196827 0.000000 4 H 2.133350 2.452964 1.085565 0.000000 5 H 2.142355 3.062806 1.084267 1.752143 0.000000 6 C 1.315775 2.072356 2.504700 3.277185 2.662885 7 H 2.091530 3.041346 2.763197 3.640760 2.494869 8 H 2.091627 2.415907 3.485482 4.165779 3.729030 9 C 3.127114 3.771742 2.526510 3.440934 2.674319 10 H 3.771742 4.572038 2.960067 3.839083 2.709722 11 C 2.526510 2.960067 1.558781 2.168263 2.172304 12 H 3.440934 3.839083 2.168263 2.394464 2.567729 13 H 2.674319 2.709722 2.172304 2.567729 3.054676 14 C 3.523570 4.016945 3.444338 4.407141 3.708215 15 H 3.438431 3.653056 3.662044 4.531778 4.178808 16 H 4.363774 4.933003 4.337066 5.348978 4.415174 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.523570 3.438431 4.363774 0.000000 10 H 4.016945 3.653056 4.933003 1.076967 0.000000 11 C 3.444338 3.662044 4.337066 1.507758 2.196827 12 H 4.407141 4.531778 5.348978 2.133350 2.452964 13 H 3.708214 4.178808 4.415174 2.142355 3.062806 14 C 3.659843 3.664901 4.237452 1.315775 2.072356 15 H 3.664901 3.953702 4.046309 2.091530 3.041346 16 H 4.237452 4.046309 4.727793 2.091627 2.415907 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277185 2.662885 0.000000 15 H 2.763197 3.640760 2.494869 1.074140 0.000000 16 H 3.485482 4.165779 3.729030 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465532 2.6475740 1.9649296 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 221.6424006299 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690488299 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 4.49D-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= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-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 0.000186189 -0.000300211 0.000089967 2 1 -0.000058835 -0.000059882 0.000069140 3 6 -0.000022064 -0.000204993 0.000060345 4 1 -0.000008570 -0.000020465 0.000015841 5 1 -0.000005753 -0.000024447 -0.000005120 6 6 0.000944474 0.000479974 0.000158228 7 1 0.000165593 0.000082219 -0.000064053 8 1 0.000091787 0.000047808 0.000011040 9 6 -0.000186188 -0.000300210 -0.000089967 10 1 0.000058835 -0.000059882 -0.000069139 11 6 0.000022065 -0.000204993 -0.000060345 12 1 0.000008570 -0.000020465 -0.000015841 13 1 0.000005753 -0.000024447 0.000005120 14 6 -0.000944476 0.000479970 -0.000158228 15 1 -0.000165593 0.000082218 0.000064052 16 1 -0.000091787 0.000047807 -0.000011040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944476 RMS 0.000240557 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 = 0.070599433 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 = 9.74086 # 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 1.541570 -0.002776 -0.275823 2 1 0 1.878700 0.141168 -1.288570 3 6 0 0.720195 1.124163 0.297368 4 1 0 1.194264 2.073339 0.067224 5 1 0 0.661601 1.038255 1.376675 6 6 0 1.823608 -1.124431 0.351514 7 1 0 1.494588 -1.308768 1.357392 8 1 0 2.390195 -1.907647 -0.115339 9 6 0 -1.541570 -0.002782 0.275823 10 1 0 -1.878701 0.141161 1.288570 11 6 0 -0.720199 1.124161 -0.297368 12 1 0 -1.194271 2.073334 -0.067224 13 1 0 -0.661605 1.038252 -1.376675 14 6 0 -1.823604 -1.124438 -0.351514 15 1 0 -1.494583 -1.308773 -1.357392 16 1 0 -2.390188 -1.907655 0.115339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196273 0.000000 4 H 2.132735 2.457624 1.085653 0.000000 5 H 2.142158 3.064249 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505320 3.271487 2.660531 7 H 2.091701 3.041540 2.764505 3.632268 2.490532 8 H 2.091519 2.415727 3.485843 4.160748 3.727261 9 C 3.132102 3.763814 2.527063 3.440723 2.673872 10 H 3.763814 4.556282 2.950090 3.829896 2.695491 11 C 2.527063 2.950090 1.558347 2.167725 2.172365 12 H 3.440723 3.829896 2.167725 2.392316 2.569143 13 H 2.673872 2.695491 2.172365 2.569143 3.054801 14 C 3.547992 4.023293 3.456612 4.416859 3.720231 15 H 3.477591 3.672343 3.682750 4.549517 4.199142 16 H 4.386375 4.938830 4.347360 5.357137 4.425242 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.547992 3.477591 4.386375 0.000000 10 H 4.023293 3.672343 4.938830 1.077048 0.000000 11 C 3.456612 3.682750 4.347360 1.507713 2.196273 12 H 4.416858 4.549517 5.357137 2.132735 2.457624 13 H 3.720231 4.199141 4.425242 2.142158 3.064249 14 C 3.714351 3.736941 4.292469 1.315753 2.072354 15 H 3.736942 4.037969 4.122238 2.091701 3.041540 16 H 4.292469 4.122237 4.785945 2.091519 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271487 2.660531 0.000000 15 H 2.764505 3.632268 2.490532 1.074255 0.000000 16 H 3.485843 4.160748 3.727261 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835924 2.6048375 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 221.3414618827 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690640154 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000144964 -0.000354546 0.000080243 2 1 -0.000066893 -0.000077895 0.000100319 3 6 -0.000004298 -0.000156632 0.000009224 4 1 -0.000003174 -0.000013269 0.000001717 5 1 0.000000544 -0.000013002 -0.000003077 6 6 0.000747572 0.000484467 0.000166303 7 1 0.000152843 0.000097366 -0.000097863 8 1 0.000075030 0.000033513 0.000013066 9 6 -0.000144963 -0.000354545 -0.000080243 10 1 0.000066893 -0.000077895 -0.000100318 11 6 0.000004299 -0.000156632 -0.000009224 12 1 0.000003174 -0.000013269 -0.000001717 13 1 -0.000000544 -0.000013002 0.000003077 14 6 -0.000747573 0.000484464 -0.000166303 15 1 -0.000152843 0.000097365 0.000097863 16 1 -0.000075030 0.000033512 -0.000013066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747573 RMS 0.000211082 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 = 0.103576168 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 = 10.05486 # 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 