Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4656. 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_BOAT_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; ------------- Boat TS IRC 1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07236 1.20496 -0.17681 C 1.38969 -0.00269 0.41407 C 1.06784 -1.20758 -0.18007 C -1.07203 -1.205 -0.17676 C -1.38969 0.00273 0.41407 C -1.06817 1.20755 -0.18012 H 1.27834 2.12123 0.34411 H 1.56774 -0.00446 1.47563 H -1.56775 0.00453 1.47563 H -1.09294 1.28012 -1.2516 H -1.27267 2.12639 0.33681 H 1.09976 1.28168 -1.24793 H 1.27279 -2.12649 0.33658 H 1.09262 -1.27997 -1.25158 H -1.09944 -1.28155 -1.2479 H -1.27845 -2.12132 0.34391 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 1.072361 1.204961 -0.176811 2 6 0 1.389688 -0.002687 0.414075 3 6 0 1.067843 -1.207579 -0.180066 4 6 0 -1.072029 -1.204998 -0.176761 5 6 0 -1.389689 0.002727 0.414071 6 6 0 -1.068173 1.207547 -0.180115 7 1 0 1.278337 2.121228 0.344113 8 1 0 1.567738 -0.004456 1.475631 9 1 0 -1.567747 0.004528 1.475626 10 1 0 -1.092940 1.280125 -1.251604 11 1 0 -1.272671 2.126392 0.336807 12 1 0 1.099759 1.281684 -1.247927 13 1 0 1.272793 -2.126485 0.336579 14 1 0 1.092618 -1.279968 -1.251580 15 1 0 -1.099439 -1.281552 -1.247902 16 1 0 -1.278454 -2.121318 0.343905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412547 1.381432 0.000000 4 C 3.225881 2.802622 2.139875 0.000000 5 C 2.802891 2.779383 2.803088 1.381517 0.000000 6 C 2.140538 2.803357 3.224190 2.412550 1.381311 7 H 1.073934 2.127982 3.376393 4.106009 3.407537 8 H 2.106811 1.076386 2.106830 3.337674 3.142187 9 H 3.337927 3.142191 3.340187 2.106910 1.076386 10 H 2.418544 3.253234 3.464945 2.707685 2.119971 11 H 2.571384 3.409854 4.106157 3.376710 2.128289 12 H 1.074210 2.120358 2.708833 3.470972 3.255045 13 H 3.376725 2.128424 1.073925 2.571157 3.410038 14 H 2.707473 2.119931 1.074242 2.417965 3.252929 15 H 3.470835 3.254753 2.417200 1.074223 2.120323 16 H 4.106288 3.407712 2.571881 1.073939 2.128112 6 7 8 9 10 6 C 0.000000 7 H 2.572108 0.000000 8 H 3.340431 2.425411 0.000000 9 H 2.106729 3.723028 3.135498 0.000000 10 H 1.074229 2.979383 4.020842 3.048011 0.000000 11 H 1.073920 2.551024 3.728989 2.426167 1.808734 12 H 2.417778 1.808679 3.048103 4.020505 2.192702 13 H 4.106442 4.247724 2.426404 3.729251 4.441172 14 H 3.464792 3.761498 3.048008 4.020587 3.366116 15 H 2.708645 4.446037 4.020254 3.048100 2.561687 16 H 3.376411 4.953421 3.723267 2.425634 3.761632 11 12 13 14 15 11 H 0.000000 12 H 2.975456 0.000000 13 H 4.956445 3.762475 0.000000 14 H 4.440817 2.561665 1.808675 0.000000 15 H 3.762365 3.377373 2.975227 2.192061 0.000000 16 H 4.247719 4.446375 2.551263 2.979165 1.808619 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): 4.5352874 3.7584925 2.3803228 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 228.8338163356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801691 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.30D-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= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94465 -0.87850 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66475 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54064 -0.52298 -0.50442 -0.48512 Alpha occ. eigenvalues -- -0.47670 -0.31337 -0.29214 Alpha virt. eigenvalues -- 0.14570 0.17062 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34066 0.35698 0.37644 0.38688 Alpha virt. eigenvalues -- 0.38929 0.42538 0.43031 0.48113 0.53556 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00484 1.01011 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09462 1.12967 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25689 1.25807 1.31749 1.32585 1.32658 Alpha virt. eigenvalues -- 1.36841 1.37299 1.37376 1.40839 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46712 1.47405 1.61229 1.78581 Alpha virt. eigenvalues -- 1.84890 1.86650 1.97379 2.11117 2.63445 Alpha virt. eigenvalues -- 2.69602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342144 0.439419 -0.105886 -0.020032 -0.032973 0.080952 2 C 0.439419 5.282056 0.439051 -0.033011 -0.086049 -0.032957 3 C -0.105886 0.439051 5.342116 0.081373 -0.032995 -0.020037 4 C -0.020032 -0.033011 0.081373 5.342259 0.439073 -0.105885 5 C -0.032973 -0.086049 -0.032995 0.439073 5.282056 0.439396 6 C 0.080952 -0.032957 -0.020037 -0.105885 0.439396 5.342001 7 H 0.392464 -0.044276 0.003250 0.000121 0.000419 -0.009474 8 H -0.043404 0.407762 -0.043418 0.000466 -0.000297 0.000478 9 H 0.000468 -0.000297 0.000477 -0.043403 0.407763 -0.043420 10 H -0.016250 -0.000078 0.000334 0.000920 -0.054335 0.395243 11 H -0.009513 0.000418 0.000121 0.003246 -0.044209 0.392449 12 H 0.395220 -0.054244 0.000910 0.000328 -0.000079 -0.016244 13 H 0.003245 -0.044184 0.392438 -0.009540 0.000418 0.000121 14 H 0.000924 -0.054347 0.395225 -0.016298 -0.000075 0.000336 15 H 0.000330 -0.000075 -0.016292 0.395202 -0.054256 0.000914 16 H 0.000121 0.000419 -0.009500 0.392453 -0.044252 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043404 0.000468 -0.016250 -0.009513 0.395220 2 C -0.044276 0.407762 -0.000297 -0.000078 0.000418 -0.054244 3 C 0.003250 -0.043418 0.000477 0.000334 0.000121 0.000910 4 C 0.000121 0.000466 -0.043403 0.000920 0.003246 0.000328 5 C 0.000419 -0.000297 0.407763 -0.054335 -0.044209 -0.000079 6 C -0.009474 0.000478 -0.043420 0.395243 0.392449 -0.016244 7 H 0.468395 -0.002369 -0.000006 0.000228 -0.000081 -0.023476 8 H -0.002369 0.469573 0.000041 -0.000006 -0.000007 0.002367 9 H -0.000006 0.000041 0.469574 0.002371 -0.002361 -0.000006 10 H 0.000228 -0.000006 0.002371 0.477381 -0.023463 -0.001572 11 H -0.000081 -0.000007 -0.002361 -0.023463 0.468272 0.000222 12 H -0.023476 0.002367 -0.000006 -0.001572 0.000222 0.477233 13 H -0.000059 -0.002359 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002372 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002368 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002368 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000924 0.000330 0.000121 2 C -0.044184 -0.054347 -0.000075 0.000419 3 C 0.392438 0.395225 -0.016292 -0.009500 4 C -0.009540 -0.016298 0.395202 0.392453 5 C 0.000418 -0.000075 -0.054256 -0.044252 6 C 0.000121 0.000336 0.000914 0.003250 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002359 0.002372 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002368 -0.002368 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468280 -0.023463 0.000224 -0.000081 14 H -0.023463 0.477446 -0.001576 0.000230 15 H 0.000224 -0.001576 0.477296 -0.023475 16 H -0.000081 0.000230 -0.023475 0.468404 Mulliken charges: 1 1 C -0.427230 2 C -0.219606 3 C -0.427166 4 C -0.427273 5 C -0.219606 6 C -0.427123 7 H 0.214897 8 H 0.208813 9 H 0.208813 10 H 0.217585 11 H 0.214999 12 H 0.217701 13 H 0.215000 14 H 0.217591 15 H 0.217707 16 H 0.214898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010793 3 C 0.005426 4 C 0.005332 5 C -0.010794 6 C 0.005461 APT charges: 1 1 C -0.985979 2 C -0.350778 3 C -0.985560 4 C -0.986100 5 C -0.350779 6 C -0.985444 7 H 0.528348 8 H 0.443973 9 H 0.443975 10 H 0.410203 11 H 0.528827 12 H 0.410994 13 H 0.528944 14 H 0.410059 15 H 0.410855 16 H 0.528462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046637 2 C 0.093195 3 C -0.046557 4 C -0.046784 5 C 0.093196 6 C -0.046414 Electronic spatial extent (au): = 587.7815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7161 ZZ= -36.1397 XY= 0.0107 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9312 YY= 3.1774 ZZ= 2.7538 XY= 0.0107 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0023 ZZZ= -1.4131 XYY= 0.0001 XXY= -0.0040 XXZ= 2.2537 XZZ= 0.0000 YZZ= 0.0023 YYZ= 1.4219 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1836 YYYY= -307.7320 ZZZZ= -89.1453 XXXY= 0.0765 XXXZ= -0.0001 YYYX= -0.0120 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -116.5037 XXZZ= -75.9839 YYZZ= -68.2222 XXYZ= -0.0032 YYXZ= 0.0000 ZZXY= 0.0281 N-N= 2.288338163356D+02 E-N=-9.960137033018D+02 KE= 2.312137446711D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.548 0.034 74.162 0.000 -0.012 47.593 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 0.000003499 0.000010501 0.000117947 2 6 0.000135697 0.000062786 -0.000101395 3 6 -0.000128127 -0.000056998 0.000050735 4 6 0.000135550 -0.000057932 0.000058792 5 6 -0.000135724 0.000036472 -0.000101272 6 6 -0.000011396 0.000010295 0.000109649 7 1 0.000066712 0.000010264 -0.000042972 8 1 -0.000078031 -0.000002835 -0.000014551 9 1 0.000078431 0.000001279 -0.000014487 10 1 0.000011461 0.000008971 -0.000006068 11 1 -0.000058108 -0.000006766 -0.000010215 12 1 -0.000020631 -0.000027648 -0.000009106 13 1 0.000047441 0.000013524 0.000002520 14 1 0.000027144 -0.000017712 -0.000002954 15 1 -0.000017705 0.000019482 -0.000005886 16 1 -0.000056214 -0.000003685 -0.000030737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135724 RMS 0.000059307 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 0.2906 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 1.093316 1.201763 -0.183433 2 6 0 1.389696 0.003874 0.405797 3 6 0 1.046874 -1.210720 -0.189989 4 6 0 -1.051065 -1.208200 -0.186733 5 6 0 -1.389676 0.009288 0.405758 6 6 0 -1.089132 1.204411 -0.186787 7 1 0 1.279383 2.121851 0.337527 8 1 0 1.567684 -0.001620 1.467359 9 1 0 -1.567794 0.007364 1.467308 10 1 0 -1.078707 1.276790 -1.258332 11 1 0 -1.273595 2.127018 0.330247 12 1 0 1.085382 1.278362 -1.254691 13 1 0 1.271882 -2.125857 0.326533 14 1 0 1.106844 -1.283297 -1.261447 15 1 0 -1.113811 -1.284869 -1.257733 16 1 0 -1.277420 -2.120694 0.333886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367469 0.000000 3 C 2.412939 1.395609 0.000000 4 C 3.225880 2.788822 2.097943 0.000000 5 C 2.816805 2.779376 2.789284 1.395700 0.000000 6 C 2.182452 2.817274 3.224188 2.412911 1.367390 7 H 1.073583 2.121946 3.382064 4.098179 3.404622 8 H 2.097205 1.076394 2.116593 3.324109 3.142147 9 H 3.351573 3.142223 3.326688 2.116709 1.076391 10 H 2.424607 3.237693 3.441970 2.706338 2.114819 11 H 2.592727 3.406842 4.098258 3.382376 2.122254 12 H 1.074022 2.115218 2.707508 3.447887 3.239375 13 H 3.371203 2.134459 1.074663 2.549827 3.413064 14 H 2.708842 2.125210 1.075587 2.411891 3.268480 15 H 3.494119 3.270434 2.411252 1.075573 2.125593 16 H 4.114211 3.410640 2.550459 1.074675 2.134148 6 7 8 9 10 6 C 0.000000 7 H 2.593543 0.000000 8 H 3.354010 2.422553 0.000000 9 H 2.097157 3.722079 3.135491 0.000000 10 H 1.074038 2.970098 4.008380 3.046271 0.000000 11 H 1.073571 2.552994 3.727867 2.423303 1.812306 12 H 2.423716 1.812255 3.046395 4.007999 2.164092 13 H 4.114435 4.247729 2.429273 3.730383 4.428891 14 H 3.487965 3.765836 3.049829 4.033064 3.366109 15 H 2.709991 4.458472 4.032774 3.049888 2.561899 16 H 3.370887 4.953427 3.724225 2.428496 3.757332 11 12 13 14 15 11 H 0.000000 12 H 2.965977 0.000000 13 H 4.956452 3.758159 0.000000 14 H 4.453115 2.561758 1.805222 0.000000 15 H 3.766721 3.377367 2.984743 2.220659 0.000000 16 H 4.247716 4.433959 2.549318 2.988484 1.805166 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): 4.5352059 3.7579042 2.3800528 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 228.8308289965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000003 -0.000101 -0.015679 Rot= 1.000000 0.000011 -0.000001 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=4724407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603922485 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 8.