1.542781 -0.006393 -0.276525 2 1 0 1.861391 0.129120 -1.296494 3 6 0 0.720196 1.119573 0.296748 4 1 0 1.193763 2.068978 0.066047 5 1 0 0.662946 1.033906 1.376196 6 6 0 1.849155 -1.116611 0.359645 7 1 0 1.539700 -1.292404 1.373356 8 1 0 2.417316 -1.898642 -0.107224 9 6 0 -1.542781 -0.006398 0.276525 10 1 0 -1.861392 0.129114 1.296494 11 6 0 -0.720200 1.119570 -0.296748 12 1 0 -1.193770 2.068973 -0.066047 13 1 0 -0.662949 1.033903 -1.376196 14 6 0 -1.849151 -1.116618 -0.359645 15 1 0 -1.539695 -1.292409 -1.373356 16 1 0 -2.417309 -1.898651 0.107224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195847 0.000000 4 H 2.132213 2.462782 1.085752 0.000000 5 H 2.141919 3.065645 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505798 3.265535 2.658043 7 H 2.091876 3.041762 2.765556 3.623205 2.486045 8 H 2.091431 2.415623 3.486120 4.155612 3.725344 9 C 3.134734 3.752485 2.527703 3.440953 2.675208 10 H 3.752485 4.536816 2.940254 3.822439 2.682775 11 C 2.527703 2.940254 1.557876 2.167083 2.172366 12 H 3.440953 3.822439 2.167083 2.391184 2.568818 13 H 2.675208 2.682775 2.172366 2.568818 3.055104 14 C 3.569974 4.024634 3.468854 4.425896 3.734773 15 H 3.515471 3.687010 3.703244 4.565369 4.221778 16 H 4.405703 4.938579 4.357698 5.365036 4.438260 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.569974 3.515471 4.405703 0.000000 10 H 4.024634 3.687010 4.938579 1.077132 0.000000 11 C 3.468854 3.703244 4.357698 1.507676 2.195847 12 H 4.425896 4.565369 5.365036 2.132213 2.462782 13 H 3.734773 4.221778 4.438259 2.141919 3.065645 14 C 3.767606 3.810316 4.344885 1.315737 2.072388 15 H 3.810316 4.126391 4.198636 2.091876 3.041762 16 H 4.344885 4.198636 4.839379 2.091431 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505798 3.265535 2.658043 0.000000 15 H 2.765556 3.623205 2.486045 1.074373 0.000000 16 H 3.486120 4.155612 3.725344 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204129 2.5650060 1.9345148 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 221.0643081293 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690770428 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.51D-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= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-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 0.000119686 -0.000397064 0.000074193 2 1 -0.000075103 -0.000093139 0.000138996 3 6 0.000007707 -0.000116491 -0.000025249 4 1 -0.000000959 -0.000010145 -0.000007379 5 1 0.000005221 -0.000004796 -0.000005075 6 6 0.000590970 0.000488421 0.000168433 7 1 0.000144656 0.000110863 -0.000139260 8 1 0.000061733 0.000022353 0.000015883 9 6 -0.000119684 -0.000397063 -0.000074193 10 1 0.000075103 -0.000093139 -0.000138996 11 6 -0.000007707 -0.000116491 0.000025250 12 1 0.000000959 -0.000010145 0.000007379 13 1 -0.000005221 -0.000004796 0.000005075 14 6 -0.000590971 0.000488419 -0.000168433 15 1 -0.000144657 0.000110862 0.000139259 16 1 -0.000061733 0.000022352 -0.000015883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590971 RMS 0.000193538 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 = 0.146727981 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 = 10.36889 # 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 1.542787 -0.011074 -0.277463 2 1 0 1.841404 0.113398 -1.304943 3 6 0 0.720631 1.115565 0.295025 4 1 0 1.193940 2.064503 0.061380 5 1 0 0.666251 1.032100 1.374854 6 6 0 1.873636 -1.108381 0.368743 7 1 0 1.585155 -1.272970 1.390606 8 1 0 2.442066 -1.890613 -0.097414 9 6 0 -1.542787 -0.011080 0.277463 10 1 0 -1.841404 0.113391 1.304943 11 6 0 -0.720634 1.115563 -0.295025 12 1 0 -1.193948 2.064499 -0.061380 13 1 0 -0.666254 1.032097 -1.374854 14 6 0 -1.873632 -1.108388 -0.368743 15 1 0 -1.585151 -1.272976 -1.390606 16 1 0 -2.442059 -1.890622 0.097413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.131790 2.468372 1.085861 0.000000 5 H 2.141654 3.066971 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506151 3.259394 2.655503 7 H 2.092040 3.041984 2.766370 3.613671 2.481528 8 H 2.091360 2.415571 3.486324 4.150419 3.723351 9 C 3.135078 3.737948 2.528378 3.441571 2.678122 10 H 3.737948 4.513821 2.930582 3.816622 2.671562 11 C 2.528378 2.930582 1.557371 2.166358 2.172306 12 H 3.441571 3.816622 2.166358 2.391041 2.566896 13 H 2.678122 2.671562 2.172306 2.566896 3.055563 14 C 3.589477 4.021283 3.480913 4.434212 3.751376 15 H 3.551828 3.697383 3.723320 4.579342 4.246169 16 H 4.421791 4.932621 4.367931 5.372597 4.453734 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.589477 3.551827 4.421791 0.000000 10 H 4.021283 3.697383 4.932621 1.077209 0.000000 11 C 3.480912 3.723320 4.367931 1.507648 2.195534 12 H 4.434212 4.579342 5.372597 2.131790 2.468372 13 H 3.751376 4.246169 4.453734 2.141654 3.066971 14 C 3.819149 3.884019 4.394399 1.315723 2.072440 15 H 3.884019 4.217343 4.274611 2.092040 3.041984 16 H 4.394399 4.274611 4.888009 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506151 3.259394 2.655503 0.000000 15 H 2.766370 3.613671 2.481528 1.074484 0.000000 16 H 3.486324 4.150419 3.723351 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568644 2.5282207 1.9210519 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 220.8126179814 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690885249 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-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= 9.44D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000106700 -0.000424928 0.000070854 2 1 -0.000081587 -0.000103987 0.000179228 3 6 0.000015550 -0.000084612 -0.000046195 4 1 -0.000001635 -0.000011054 -0.000012228 5 1 0.000008736 0.000000547 -0.000010705 6 6 0.000471560 0.000488369 0.000165983 7 1 0.000138560 0.000120752 -0.000181852 8 1 0.000050987 0.000014915 0.000019618 9 6 -0.000106698 -0.000424928 -0.000070854 10 1 0.000081588 -0.000103987 -0.000179227 11 6 -0.000015550 -0.000084612 0.000046195 12 1 0.000001635 -0.000011054 0.000012228 13 1 -0.000008736 0.000000547 0.000010705 14 6 -0.000471562 0.000488367 -0.000165983 15 1 -0.000138560 0.000120752 0.000181851 16 1 -0.000050987 0.000014915 -0.000019618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488369 RMS 0.000184283 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 = 0.193898878 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 = 10.68301 # 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 1.541778 -0.016637 -0.278479 2 1 0 1.819296 0.094628 -1.313430 3 6 0 0.721393 1.112060 0.292447 4 1 0 1.194662 2.059932 0.053920 5 1 0 0.671063 1.032417 1.372826 6 6 0 1.897070 -1.099828 0.378452 7 1 0 1.630605 -1.251010 1.408436 8 1 0 2.464698 -1.883415 -0.086364 9 6 0 -1.541778 -0.016643 0.278479 10 1 0 -1.819297 0.094621 1.313430 11 6 0 -0.721397 1.112058 -0.292447 12 1 0 -1.194670 2.059928 -0.053919 13 1 0 -0.671067 1.032414 -1.372826 14 6 0 -1.897067 -1.099835 -0.378452 15 1 0 -1.630601 -1.251016 -1.408436 16 1 0 -2.464692 -1.883424 0.086364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195314 0.000000 4 H 2.131459 2.474315 1.085975 0.000000 5 H 2.141371 3.068201 1.084479 1.751987 0.000000 6 C 1.315710 2.072495 2.506404 3.253119 2.652987 7 H 2.092187 3.042186 2.766984 3.603762 2.477100 8 H 2.091303 2.415551 3.486472 4.145197 3.721349 9 C 3.133451 3.720668 2.529052 3.442484 2.682310 10 H 3.720668 4.487733 2.921077 3.812186 2.661744 11 C 2.529052 2.921077 1.556837 2.165576 2.172193 12 H 3.442484 3.812186 2.165576 2.391764 2.563658 13 H 2.682310 2.661744 2.172193 2.563658 3.056128 14 C 3.606794 4.014010 3.492694 4.441831 3.769451 15 H 3.586709 3.704264 3.742861 4.591620 4.271667 16 H 4.435065 4.921856 4.377959 5.379775 4.471026 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.606794 3.586709 4.435065 0.000000 10 H 4.014010 3.704264 4.921856 1.077274 0.000000 11 C 3.492694 3.742861 4.377959 1.507629 2.195314 12 H 4.441831 4.591620 5.379775 2.131459 2.474315 13 H 3.769451 4.271667 4.471026 2.141371 3.068201 14 C 3.868899 3.957309 4.441206 1.315710 2.072495 15 H 3.957309 4.309319 4.349630 2.092187 3.042186 16 H 4.441206 4.349630 4.932415 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506404 3.253119 2.652987 0.000000 15 H 2.766984 3.603762 2.477100 1.074582 0.000000 16 H 3.486472 4.145197 3.721349 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931772 2.4942332 1.9086235 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 220.5848649339 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.690988978 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.000101738 -0.000439343 0.000069811 2 1 -0.000084973 -0.000109925 0.000215487 3 6 0.000020486 -0.000060602 -0.000057391 4 1 -0.000003977 -0.000014457 -0.000014087 5 1 0.000011267 0.000003686 -0.000017966 6 6 0.000383023 0.000483792 0.000159890 7 1 0.000132428 0.000126142 -0.000219905 8 1 0.000042367 0.000010708 0.000023616 9 6 -0.000101736 -0.000439343 -0.000069812 10 1 0.000084973 -0.000109925 -0.000215487 11 6 -0.000020486 -0.000060601 0.000057391 12 1 0.000003977 -0.000014457 0.000014087 13 1 -0.000011267 0.000003686 0.000017966 14 6 -0.000383024 0.000483791 -0.000159889 15 1 -0.000132428 0.000126141 0.000219904 16 1 -0.000042367 0.000010707 -0.000023616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483792 RMS 0.000179450 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 = 0.238464007 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 = 10.99722 # 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 1.539989 -0.022889 -0.279425 2 1 0 1.795641 0.073472 -1.321530 3 6 0 0.722376 1.108931 0.289269 4 1 0 1.195771 2.055256 0.044412 5 1 0 0.676924 1.034352 1.370291 6 6 0 1.919623 -1.091005 0.388463 7 1 0 1.675885 -1.227057 1.426242 8 1 0 2.485649 -1.876828 -0.074494 9 6 0 -1.539988 -0.022895 0.279425 10 1 0 -1.795642 0.073466 1.321530 11 6 0 -0.722380 1.108929 -0.289269 12 1 0 -1.195778 2.055251 -0.044411 13 1 0 -0.676928 1.034350 -1.370291 14 6 0 -1.919619 -1.091012 -0.388463 15 1 0 -1.675881 -1.227063 -1.426242 16 1 0 -2.485643 -1.876837 0.074494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131207 2.480545 1.086088 0.000000 5 H 2.141075 3.069319 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 3.246735 2.650553 7 H 2.092316 3.042362 2.767441 3.593542 2.472858 8 H 2.091258 2.415550 3.486576 4.139952 3.719390 9 C 3.130267 3.701185 2.529708 3.443591 2.687464 10 H 3.701185 4.459044 2.911729 3.808815 2.653161 11 C 2.529708 2.911729 1.556286 2.164759 2.172039 12 H 3.443591 3.808815 2.164759 2.393198 2.559421 13 H 2.687464 2.653161 2.172039 2.559421 3.056748 14 C 3.622383 4.003723 3.504170 4.448824 3.788460 15 H 3.620365 3.708615 3.761846 4.602480 4.297707 16 H 4.446131 4.907339 4.387747 5.386563 4.489537 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.622383 3.620365 4.446131 0.000000 10 H 4.003723 3.708615 4.907339 1.077324 0.000000 11 C 3.504170 3.761846 4.387747 1.507621 2.195164 12 H 4.448824 4.602480 5.386563 2.131207 2.480545 13 H 3.788460 4.297707 4.489537 2.141075 3.069319 14 C 3.917065 4.029804 4.485808 1.315700 2.072548 15 H 4.029804 4.401250 4.423545 2.092316 3.042362 16 H 4.485808 4.423545 4.973524 2.091258 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246735 2.650553 0.000000 15 H 2.767441 3.593542 2.472858 1.074664 0.000000 16 H 3.486576 4.139952 3.719390 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298254 2.4625742 