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.38D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.011916798 -0.001148593 0.000380238 2 6 0.000043699 0.003606893 0.000476688 3 6 -0.012809691 -0.002312388 -0.001487554 4 6 0.012811528 -0.002351436 -0.001511818 5 6 -0.000032625 0.003582183 0.000456971 6 6 -0.011923426 -0.001114724 0.000345295 7 1 0.000188146 -0.000057633 -0.000006707 8 1 0.000021569 0.000134825 -0.000026105 9 1 -0.000026078 0.000138834 -0.000028280 10 1 0.000647596 -0.000177415 0.000488252 11 1 -0.000173849 -0.000075744 0.000026572 12 1 -0.000664663 -0.000215038 0.000487322 13 1 0.000001286 0.000145671 -0.000120027 14 1 0.000706710 -0.000160694 0.000334061 15 1 -0.000703213 -0.000121558 0.000336430 16 1 -0.000003785 0.000126819 -0.000151336 ------------------------------------------------------------------- Cartesian Forces: Max 0.012811528 RMS 0.003707388 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 = 0.000005200 at pt 1 Maximum DWI gradient std dev = 0.028733919 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 0.29054 # 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 1.113463 1.199385 -0.182182 2 6 0 1.389485 0.010063 0.406308 3 6 0 1.024944 -1.214315 -0.191816 4 6 0 -1.029124 -1.211834 -0.188697 5 6 0 -1.389444 0.015431 0.406235 6 6 0 -1.109302 1.202115 -0.185501 7 1 0 1.283053 2.122512 0.338269 8 1 0 1.568865 0.000989 1.467498 9 1 0 -1.569051 0.009956 1.467406 10 1 0 -1.065428 1.273808 -1.255589 11 1 0 -1.277009 2.127475 0.331568 12 1 0 1.071755 1.274845 -1.252091 13 1 0 1.271225 -2.124861 0.324808 14 1 0 1.120703 -1.286934 -1.261626 15 1 0 -1.127593 -1.287930 -1.258004 16 1 0 -1.276792 -2.119919 0.331607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355357 0.000000 3 C 2.415341 1.410583 0.000000 4 C 3.225631 2.774299 2.054072 0.000000 5 C 2.830640 2.778934 2.774745 1.410657 0.000000 6 C 2.222769 2.831106 3.224001 2.415283 1.355305 7 H 1.073217 2.116222 3.388514 4.091665 3.403917 8 H 2.089255 1.076282 2.127472 3.311113 3.142941 9 H 3.366269 3.143066 3.313710 2.127669 1.076278 10 H 2.430084 3.222662 3.419360 2.705179 2.109539 11 H 2.615272 3.405761 4.091513 3.388674 2.116352 12 H 1.073377 2.109718 2.705972 3.424627 3.223921 13 H 3.366383 2.139750 1.075476 2.527629 3.415646 14 H 2.710541 2.129894 1.076539 2.403866 3.283101 15 H 3.516598 3.284875 2.403246 1.076524 2.130025 16 H 4.122508 3.413420 2.528256 1.075488 2.139620 6 7 8 9 10 6 C 0.000000 7 H 2.616262 0.000000 8 H 3.368633 2.420270 0.000000 9 H 2.089190 3.724560 3.137929 0.000000 10 H 1.073384 2.962439 3.996845 3.043954 0.000000 11 H 1.073209 2.560076 3.729782 2.420599 1.814547 12 H 2.428973 1.814505 3.044009 3.996181 2.137186 13 H 4.122632 4.247411 2.431783 3.732311 4.416848 14 H 3.510888 3.769661 3.050855 4.045284 3.366987 15 H 2.711259 4.471064 4.044819 3.050780 2.562493 16 H 3.366209 4.954904 3.726427 2.431424 3.752498 11 12 13 14 15 11 H 0.000000 12 H 2.958318 0.000000 13 H 4.957409 3.752918 0.000000 14 H 4.466036 2.562264 1.800431 0.000000 15 H 3.770153 3.377126 2.993339 2.248300 0.000000 16 H 4.247393 4.421333 2.548031 2.996705 1.800369 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): 4.5320037 3.7583181 2.3793511 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 228.8131272440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000002 -0.000104 0.000065 Rot= 1.000000 0.000016 -0.000001 0.000001 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=4724437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607047473 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 4.33D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.021489331 -0.001827619 0.000607077 2 6 -0.000418636 0.005745769 0.000998777 3 6 -0.023723311 -0.003751504 -0.002337707 4 6 0.023720191 -0.003805825 -0.002446546 5 6 0.000437846 0.005731122 0.000961258 6 6 -0.021497199 -0.001750041 0.000616789 7 1 0.000415265 -0.000007021 0.000058173 8 1 0.000222008 0.000225500 -0.000003564 9 1 -0.000227882 0.000221234 -0.000007268 10 1 0.001068750 -0.000293026 0.000578124 11 1 -0.000402864 -0.000010739 0.000071415 12 1 -0.001086400 -0.000303919 0.000579099 13 1 -0.000219306 0.000186956 -0.000192806 14 1 0.001109936 -0.000278406 0.000362904 15 1 -0.001114750 -0.000265243 0.000359171 16 1 0.000227021 0.000182762 -0.000204895 ------------------------------------------------------------------- Cartesian Forces: Max 0.023723311 RMS 0.006726065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014036 at pt 27 Maximum DWI gradient std dev = 0.018326829 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 0.58099 # 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 1.133476 1.197639 -0.181357 2 6 0 1.388952 0.015355 0.407199 3 6 0 1.002436 -1.217676 -0.193704 4 6 0 -1.006619 -1.215249 -0.190682 5 6 0 -1.388893 0.020710 0.407090 6 6 0 -1.129320 1.200440 -0.184680 7 1 0 1.288819 2.123085 0.338958 8 1 0 1.571673 0.003131 1.467655 9 1 0 -1.571922 0.012054 1.467523 10 1 0 -1.053897 1.270968 -1.252513 11 1 0 -1.282649 2.128036 0.332377 12 1 0 1.060047 1.271927 -1.249062 13 1 0 1.268151 -2.123719 0.323048 14 1 0 1.132566 -1.290140 -1.260886 15 1 0 -1.139530 -1.291033 -1.257282 16 1 0 -1.273626 -2.118813 0.329747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345162 0.000000 3 C 2.418898 1.425076 0.000000 4 C 3.225232 2.758733 2.009059 0.000000 5 C 2.844956 2.777850 2.759167 1.425152 0.000000 6 C 2.262800 2.845425 3.223624 2.418811 1.345114 7 H 1.072991 2.111210 3.395059 4.085832 3.405108 8 H 2.082812 1.076153 2.138812 3.298807 3.144846 9 H 3.382838 3.145008 3.301398 2.139038 1.076147 10 H 2.436668 3.209161 3.397489 2.703885 2.104673 11 H 2.639549 3.406827 4.085604 3.395193 2.111325 12 H 1.072802 2.104840 2.704667 3.402546 3.210247 13 H 3.362139 2.144134 1.076360 2.502762 3.415482 14 H 2.711905 2.133672 1.077527 2.393128 3.295183 15 H 3.538030 3.297024 2.392613 1.077518 2.133773 16 H 4.129676 3.413209 2.503299 1.076368 2.144021 6 7 8 9 10 6 C 0.000000 7 H 2.640619 0.000000 8 H 3.385133 2.418299 0.000000 9 H 2.082770 3.730141 3.143608 0.000000 10 H 1.072814 2.957567 3.987524 3.041679 0.000000 11 H 1.072982 2.571481 3.735135 2.418598 1.816251 12 H 2.435436 1.816209 3.041736 3.986775 2.113946 13 H 4.129853 4.246883 2.434284 3.733278 4.404338 14 H 3.532328 3.772800 3.051279 4.056376 3.367487 15 H 2.712567 4.483421 4.055955 3.051157 2.563436 16 H 3.361979 4.955795 3.727360 2.433949 3.747325 11 12 13 14 15 11 H 0.000000 12 H 2.953319 0.000000 13 H 4.958234 3.747698 0.000000 14 H 4.478357 2.563120 1.795016 0.000000 15 H 3.773265 3.377420 2.997956 2.272100 0.000000 16 H 4.246859 4.408604 2.541791 3.001096 1.794955 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): 4.5276304 3.7587412 2.3784284 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 228.7941174772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000002 -0.000090 0.000117 Rot= 1.000000 0.000019 -0.000001 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=4724381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611672416 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 7.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 3.60D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.027703225 -0.001607933 0.000491052 2 6 -0.000937385 0.006303520 0.001582360 3 6 -0.031742149 -0.004478980 -0.002848250 4 6 0.031735034 -0.004557001 -0.002981162 5 6 0.000957758 0.006289856 0.001534773 6 6 -0.027706575 -0.001512015 0.000480523 7 1 0.000902280 0.000033768 0.000026606 8 1 0.000394269 0.000220051 0.000006806 9 1 -0.000401743 0.000215052 0.000001714 10 1 0.001177423 -0.000330059 0.000639149 11 1 -0.000888190 0.000032874 0.000037741 12 1 -0.001197060 -0.000338863 0.000637479 13 1 -0.000535905 0.000212968 -0.000219767 14 1 0.001197078 -0.000350605 0.000419820 15 1 -0.001205211 -0.000340545 0.000420017 16 1 0.000547151 0.000207912 -0.000228861 ------------------------------------------------------------------- Cartesian Forces: Max 0.031742149 RMS 0.008790445 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 = 0.000014285 at pt 28 Maximum DWI gradient std dev = 0.011081278 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 0.87145 # 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 1.153263 1.196564 -0.180901 2 6 0 1.388127 0.019636 0.408333 3 6 0 0.979396 -1.220709 -0.195524 4 6 0 -0.983585 -1.218340 -0.192594 5 6 0 -1.388055 0.024982 0.408190 6 6 0 -1.149109 1.199434 -0.184237 7 1 0 1.298164 2.123737 0.339066 8 1 0 1.575399 0.004548 1.467817 9 1 0 -1.575709 0.013431 1.467643 10 1 0 -1.044542 1.268570 -1.249227 11 1 0 -1.291879 2.128694 0.332567 12 1 0 1.050537 1.269469 -1.245806 13 1 0 1.262562 -2.122426 0.321485 14 1 0 1.141948 -1.293142 -1.259288 15 1 0 -1.148989 -1.293973 -1.255689 16 1 0 -1.267939 -2.117557 0.328117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336981 0.000000 3 C 2.423562 1.438805 0.000000 4 C 3.224596 2.742028 1.962984 0.000000 5 C 2.859708 2.776187 2.742451 1.438884 0.000000 6 C 2.302376 2.860180 3.223004 2.423448 1.336937 7 H 1.072852 2.107163 3.401870 4.081485 3.409592 8 H 2.077829 1.076013 2.150158 3.286460 3.147266 9 H 3.400705 3.147460 3.289040 2.150408 1.076006 10 H 2.444760 3.197690 3.376851 2.702760 2.100367 11 H 2.666690 3.411202 4.081185 3.401982 2.107267 12 H 1.072329 2.100530 2.703542 3.381730 3.198621 13 H 3.358576 2.147496 1.077299 2.475242 3.412425 14 H 2.713242 2.136575 1.078548 2.379353 3.304368 15 H 3.557852 3.306281 2.378937 1.078541 2.136653 16 H 4.135785 3.410090 2.475692 1.077306 2.147396 6 7 8 9 10 6 C 0.000000 7 H 2.667832 0.000000 8 H 3.402937 2.417003 0.000000 9 H 2.077811 3.739816 3.151121 0.000000 10 H 1.072343 2.956731 3.980474 3.039555 0.000000 11 H 1.072844 2.590055 3.744606 2.417291 1.817433 12 H 2.443415 1.817392 3.039615 3.979649 2.095081 13 H 4.136020 4.246349 2.436383 3.732471 4.391892 14 H 3.552128 3.775474 3.051063 4.065581 3.367968 15 H 2.713869 4.495836 4.065210 3.050890 2.564678 16 H 3.358430 4.957174 3.726502 2.436051 3.742162 11 12 13 14 15 11 H 0.000000 12 H 2.952362 0.000000 13 H 4.959568 3.742500 0.000000 14 H 4.490711 2.564276 1.789163 0.000000 15 H 3.775927 3.377757 2.998231 2.290940 0.000000 16 H 4.246321 4.395965 2.530514 3.001179 1.789101 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): 4.5223352 3.7591945 2.3772952 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 228.7763364516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000002 -0.000084 0.000145 Rot= 1.000000 0.000025 -0.000001 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=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617235874 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 8.