1.8970003 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 220.3775227692 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691084417 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 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= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-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 0.000101589 -0.000444018 0.000070840 2 1 -0.000084946 -0.000111568 0.000245232 3 6 0.000023360 -0.000043371 -0.000062241 4 1 -0.000006749 -0.000018602 -0.000014160 5 1 0.000012900 0.000005316 -0.000024912 6 6 0.000317392 0.000476168 0.000150824 7 1 0.000125179 0.000127384 -0.000250915 8 1 0.000035649 0.000008692 0.000027146 9 6 -0.000101587 -0.000444018 -0.000070840 10 1 0.000084946 -0.000111567 -0.000245232 11 6 -0.000023360 -0.000043370 0.000062241 12 1 0.000006749 -0.000018602 0.000014160 13 1 -0.000012900 0.000005316 0.000024912 14 6 -0.000317394 0.000476166 -0.000150824 15 1 -0.000125180 0.000127383 0.000250915 16 1 -0.000035649 0.000008692 -0.000027147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476168 RMS 0.000176442 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 = 0.277113324 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 = 11.31148 # 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 1.537636 -0.029669 -0.280189 2 1 0 1.770913 0.050486 -1.328930 3 6 0 0.723493 1.106054 0.285701 4 1 0 1.197128 2.050451 0.033486 5 1 0 0.683459 1.037454 1.367396 6 6 0 1.941501 -1.081938 0.398546 7 1 0 1.720954 -1.201537 1.443583 8 1 0 2.505370 -1.870632 -0.062123 9 6 0 -1.537636 -0.029675 0.280189 10 1 0 -1.770913 0.050480 1.328930 11 6 0 -0.723497 1.106051 -0.285701 12 1 0 -1.197135 2.050446 -0.033486 13 1 0 -0.683463 1.037452 -1.367396 14 6 0 -1.941497 -1.081945 -0.398546 15 1 0 -1.720950 -1.201543 -1.443583 16 1 0 -2.505363 -1.870641 0.062123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131018 2.487019 1.086199 0.000000 5 H 2.140772 3.070315 1.084606 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240250 2.648237 7 H 2.092432 3.042514 2.767778 3.583043 2.468863 8 H 2.091220 2.415558 3.486649 4.134673 3.717505 9 C 3.125912 3.679971 2.530339 3.444811 2.693334 10 H 3.679971 4.428177 2.902520 3.806222 2.645665 11 C 2.530339 2.902520 1.555726 2.163925 2.171857 12 H 3.444811 3.806222 2.163925 2.395200 2.554458 13 H 2.693334 2.645665 2.171857 2.554458 3.057378 14 C 3.636710 3.991240 3.515353 4.455280 3.807991 15 H 3.653103 3.711311 3.780309 4.612199 4.323875 16 H 4.455580 4.890019 4.397296 5.392978 4.508807 6 7 8 9 10 6 C 0.000000 7 H 1.074732 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.636710 3.653103 4.455580 0.000000 10 H 3.991240 3.711311 4.890019 1.077358 0.000000 11 C 3.515353 3.780309 4.397296 1.507623 2.195073 12 H 4.455280 4.612199 5.392978 2.131018 2.487019 13 H 3.807991 4.323875 4.508807 2.140772 3.070315 14 C 3.963966 4.101377 4.528778 1.315696 2.072597 15 H 4.101377 4.492487 4.496431 2.092432 3.042514 16 H 4.528778 4.496431 5.012273 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084606 1.751951 0.000000 14 C 2.506708 3.240250 2.648237 0.000000 15 H 2.767778 3.583043 2.468863 1.074732 0.000000 16 H 3.486649 4.134673 3.717505 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673439 2.4327464 1.8859465 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 220.1866130986 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691173218 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104363 -0.000442587 0.000073587 2 1 -0.000081949 -0.000109957 0.000268537 3 6 0.000024760 -0.000031346 -0.000063182 4 1 -0.000009245 -0.000022414 -0.000013269 5 1 0.000013757 0.000005980 -0.000030563 6 6 0.000267027 0.000467006 0.000139330 7 1 0.000116564 0.000125396 -0.000275108 8 1 0.000030520 0.000007922 0.000029837 9 6 -0.000104361 -0.000442587 -0.000073587 10 1 0.000081949 -0.000109957 -0.000268537 11 6 -0.000024760 -0.000031346 0.000063182 12 1 0.000009245 -0.000022414 0.000013269 13 1 -0.000013757 0.000005980 0.000030563 14 6 -0.000267028 0.000467005 -0.000139330 15 1 -0.000116565 0.000125395 0.000275108 16 1 -0.000030520 0.000007922 -0.000029837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467006 RMS 0.000173962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309912448 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 = 11.62578 # 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 1.534893 -0.036858 -0.280691 2 1 0 1.745466 0.026080 -1.335417 3 6 0 0.724682 1.103325 0.281899 4 1 0 1.198630 2.045494 0.021612 5 1 0 0.690393 1.041373 1.364249 6 6 0 1.962889 -1.072635 0.408546 7 1 0 1.765822 -1.174756 1.460166 8 1 0 2.524237 -1.864648 -0.049469 9 6 0 -1.534893 -0.036863 0.280691 10 1 0 -1.745466 0.026074 1.335417 11 6 0 -0.724686 1.103323 -0.281899 12 1 0 -1.198638 2.045490 -0.021612 13 1 0 -0.690397 1.041371 -1.364249 14 6 0 -1.962885 -1.072642 -0.408546 15 1 0 -1.765818 -1.174762 -1.460166 16 1 0 -2.524230 -1.864657 0.049469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493710 1.086305 0.000000 5 H 2.140465 3.071188 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233658 2.646063 7 H 2.092539 3.042647 2.768021 3.572276 2.465152 8 H 2.091191 2.415574 3.486699 4.129346 3.715715 9 C 3.120695 3.657393 2.530951 3.446083 2.699739 10 H 3.657393 4.395447 2.893442 3.804188 2.639142 11 C 2.530951 2.893442 1.555164 2.163089 2.171656 12 H 3.446083 3.804188 2.163089 2.397657 2.548980 13 H 2.699739 2.639142 2.171656 2.548980 3.057987 14 C 3.650158 3.977204 3.526268 4.461277 3.827761 15 H 3.685197 3.713044 3.798297 4.621003 4.349890 16 H 4.463892 4.870636 4.406628 5.399051 4.528516 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.650158 