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-12 3.74D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030986901 -0.000961686 0.000122153 2 6 -0.001569562 0.005642296 0.002062616 3 6 -0.036545660 -0.004452763 -0.002987138 4 6 0.036535935 -0.004547406 -0.003128974 5 6 0.001586368 0.005628677 0.002007579 6 6 -0.030985683 -0.000856325 0.000100035 7 1 0.001530741 0.000073958 -0.000039509 8 1 0.000555330 0.000135291 0.000009127 9 1 -0.000562770 0.000130199 0.000003383 10 1 0.001031946 -0.000292091 0.000654012 11 1 -0.001516068 0.000075391 -0.000030507 12 1 -0.001051293 -0.000300332 0.000653506 13 1 -0.000954410 0.000233348 -0.000208133 14 1 0.000995221 -0.000371488 0.000498380 15 1 -0.001004093 -0.000364679 0.000499115 16 1 0.000967096 0.000227611 -0.000215644 ------------------------------------------------------------------- Cartesian Forces: Max 0.036545660 RMS 0.009939160 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 = 0.000011921 at pt 33 Maximum DWI gradient std dev = 0.007729882 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 1.16190 # 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 1.172852 1.196053 -0.180776 2 6 0 1.386963 0.022906 0.409633 3 6 0 0.956054 -1.223301 -0.197210 4 6 0 -0.960249 -1.220994 -0.194368 5 6 0 -1.386881 0.028243 0.409454 6 6 0 -1.168697 1.198990 -0.184128 7 1 0 1.311657 2.124451 0.338555 8 1 0 1.579911 0.005056 1.467925 9 1 0 -1.580274 0.013902 1.467708 10 1 0 -1.037624 1.266805 -1.245899 11 1 0 -1.305265 2.129429 0.332117 12 1 0 1.043482 1.267649 -1.242491 13 1 0 1.254200 -2.121038 0.320212 14 1 0 1.148417 -1.295916 -1.256972 15 1 0 -1.155527 -1.296714 -1.253374 16 1 0 -1.259483 -2.116208 0.326793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330676 0.000000 3 C 2.429104 1.451542 0.000000 4 C 3.223728 2.724245 1.916307 0.000000 5 C 2.874785 2.773850 2.724656 1.451623 0.000000 6 C 2.341554 2.875261 3.222147 2.428966 1.330635 7 H 1.072797 2.104094 3.408950 4.078917 3.417780 8 H 2.074218 1.075885 2.161188 3.273962 3.150041 9 H 3.419749 3.150254 3.276521 2.161457 1.075876 10 H 2.454730 3.188525 3.357845 2.702007 2.096713 11 H 2.697279 3.419289 4.078547 3.409040 2.104192 12 H 1.071962 2.096874 2.702792 3.362565 3.189312 13 H 3.355696 2.149911 1.078216 2.445129 3.406271 14 H 2.714536 2.138637 1.079524 2.362460 3.310304 15 H 3.575711 3.312287 2.362128 1.079518 2.138699 16 H 4.140647 3.403873 2.445500 1.078220 2.149822 6 7 8 9 10 6 C 0.000000 7 H 2.698487 0.000000 8 H 3.421930 2.416458 0.000000 9 H 2.074221 3.754020 3.160198 0.000000 10 H 1.071978 2.960603 3.975970 3.037745 0.000000 11 H 1.072789 2.616935 3.758625 2.416744 1.818209 12 H 2.453280 1.818168 3.037804 3.975067 2.081108 13 H 4.140939 4.245917 2.437952 3.729472 4.379799 14 H 3.569954 3.777733 3.050209 4.072501 3.368447 15 H 2.715142 4.508393 4.072185 3.049986 2.566240 16 H 3.355565 4.959243 3.723453 2.437615 3.737293 11 12 13 14 15 11 H 0.000000 12 H 2.956123 0.000000 13 H 4.961600 3.737599 0.000000 14 H 4.503193 2.565753 1.783122 0.000000 15 H 3.778182 3.378123 2.993738 2.303948 0.000000 16 H 4.245887 4.383696 2.513696 2.996527 1.783060 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): 4.5166834 3.7594161 2.3759855 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 228.7652110038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000001 -0.000079 0.000161 Rot= 1.000000 0.000028 -0.000001 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=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623263481 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 6.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 7.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 8.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 3.63D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032129328 -0.000297153 -0.000284200 2 6 -0.002235927 0.004383392 0.002318276 3 6 -0.038450641 -0.003850394 -0.002810269 4 6 0.038439988 -0.003954602 -0.002951639 5 6 0.002246926 0.004368770 0.002258075 6 6 -0.032124244 -0.000188109 -0.000313408 7 1 0.002200396 0.000092865 -0.000120669 8 1 0.000675965 0.000001872 -0.000002243 9 1 -0.000682565 -0.000003055 -0.000008233 10 1 0.000739459 -0.000199494 0.000627825 11 1 -0.002185988 0.000096676 -0.000113498 12 1 -0.000757246 -0.000207851 0.000628638 13 1 -0.001373309 0.000238628 -0.000167509 14 1 0.000628033 -0.000358553 0.000555976 15 1 -0.000635991 -0.000355307 0.000556644 16 1 0.001385815 0.000232313 -0.000173767 ------------------------------------------------------------------- Cartesian Forces: Max 0.038450641 RMS 0.010352911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009505 at pt 45 Maximum DWI gradient std dev = 0.005983491 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 1.45235 # 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 1.192328 1.195943 -0.180918 2 6 0 1.385429 0.025253 0.411009 3 6 0 0.932716 -1.225369 -0.198712 4 6 0 -0.936917 -1.223126 -0.195952 5 6 0 -1.385342 0.030581 0.410791 6 6 0 -1.188169 1.198946 -0.184290 7 1 0 1.329657 2.125115 0.337446 8 1 0 1.585055 0.004539 1.467901 9 1 0 -1.585463 0.013351 1.467642 10 1 0 -1.033219 1.265826 -1.242639 11 1 0 -1.323163 2.130129 0.331054 12 1 0 1.038956 1.266613 -1.239233 13 1 0 1.243202 -2.119594 0.319287 14 1 0 1.151873 -1.298456 -1.254126 15 1 0 -1.159040 -1.299247 -1.250528 16 1 0 -1.248397 -2.114807 0.325827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325964 0.000000 3 C 2.435254 1.463135 0.000000 4 C 3.222701 2.705576 1.869636 0.000000 5 C 2.890081 2.770776 2.705974 1.463217 0.000000 6 C 2.380501 2.890561 3.221127 2.435097 1.325925 7 H 1.072809 2.101890 3.416250 4.078307 3.429820 8 H 2.071782 1.075779 2.171593 3.261275 3.153001 9 H 3.439825 3.153223 3.263799 2.171873 1.075769 10 H 2.466819 3.181734 3.340769 2.701797 2.093717 11 H 2.731760 3.431234 4.077868 3.416319 2.101981 12 H 1.071704 2.093876 2.702581 3.345341 3.182385 13 H 3.353442 2.151513 1.079056 2.412891 3.397185 14 H 2.715775 2.139960 1.080403 2.342744 3.312966 15 H 3.591513 3.315015 2.342481 1.080400 2.140009 16 H 4.144272 3.394724 2.413192 1.079059 2.151432 6 7 8 9 10 6 C 0.000000 7 H 2.733028 0.000000 8 H 3.441964 