3.685197 4.463892 0.000000 10 H 3.977204 3.713044 4.870636 1.077381 0.000000 11 C 3.526268 3.798297 4.406628 1.507636 2.195032 12 H 4.461277 4.621003 5.399051 2.130880 2.493710 13 H 3.827761 4.349890 4.528516 2.140465 3.071188 14 C 4.009906 4.172022 4.570610 1.315699 2.072645 15 H 4.172022 4.582665 4.568433 2.092539 3.042647 16 H 4.570610 4.568433 5.049436 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233658 2.646063 0.000000 15 H 2.768021 3.572276 2.465152 1.074787 0.000000 16 H 3.486699 4.129346 3.715715 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3062144 2.4043327 1.8752660 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 220.0086557340 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691256229 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.55D-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= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109098 -0.000437376 0.000077558 2 1 -0.000076633 -0.000105999 0.000286604 3 6 0.000025098 -0.000022931 -0.000061670 4 1 -0.000011238 -0.000025495 -0.000011856 5 1 0.000013993 0.000006034 -0.000034755 6 6 0.000225687 0.000456953 0.000125787 7 1 0.000106670 0.000121041 -0.000293846 8 1 0.000026565 0.000007773 0.000031634 9 6 -0.000109096 -0.000437376 -0.000077558 10 1 0.000076633 -0.000105998 -0.000286604 11 6 -0.000025098 -0.000022931 0.000061670 12 1 0.000011239 -0.000025495 0.000011856 13 1 -0.000013993 0.000006034 0.000034755 14 6 -0.000225689 0.000456952 -0.000125787 15 1 -0.000106671 0.000121041 0.000293846 16 1 -0.000026565 0.000007772 -0.000031634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456953 RMS 0.000171450 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 = 0.338670193 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 = 11.94009 # 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 1.531888 -0.044371 -0.280878 2 1 0 1.719560 0.000547 -1.340848 3 6 0 0.725901 1.100669 0.277968 4 1 0 1.200206 2.040367 0.009121 5 1 0 0.697536 1.045856 1.360929 6 6 0 1.983932 -1.063100 0.418362 7 1 0 1.810507 -1.146923 1.475795 8 1 0 2.542536 -1.858743 -0.036676 9 6 0 -1.531887 -0.044377 0.280878 10 1 0 -1.719560 0.000541 1.340848 11 6 0 -0.725905 1.100666 -0.277968 12 1 0 -1.200214 2.040363 -0.009121 13 1 0 -0.697540 1.045854 -1.360929 14 6 0 -1.983928 -1.063107 -0.418362 15 1 0 -1.810502 -1.146930 -1.475795 16 1 0 -2.542529 -1.858752 0.036676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130786 2.500602 1.086406 0.000000 5 H 2.140156 3.071939 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226952 2.644039 7 H 2.092642 3.042769 2.768181 3.561239 2.461743 8 H 2.091169 2.415598 3.486729 4.123955 3.714030 9 C 3.114849 3.633721 2.531550 3.447368 2.706556 10 H 3.633721 4.361083 2.884488 3.802555 2.633523 11 C 2.531550 2.884488 1.554607 2.162258 2.171445 12 H 3.447368 3.802555 2.162258 2.400489 2.543135 13 H 2.706556 2.633523 2.171445 2.543135 3.058553 14 C 3.663016 3.962091 3.536944 4.466879 3.847578 15 H 3.716858 3.714331 3.815852 4.629061 4.375565 16 H 4.471430 4.849739 4.415770 5.404809 4.548452 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.663016 3.716858 4.471430 0.000000 10 H 3.962091 3.714331 4.849739 1.077393 0.000000 11 C 3.536944 3.815852 4.415770 1.507661 2.195039 12 H 4.466879 4.629061 5.404809 2.130786 2.500602 13 H 3.847578 4.375565 4.548452 2.140156 3.071939 14 C 4.055123 4.241768 4.611681 1.315709 2.072694 15 H 4.241768 4.671573 4.639686 2.092642 3.042769 16 H 4.611681 4.639686 5.085594 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226952 2.644039 0.000000 15 H 2.768181 3.561239 2.461743 1.074834 0.000000 16 H 3.486729 4.123955 3.714030 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3468314 2.3770200 1.8648116 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 219.8409364166 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691333710 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.55D-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= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115374 -0.000429444 0.000082225 2 1 -0.000069537 -0.000100281 0.000300703 3 6 0.000024642 -0.000016810 -0.000058439 4 1 -0.000012745 -0.000027802 -0.000010109 5 1 0.000013745 0.000005680 -0.000037672 6 6 0.000188686 0.000445871 0.000110350 7 1 0.000095609 0.000114897 -0.000308537 8 1 0.000023369 0.000007890 0.000032617 9 6 -0.000115372 -0.000429445 -0.000082225 10 1 0.000069537 -0.000100281 -0.000300703 11 6 -0.000024642 -0.000016809 0.000058439 12 1 0.000012745 -0.000027802 0.000010109 13 1 -0.000013745 0.000005680 0.000037672 14 6 -0.000188688 0.000445870 -0.000110350 15 1 -0.000095610 0.000114896 0.000308537 16 1 -0.000023369 0.000007890 -0.000032618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445871 RMS 0.000168644 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 = 0.365921548 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 = 12.25440 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528716 -0.052149 -0.280715 2 1 0 1.693392 -0.025901 -1.345128 3 6 0 0.727120 1.098026 0.273986 4 1 0 1.201807 2.035055 -0.003752 5 1 0 0.704756 1.050721 1.357490 6 6 0 2.004736 -1.053332 0.427928 7 1 0 1.855017 -1.118190 1.490345 8 1 0 2.560477 -1.852818 -0.023836 9 6 0 -1.528716 -0.052154 0.280715 10 1 0 -1.693392 -0.025907 1.345128 11 6 0 -0.727124 1.098024 -0.273986 12 1 0 -1.201814 2.035050 0.003752 13 1 0 -0.704759 1.050719 -1.357490 14 6 0 -2.004732 -1.053339 -0.427928 15 1 0 -1.855013 -1.118197 -1.490345 16 1 0 -2.560471 -1.852827 0.023836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 H 2.130726 2.507685 1.086503 0.000000 5 H 2.139848 3.072566 1.084767 1.751842 0.000000 6 C 1.315727 2.072747 