2.416609 0.000000 9 H 2.071801 3.772905 3.170530 0.000000 10 H 1.071721 2.969550 3.974070 3.036329 0.000000 11 H 1.072802 2.652833 3.777339 2.416895 1.818680 12 H 2.465273 1.818639 3.036384 3.973086 2.072179 13 H 4.144618 4.245627 2.438876 3.724179 4.368383 14 H 3.585716 3.779622 3.048749 4.076992 3.369020 15 H 2.716373 4.521230 4.076736 3.048475 2.568169 16 H 3.353327 4.962200 3.718119 2.438526 3.732970 11 12 13 14 15 11 H 0.000000 12 H 2.964974 0.000000 13 H 4.964525 3.733242 0.000000 14 H 4.515948 2.567596 1.777143 0.000000 15 H 3.780073 3.378602 2.984636 2.310916 0.000000 16 H 4.245597 4.372116 2.491612 2.987302 1.777082 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): 4.5113369 3.7589124 2.3744570 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 228.7655200836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000001 -0.000080 0.000164 Rot= 1.000000 0.000028 -0.000001 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=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629399476 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 6.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 4.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.42D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.031881127 0.000153353 -0.000609988 2 6 -0.002844102 0.003014866 0.002335366 3 6 -0.037930633 -0.002916931 -0.002424143 4 6 0.037920411 -0.003024751 -0.002557373 5 6 0.002849009 0.002998616 0.002271301 6 6 -0.031873531 0.000262617 -0.000642892 7 1 0.002823635 0.000077683 -0.000197497 8 1 0.000746728 -0.000147214 -0.000026845 9 1 -0.000752078 -0.000151817 -0.000032818 10 1 0.000394785 -0.000076461 0.000575764 11 1 -0.002810074 0.000083783 -0.000191740 12 1 -0.000410328 -0.000085242 0.000577800 13 1 -0.001695439 0.000234903 -0.000112907 14 1 0.000223718 -0.000325699 0.000576757 15 1 -0.000229994 -0.000326082 0.000577087 16 1 0.001706770 0.000228379 -0.000117872 ------------------------------------------------------------------- Cartesian Forces: Max 0.037930633 RMS 0.010216310 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= -0.0018429434 Current lowest Hessian eigenvalue = 0.0005943785 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007343 at pt 33 Maximum DWI gradient std dev = 0.004779844 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 1.74279 # 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 1.211856 1.196059 -0.181265 2 6 0 1.383519 0.026810 0.412381 3 6 0 0.909737 -1.226862 -0.199992 4 6 0 -0.913944 -1.224686 -0.197311 5 6 0 -1.383430 0.032127 0.412123 6 6 0 -1.207692 1.199130 -0.184659 7 1 0 1.352393 2.125545 0.335800 8 1 0 1.590691 0.002950 1.467671 9 1 0 -1.591133 0.011730 1.467370 10 1 0 -1.031289 1.265747 -1.239505 11 1 0 -1.345803 2.130611 0.329446 12 1 0 1.036919 1.266470 -1.236090 13 1 0 1.230055 -2.118081 0.318733 14 1 0 1.152538 -1.300755 -1.250938 15 1 0 -1.159749 -1.301564 -1.247343 16 1 0 -1.235171 -2.113340 0.325242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322508 0.000000 3 C 2.441755 1.473487 0.000000 4 C 3.221690 2.686318 1.823684 0.000000 5 C 2.905573 2.766954 2.686699 1.473569 0.000000 6 C 2.419552 2.906057 3.220120 2.441584 1.322470 7 H 1.072871 2.100363 3.423690 4.079772 3.445715 8 H 2.070269 1.075698 2.181109 3.248454 3.156014 9 H 3.460835 3.156229 3.250931 2.181392 1.075687 10 H 2.481215 3.177261 3.325848 2.702257 2.091338 11 H 2.770530 3.447036 4.079264 3.423740 2.100449 12 H 1.071549 2.091494 2.703031 3.330284 3.177782 13 H 3.351694 2.152413 1.079793 2.379325 3.385620 14 H 2.716946 2.140657 1.081157 2.320832 3.312624 15 H 3.605434 3.314736 2.320624 1.081155 2.140699 16 H 4.146879 3.383101 2.379568 1.079793 2.152337 6 7 8 9 10 6 C 0.000000 7 H 2.771851 0.000000 8 H 3.462944 2.417298 0.000000 9 H 2.070301 3.796448 3.181835 0.000000 10 H 1.071568 2.983752 3.974699 3.035318 0.000000 11 H 1.072863 2.698209 3.800723 2.417585 1.818933 12 H 2.479581 1.818893 3.035370 3.973629 2.068211 13 H 4.147276 4.245424 2.439035 3.716794 4.357990 14 H 3.599592 3.781166 3.046713 4.079160 3.369890 15 H 2.717548 4.534565 4.078968 3.046391 2.570535 16 H 3.351598 4.966261 3.710704 2.438665 3.729374 11 12 13 14 15 11 H 0.000000 12 H 2.979095 0.000000 13 H 4.968556 3.729607 0.000000 14 H 4.529194 2.569870 1.771412 0.000000 15 H 3.781628 3.379391 2.971608 2.312289 0.000000 16 H 4.245395 4.361567 2.465239 2.974187 1.771353 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): 4.5069348 3.7569021 2.3725454 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 228.7785222873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000084 0.000158 Rot= 1.000000 0.000025 -0.000001 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635382508 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 6.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 6.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.90D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030794415 0.000330726 -0.000819752 2 6 -0.003301045 0.001805472 0.002163512 3 6 -0.035423266 -0.001863512 -0.001931944 4 6 0.035414392 -0.001969989 -0.002050860 5 6 0.003300661 0.001787573 0.002096463 6 6 -0.030785688 0.000438164 -0.000854200 7 1 0.003339486 0.000023022 -0.000257867 8 1 0.000769704 -0.000285286 -0.000059799 9 1 -0.000773691 -0.000289417 -0.000065596 10 1 0.000058877 0.000055490 0.000512406 11 1 -0.003327158 0.000031162 -0.000253063 12 1 -0.000071960 0.000046190 0.000515456 13 1 -0.001856458 0.000230755 -0.000056613 14 1 -0.000121748 -0.000280525 0.000560920 15 1 0.000117283 -0.000284321 0.000560948 16 1 0.001866196 0.000224496 -0.000060011 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423266 RMS 0.009673284 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 = 0.000005791 at pt 33 Maximum DWI gradient std dev = 0.003968827 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.03325 # 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 1.231697 1.196241 -0.181767 2 6 0 1.381261 0.027717 0.413693 3 6 0 0.887537 -1.227758 -0.201032 4 6 0 -0.891749 -1.225651 -0.198424 5 6 0 -1.381174 0.033022 0.413390 6 6 0 -1.227527 1.199382 -0.185184 7 1 0 1.380080 2.125502 0.333702 8 1 0 1.596706 0.000300 1.467178 9 1 0 -1.597174 0.009050 1.466833 10 1 0 -1.031773 1.266655 -1.236508 11 1 0 -1.373399 2.130636 0.327382 12 1 0 1.037310 1.267306 -1.233073 13 1 0 1.215509 -2.116443 0.318550 14 1 0 1.150890 -1.302791 -1.247575 15 1 0 -1.158135 -1.303644 -1.243982 16 1 0 -1.220554 -2.111746 0.325038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319996 0.000000 3 C 2.448384 1.482521 0.000000 4 C 3.221002 2.666870 1.779289 0.000000 5 C 2.921366 2.762440 2.667232 1.482603 0.000000 6 C 2.459228 2.921854 3.219434 2.448205 1.319959 7 H 1.072964 2.099310 3.431164 4.083453 3.465450 8 H 2.069426 1.075639 2.189514 3.235675 3.159004 9 H 3.482789 3.159198 3.238095 2.189793 1.075628 10 H 2.498146 3.175037 3.313314 2.703481 2.089519 11 H 2.814045 3.466680 4.082874 3.431198 2.099390 12 H 1.071486 2.089670 2.704234 3.317619 3.175430 13 H 3.350291 2.152661 1.080413 2.345487 3.372233 14 H 2.718020 2.140825 1.081775 2.297617 3.309766 15 H 3.617875 3.311939 2.297450 1.081774 2.140865 16 H 4.148875 3.369660 2.345684 1.080412 2.152588 6 7 8 9 10 6 C 0.000000 7 H 2.815414 0.000000 8 H 3.484880 2.418301 0.000000 9 H 2.069467 3.824579 3.193892 0.000000 10 H 1.071507 3.003367 3.977747 3.034683 0.000000 11 H 1.072957 2.753491 3.828706 2.418585 1.819045 12 H 2.496432 1.819005 3.034730 3.976583 2.069085 13 H 4.149322 4.245164 2.438290 3.707757 4.349003 14 H 3.611982 3.782348 3.044122 4.079313 3.371378 15 H 2.718641 4.548699 4.079191 3.043754 2.573414 16 H 3.350216 4.971685 3.701645 2.437891 3.726615 11 12 13 14 15 11 H 0.000000 12 H 2.998646 0.000000 13 H 4.973952 3.726801 0.000000 14 H 4.543231 2.572646 1.766055 0.000000 15 H 3.782830 3.380810 2.955728 2.309028 0.000000 16 H 4.245135 4.352431 2.436076 2.958255 1.765998 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): 4.5040325 3.7522530 2.3699299 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 228.7996410861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000091 0.000146 Rot= 1.000000 0.000018 -0.000001 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641015833 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 5.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 9.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-10 4.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029219889 0.000275651 -0.000922837 2 6 -0.003521343 0.000864841 0.001875659 3 6 -0.031302604 -0.000846606 -0.001416152 4 6 0.031295583 -0.000947558 -0.001515946 5 6 0.003516910 0.000845930 0.001806497 6 6 -0.029211131 0.000379935 -0.000957669 7 1 0.003710648 -0.000068764 -0.000296841 8 1 0.000751988 -0.000394098 -0.000093895 9 1 -0.000754685 -0.000397582 -0.000099421 10 1 -0.000238915 0.000179891 0.000447045 11 1 -0.003699810 -0.000058959 -0.000292580 12 1 0.000228224 0.000170112 0.000450885 13 1 -0.001832217 0.000230580 -0.000006637 14 1 -0.000353891 -0.000225809 0.000515000 15 1 0.000350962 -0.000232607 0.000514972 16 1 0.001840393 0.000225042 -0.000008079 ------------------------------------------------------------------- Cartesian Forces: Max 0.031302604 RMS 0.008832576 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 = 0.000004722 at pt 33 Maximum DWI gradient std dev = 0.003550412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 2.32369 # 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 1.252200 1.196353 -0.182391 2 6 0 1.378733 0.028108 0.414912 3 6 0 0.866645 -1.228052 -0.201826 4 6 0 -0.870861 -1.226015 -0.199282 5 6 0 -1.378649 0.033399 0.414558 6 6 0 -1.248024 1.199569 -0.185834 7 1 0 1.412985 2.124695 0.331246 8 1 0 1.603020 -0.003360 1.466393 9 1 0 -1.603507 0.005364 1.466002 10 1 0 -1.034696 1.268622 -1.233637 11 1 0 -1.406215 2.129915 0.324958 12 1 0 1.040149 1.269189 -1.230175 13 1 0 1.200500 -2.114595 0.318720 14 1 0 1.147587 -1.304502 -1.244179 15 1 0 -1.154855 -1.305427 -1.240587 16 1 0 -1.205480 -2.109940 0.325206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318173 0.000000 3 C 2.454948 1.490147 0.000000 4 C 3.221109 2.647779 1.737509 0.000000 5 C 2.937716 2.757387 2.648119 1.490226 0.000000 6 C 2.500228 2.938208 3.219538 2.454770 1.318137 7 H 1.073076 2.098535 3.438541 4.089580 3.489080 8 H 2.069027 1.075596 2.196605 3.223267 3.161971 9 H 3.505812 3.162130 3.225619 2.196870 1.075584 10 H 2.517982 3.175095 3.303500 2.705540 2.088211 11 H 2.862885 3.490217 4.088928 3.438561 2.098610 12 H 1.071504 2.088356 2.706255 3.307679 3.175359 13 H 3.349055 2.152254 1.080920 2.312669 3.357838 14 H 2.718936 2.140528 1.082254 2.274226 3.305036 15 H 3.629407 3.307274 2.274088 1.082255 2.140572 16 H 4.150834 3.355213 2.312832 1.080917 2.152180 6 7 8 9 10 6 C 0.000000 7 H 2.864296 0.000000 8 H 3.507897 2.419357 0.000000 9 H 2.069072 3.857261 3.206539 0.000000 10 H 1.071526 3.028673 3.983170 3.034373 0.000000 11 H 1.073068 2.819211 3.861247 2.419633 1.819085 12 H 2.516193 1.819046 3.034416 3.981902 2.074848 13 H 4.151329 4.244630 2.436492 3.697694 4.341897 14 H 3.623454 3.783092 3.040985 4.077910 3.373935 15 H 2.719594 4.564011 4.077866 3.040574 2.576861 16 H 3.349004 4.978808 3.691566 2.436053 3.724760 11 12 13 14 15 11 H 0.000000 12 H 3.023902 0.000000 13 H 4.981051 3.724887 0.000000 14 H 4.558433 2.575971 1.761166 0.000000 15 H 3.783608 3.383312 2.938348 2.302445 0.000000 16 H 4.244604 4.345178 2.405993 2.940855 1.761112 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): 4.5030865 3.7434090 2.3661032 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 228.8164788731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000099 0.000130 Rot= 1.000000 0.000007 -0.000001 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646152627 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 9.