2.506859 3.220121 2.642172 7 H 2.092742 3.042882 2.768266 3.549924 2.458644 8 H 2.091155 2.415632 3.486744 4.118488 3.712453 9 C 3.108552 3.609160 2.532145 3.448640 2.713701 10 H 3.609160 4.325250 2.875665 3.801212 2.628762 11 C 2.532145 2.875665 1.554059 2.161441 2.171228 12 H 3.448640 3.801212 2.161441 2.403633 2.537029 13 H 2.713701 2.628762 2.171228 2.537029 3.059060 14 C 3.675501 3.946265 3.547404 4.472135 3.867314 15 H 3.748238 3.715558 3.833004 4.636496 4.400771 16 H 4.478464 4.827740 4.424745 5.410279 4.568472 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824855 0.000000 9 C 3.675501 3.748238 4.478464 0.000000 10 H 3.946265 3.715558 4.827740 1.077397 0.000000 11 C 3.547404 3.833004 4.424745 1.507697 2.195091 12 H 4.472135 4.636496 5.410279 2.130726 2.507685 13 H 3.867314 4.400771 4.568472 2.139848 3.072566 14 C 4.099795 4.310642 4.652267 1.315727 2.072747 15 H 4.310642 4.759079 4.710294 2.092742 3.042882 16 H 4.652267 4.710294 5.121170 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220121 2.642172 0.000000 15 H 2.768266 3.549924 2.458644 1.074873 0.000000 16 H 3.486744 4.118488 3.712453 1.073368 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3895146 2.3505796 1.8544755 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 219.6813865871 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691405455 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.56D-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= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000123064 -0.000419026 0.000087103 2 1 -0.000061004 -0.000093114 0.000311735 3 6 0.000023543 -0.000012014 -0.000053776 4 1 -0.000013845 -0.000029394 -0.000008085 5 1 0.000013099 0.000005021 -0.000039547 6 6 0.000152603 0.000433186 0.000092978 7 1 0.000083416 0.000107263 -0.000320196 8 1 0.000020585 0.000008077 0.000032863 9 6 -0.000123063 -0.000419026 -0.000087103 10 1 0.000061004 -0.000093113 -0.000311735 11 6 -0.000023543 -0.000012014 0.000053776 12 1 0.000013845 -0.000029394 0.000008085 13 1 -0.000013099 0.000005021 0.000039547 14 6 -0.000152605 0.000433186 -0.000092978 15 1 -0.000083416 0.000107263 0.000320196 16 1 -0.000020585 0.000008077 -0.000032863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433186 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 = 0.394383845 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 = 12.56871 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525459 -0.060142 -0.280176 2 1 0 1.667124 -0.053095 -1.348190 3 6 0 0.728320 1.095353 0.270009 4 1 0 1.203397 2.029544 -0.016826 5 1 0 0.711952 1.055826 1.353976 6 6 0 2.025381 -1.043332 0.437197 7 1 0 1.899352 -1.088675 1.503726 8 1 0 2.578227 -1.846797 -0.011018 9 6 0 -1.525458 -0.060148 0.280176 10 1 0 -1.667124 -0.053101 1.348190 11 6 0 -0.728324 1.095351 -0.270009 12 1 0 -1.203404 2.029540 0.016826 13 1 0 -0.711955 1.055824 -1.353976 14 6 0 -2.025378 -1.043339 -0.437197 15 1 0 -1.899348 -1.088682 -1.503726 16 1 0 -2.578221 -1.846807 0.011018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.130697 2.514948 1.086594 0.000000 5 H 2.139540 3.073071 1.084811 1.751783 0.000000 6 C 1.315753 2.072805 2.506849 3.213155 2.640463 7 H 2.092840 3.042988 2.768276 3.538323 2.455857 8 H 2.091149 2.415679 3.486744 4.112933 3.710986 9 C 3.101949 3.583882 2.532746 3.449880 2.721112 10 H 3.583882 4.288086 2.866980 3.800075 2.624834 11 C 2.532746 2.866980 1.553522 2.160640 2.171010 12 H 3.449880 3.800075 2.160640 2.407036 2.530746 13 H 2.721112 2.624834 2.171010 2.530746 3.059496 14 C 3.687786 3.930021 3.557667 4.477087 3.886871 15 H 3.779454 3.717036 3.849777 4.643407 4.425411 16 H 4.485214 4.804977 4.433576 5.415487 4.588469 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.687786 3.779454 4.485214 0.000000 10 H 3.930021 3.717036 4.804977 1.077392 0.000000 11 C 3.557667 3.849777 4.433576 1.507748 2.195189 12 H 4.477087 4.643407 5.415487 2.130697 2.514948 13 H 3.886871 4.425411 4.588469 2.139540 3.073071 14 C 4.144057 4.378668 4.692585 1.315753 2.072805 15 H 4.378668 4.845089 4.780334 2.092840 3.042988 16 H 4.692585 4.780334 5.156495 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213155 2.640463 0.000000 15 H 2.768276 3.538323 2.455857 1.074906 0.000000 16 H 3.486744 4.112933 3.710986 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4345383 2.3248359 1.8441744 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 219.5283338494 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691470875 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-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= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000132178 -0.000405926 0.000091774 2 1 -0.000051216 -0.000084631 0.000320136 3 6 0.000021870 -0.000007875 -0.000047731 4 1 -0.000014600 -0.000030303 -0.000005788 5 1 0.000012104 0.000004110 -0.000040527 6 6 0.000114931 0.000418158 0.000073504 7 1 0.000070054 0.000098259 -0.000329355 8 1 0.000017954 0.000008208 0.000032392 9 6 -0.000132176 -0.000405926 -0.000091774 10 1 0.000051216 -0.000084631 -0.000320136 11 6 -0.000021871 -0.000007875 0.000047731 12 1 0.000014600 -0.000030303 0.000005788 13 1 -0.000012104 0.000004110 0.000040527 14 6 -0.000114932 0.000418158 -0.000073504 15 1 -0.000070054 0.000098259 0.000329355 16 1 -0.000017953 0.000008208 -0.000032392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418158 RMS 0.000161590 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 = 0.427189593 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 = 12.88302 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522190 -0.068310 -0.279242 2 1 0 1.640915 -0.080885 -1.349986 3 6 0 0.729483 1.092608 0.266088 4 1 0 1.204947 2.023829 -0.029941 5 1 0 0.719036 1.061043 1.350429 6 6 0 2.045941 -1.033098 0.446129 7 1 0 1.943503 -1.058485 1.515870 8 1 0 2.595936 -1.840609 0.001720 9 6 0 -1.522190 -0.068315 0.279242 10 1 0 -1.640915 -0.080891 1.349986 11 6 0 -0.729487 1.092605 -0.266088 12 1 0 -1.204954 2.023824 0.029941 13 1 0 -0.719040 1.061041 -1.350429 14 6 0 -2.045937 -1.033106 -0.446129 15 1 0 -1.943499 -1.058491 -1.515870 16 1 0 -2.595930 -1.840619 -0.001720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195333 0.000000 4 H 2.130689 2.522381 1.086679 0.000000 5 H 2.139234 3.073452 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206044 2.638914 7 H 2.092935 3.043090 2.768212 3.526422 2.453383 8 H 2.091152 2.415741 3.486732 4.107278 3.709631 9 C 3.095182 3.558057 2.533367 3.451077 2.728733 10 H 3.558057 4.249736 2.858448 3.799075 2.621713 11 C 2.533367 2.858448 1.552999 2.159856 2.170793 12 H 3.451077 3.799075 2.159856 2.410645 2.524356 13 H 2.728733 2.621713 2.170793 2.524356 3.059853 14 C 3.700029 3.913638 3.567754 4.481775 3.906169 15 H 3.810605 3.719040 3.866192 4.649882 4.449404 16 H 4.491882 4.781771 4.442287 5.420462 4.608356 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.700029 3.810605 4.491882 0.000000 10 H 3.913638 3.719040 4.781771 1.077380 0.000000 11 C 3.567754 3.866192 4.442287 1.507812 2.195333 12 H 4.481775 4.649882 5.420462 2.130689 2.522381 13 H 3.906169 4.449404 4.608356 2.139234 3.073452 14 C 4.188030 4.445866 4.732824 1.315787 2.072869 15 H 4.445866 4.929527 4.849873 2.092935 3.043090 16 H 4.732824 4.849873 5.191867 2.091152 2.415741 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206044 2.638914 0.000000 15 H 2.768212 3.526422 2.453383 1.074935 0.000000 16 H 3.486732 4.107278 3.709631 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4821646 2.2996357 1.8338361 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 219.3802486900 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691529057 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.55D-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= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000142736 -0.000389790 0.000095876 2 1 -0.000040270 -0.000074893 0.000325903 3 6 0.000019653 -0.000003924 -0.000040273 4 1 -0.000015029 -0.000030498 -0.000003222 5 1 0.000010776 0.000002984 -0.000040647 6 6 0.000073778 0.000400029 0.000051725 7 1 0.000055462 0.000087916 -0.000336090 8 1 0.000015282 0.000008176 0.000031159 9 6 -0.000142734 -0.000389790 -0.000095876 10 1 0.000040270 -0.000074893 -0.000325902 11 6 -0.000019653 -0.000003924 0.000040273 12 1 0.000015030 -0.000030498 0.000003222 13 1 -0.000010776 0.000002984 0.000040647 14 6 -0.000073779 0.000400029 -0.000051725 15 1 -0.000055462 0.000087916 0.000336090 16 1 -0.000015281 0.000008176 -0.000031159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400029 RMS 0.000157200 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 = 0.468395378 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 = 13.19734 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518991 -0.076606 -0.277898 2 1 0 1.614939 -0.109110 -1.350485 3 6 0 0.730593 1.089745 0.262276 4 1 0 1.206431 2.017901 -0.042927 5 1 0 0.725914 1.066238 1.346899 6 6 0 2.066490 -1.022631 0.454689 7 1 0 1.987456 -1.027730 1.526726 8 1 0 2.613762 -1.834178 0.014316 9 6 0 -1.518991 -0.076612 0.277898 10 1 0 -1.614938 -0.109115 1.350485 11 6 0 -0.730597 1.089743 -0.262276 12 1 0 -1.206438 2.017897 0.042927 13 1 0 -0.725917 1.066235 -1.346898 14 6 0 -2.066487 -1.022638 -0.454689 15 1 0 -1.987452 -1.027737 -1.526726 16 1 0 -2.613755 -1.834188 -0.014316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529973 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198774 2.637528 7 H 2.093027 3.043185 2.768075 3.514211 2.451230 8 H 2.091165 2.415821 3.486709 4.101509 3.708391 9 C 3.088405 3.531884 2.534021 3.452223 2.736506 10 H 3.531884 4.210385 2.850085 3.798147 2.619362 11 C 2.534021 2.850085 1.552493 2.159090 2.170580 12 H 3.452223 3.798147 2.159090 2.414396 2.517932 13 H 2.736506 2.619362 2.170580 2.517932 3.060123 14 C 3.712396 3.897419 3.577689 4.486248 3.925127 15 H 3.841792 3.721849 3.882271 4.656014 4.472673 16 H 4.498685 4.758476 4.450905 5.425240 4.628041 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712396 3.841792 4.498685 0.000000 10 H 3.897419 3.721849 4.758476 1.077360 0.000000 11 C 3.577689 3.882271 4.450905 1.507891 2.195522 12 H 4.486248 4.656014 5.425240 2.130697 2.529973 13 H 3.925127 4.472673 4.628041 2.138932 3.073708 14 C 4.231840 4.512259 4.773184 1.315827 2.072938 15 H 4.512259 5.012331 4.918976 2.093027 3.043185 16 H 4.773184 4.918976 5.227596 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198774 2.637528 0.000000 15 H 2.768075 3.514211 2.451230 1.074958 0.000000 16 H 3.486709 4.101509 3.708391 1.073334 1.824830 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): 5.5326751 2.2748240 1.8233870 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 219.2355160016 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1.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) = -231.691578822 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-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= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000154639 -0.000370269 0.000099105 2 1 -0.000028254 -0.000063966 0.000328613 3 6 0.000016917 0.000000197 -0.000031413 4 1 -0.000015099 -0.000029870 -0.000000434 5 1 0.000009129 0.000001692 -0.000039832 6 6 0.000027656 0.000378093 0.000027480 7 1 0.000039603 0.000076258 -0.000340040 8 1 0.000012418 0.000007866 0.000029064 9 6 -0.000154638 -0.000370270 -0.000099105 10 1 0.000028254 -0.000063966 -0.000328612 11 6 -0.000016917 0.000000197 0.000031414 12 1 0.000015100 -0.000029870 0.000000434 13 1 -0.000009129 0.000001692 0.000039832 14 6 -0.000027658 0.000378093 -0.000027480 15 1 -0.000039604 0.000076258 0.000340041 16 1 -0.000012418 0.000007866 -0.000029064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378093 RMS 0.000152250 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 = 0.524254399 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 = 13.51164 # 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 0.62861 4 -0.00964 0.94285 5 -0.01551 1.25707 6 -0.02166 1.57128 7 -0.02767 1.88546 8 -0.03324 2.19958 9 -0.03822 2.51361 10 -0.04255 2.82753 11 -0.04629 3.14143 12 -0.04954 3.45546 13 -0.05239 3.76963 14 -0.05490 4.08387 15 -0.05712 4.39815 16 -0.05907 4.71244 17 -0.06079 5.02674 18 -0.06230 5.34105 19 -0.06363 5.65535 20 -0.06481 5.96965 21 -0.06584 6.28396 22 -0.06674 6.59827 23 -0.06754 6.91259 24 -0.06823 7.22691 25 -0.06883 7.54125 26 -0.06936 7.85558 27 -0.06980 8.16990 28 -0.07018 8.48421 29 -0.07050 8.79847 30 -0.07077 9.11268 31 -0.07099 9.42681 32 -0.07117 9.74086 33 -0.07132 10.05486 34 -0.07145 10.36889 35 -0.07156 10.68301 36 -0.07167 10.99722 37 -0.07176 11.31148 38 -0.07185 11.62578 39 -0.07193 11.94009 40 -0.07201 12.25440 41 -0.07208 12.56871 42 -0.07215 12.88302 43 -0.07221 13.19734 44 -0.07226 13.51164 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518991 -0.076606 -0.277898 2 1 0 1.614939 -0.109110 -1.350485 3 6 0 0.730593 1.089745 0.262276 4 1 0 1.206431 2.017901 -0.042927 5 1 0 0.725914 1.066238 1.346899 6 6 0 2.066490 -1.022631 0.454689 7 1 0 1.987456 -1.027730 1.526726 8 1 0 2.613762 -1.834178 0.014316 9 6 0 -1.518991 -0.076612 0.277898 10 1 0 -1.614938 -0.109115 1.350485 11 6 0 -0.730597 1.089743 -0.262276 12 1 0 -1.206438 2.017897 0.042927 13 1 0 -0.725917 1.066235 -1.346898 14 6 0 -2.066487 -1.022638 -0.454689 15 1 0 -1.987452 -1.027737 -1.526726 16 1 0 -2.613755 -1.834188 -0.014316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529973 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198774 2.637528 7 H 2.093027 3.043185 2.768075 3.514211 2.451230 8 H 2.091165 2.415821 3.486709 4.101509 3.708391 9 C 3.088405 3.531884 2.534021 3.452223 2.736506 10 H 3.531884 4.210385 2.850085 3.798147 2.619362 11 C 2.534021 2.850085 1.552493 2.159090 2.170580 12 H 3.452223 3.798147 2.159090 2.414396 2.517932 13 H 2.736506 2.619362 2.170580 2.517932 3.060123 14 C 3.712396 3.897419 3.577689 4.486248 3.925127 15 H 3.841792 3.721849 3.882271 4.656014 4.472673 16 H 4.498685 4.758476 4.450905 5.425240 4.628041 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712396 3.841792 4.498685 0.000000 10 H 3.897419 3.721849 4.758476 1.077360 0.000000 11 C 3.577689 3.882271 4.450905 1.507891 2.195522 12 H 4.486248 4.656014 5.425240 2.130697 2.529973 13 H 3.925127 4.472673 4.628041 2.138932 3.073708 14 C 4.231840 4.512259 4.773184 1.315827 2.072938 15 H 4.512259 5.012331 4.918976 2.093027 3.043185 16 H 4.773184 4.918976 5.227596 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198774 2.637528 0.000000 15 H 2.768075 3.514211 2.451230 1.074958 0.000000 16 H 3.486709 4.101509 3.708391 1.073334 1.824830 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): 5.5326751 2.2748240 1.8233870 ********************************************************************** 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 5.267896 0.398272 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387635 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185862 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 -0.091708 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091708 -0.000211 0.246645 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000818 0.000025 0.000742 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467699 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267896 0.398272 0.268844 -0.048455 10 H 0.000032 0.000000 0.398272 0.462423 -0.041344 -0.000441 11 C -0.000006 -0.000071 0.268844 -0.041344 5.459646 0.387635 12 H 0.000000 0.000001 -0.048455 -0.000441 0.387635 0.504488 13 H 0.000006 0.000000 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001887 0.002350 0.000054 14 C 0.001887 5.185862 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415688 7 H 0.202393 8 H 0.208625 9 C -0.191790 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415688 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 3 C -0.020731 6 C -0.004670 9 C 0.025402 11 C -0.020731 14 C -0.004670 APT charges: 1 1 C -0.480147 2 H 0.423351 3 C -0.914512 4 H 0.501431 5 H 0.382131 6 C -0.903150 7 H 0.394912 8 H 0.595984 9 C -0.480147 10 H 0.423351 11 C -0.914512 12 H 0.501431 13 H 0.382131 14 C -0.903150 15 H 0.394912 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056796 3 C -0.030950 6 C 0.087746 9 C -0.056796 11 C -0.030950 14 C 0.087746 Electronic spatial extent (au): = 723.6994 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= -0.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= 0.0000 XZ= -0.5882 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= -0.9343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1944 YYYY= -258.7941 ZZZZ= -99.8125 XXXY= -0.0005 XXXZ= -37.9886 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -28.6579 ZZZY= -0.0001 XXYY= -131.7685 XXZZ= -117.7538 YYZZ= -63.0230 XXYZ= 0.0000 YYXZ= -11.5251 ZZXY= -0.0001 N-N= 2.192355160016D+02 E-N=-9.767323207832D+02 KE= 2.312753298083D+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. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 5 minutes 54.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 10:38:25 2013.