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 2.82D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027357377 0.000066827 -0.000942466 2 6 -0.003431325 0.000219068 0.001543685 3 6 -0.025949160 0.000024769 -0.000937798 4 6 0.025944151 -0.000067231 -0.001015048 5 6 0.003424172 0.000200391 0.001473509 6 6 -0.027349315 0.000166882 -0.000977233 7 1 0.003914688 -0.000189271 -0.000314876 8 1 0.000701958 -0.000462451 -0.000121326 9 1 -0.000703553 -0.000465094 -0.000126519 10 1 -0.000490405 0.000284410 0.000383519 11 1 -0.003905524 -0.000178265 -0.000310855 12 1 0.000481890 0.000274289 0.000387939 13 1 -0.001635552 0.000232435 0.000032157 14 1 -0.000455340 -0.000162720 0.000445995 15 1 0.000453456 -0.000172015 0.000446261 16 1 0.001642481 0.000227975 0.000033055 ------------------------------------------------------------------- Cartesian Forces: Max 0.027357377 RMS 0.007792043 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 = 0.000003903 at pt 29 Maximum DWI gradient std dev = 0.003541698 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 2.61409 # 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 1.273762 1.196282 -0.183119 2 6 0 1.376093 0.028106 0.416031 3 6 0 0.847762 -1.227758 -0.202379 4 6 0 -0.851982 -1.225792 -0.199888 5 6 0 -1.376016 0.033383 0.415620 6 6 0 -1.269580 1.199578 -0.186591 7 1 0 1.451352 2.122795 0.328527 8 1 0 1.609563 -0.007921 1.465331 9 1 0 -1.610062 0.000783 1.464892 10 1 0 -1.040242 1.271701 -1.230891 11 1 0 -1.444499 2.128121 0.322273 12 1 0 1.045621 1.272172 -1.227391 13 1 0 1.186108 -2.112470 0.319210 14 1 0 1.143406 -1.305777 -1.240900 15 1 0 -1.150693 -1.306804 -1.237304 16 1 0 -1.191025 -2.107851 0.325717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316847 0.000000 3 C 2.461263 1.496248 0.000000 4 C 3.222656 2.629816 1.699747 0.000000 5 C 2.955021 2.752114 2.630131 1.496324 0.000000 6 C 2.543347 2.955518 3.221079 2.461095 1.316813 7 H 1.073195 2.097866 3.445633 4.098489 3.516709 8 H 2.068878 1.075564 2.202180 3.211755 3.165009 9 H 3.530099 3.165119 3.214032 2.202423 1.075552 10 H 2.541286 3.177666 3.296922 2.708484 2.087384 11 H 2.917652 3.517754 4.097761 3.445644 2.097935 12 H 1.071593 2.087522 2.709141 3.300982 3.177799 13 H 3.347814 2.151171 1.081317 2.282426 3.343421 14 H 2.719594 2.139815 1.082598 2.252038 3.299227 15 H 3.640704 3.301537 2.251919 1.082600 2.139867 16 H 4.153479 3.340743 2.282565 1.081313 2.151090 6 7 8 9 10 6 C 0.000000 7 H 2.919101 0.000000 8 H 3.532190 2.420187 0.000000 9 H 2.068921 3.894422 3.219636 0.000000 10 H 1.071616 3.060097 3.991055 3.034333 0.000000 11 H 1.073187 2.895863 3.898276 2.420446 1.819120 12 H 2.539427 1.819082 3.034373 3.989670 2.085866 13 H 4.154022 4.243573 2.433523 3.687410 4.337288 14 H 3.634677 3.783258 3.037337 4.075536 3.378138 15 H 2.720310 4.580897 4.075579 3.036884 2.580878 16 H 3.347793 4.988039 3.681266 2.433033 3.723861 11 12 13 14 15 11 H 0.000000 12 H 3.055292 0.000000 13 H 4.990262 3.723910 0.000000 14 H 4.575196 2.579838 1.756849 0.000000 15 H 3.783823 3.387478 2.921039 2.294102 0.000000 16 H 4.243551 4.340424 2.377147 2.923556 1.756797 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): 4.5044445 3.7283690 2.3603580 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 228.8071270493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-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_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000106 0.000112 Rot= 1.000000 -0.000008 -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=4724462. 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) = -231.650699386 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700883. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.56D-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 0.025312973 -0.000211888 -0.000900389 2 6 -0.002978918 -0.000144032 0.001227817 3 6 -0.019874348 0.000679032 -0.000541063 4 6 0.019871246 0.000598361 -0.000594053 5 6 0.002970308 -0.000160756 0.001158086 6 6 -0.025305966 -0.000117120 -0.000935120 7 1 0.003937707 -0.000324588 -0.000315619 8 1 0.000628282 -0.000484591 -0.000134743 9 1 -0.000629039 -0.000486198 -0.000139556 10 1 -0.000697818 0.000358842 0.000321777 11 1 -0.003930352 -0.000312928 -0.000311696 12 1 0.000691205 0.000348599 0.000326573 13 1 -0.001311739 0.000229715 0.000056263 14 1 -0.000439037 -0.000093866 0.000360538 15 1 0.000437640 -0.000105109 0.000361440 16 1 0.001317857 0.000226528 0.000059747 ------------------------------------------------------------------- Cartesian Forces: Max 0.025312973 RMS 0.006666311 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 = 0.000003025 at pt 28 Maximum DWI gradient std dev = 0.003933671 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 2.90440 # 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 1.296711 1.195933 -0.183940 2 6 0 1.373639 0.027843 0.417064 3 6 0 0.831745 -1.226917 -0.202709 4 6 0 -0.835966 -1.225022 -0.200258 5 6 0 -1.373571 0.033106 0.416588 6 6 0 -1.292523 1.199316 -0.187444 7 1 0 1.495073 2.119489 0.325661 8 1 0 1.616233 -0.013168 1.464083 9 1 0 -1.616737 -0.004476 1.463592 10 1 0 -1.048767 1.275870 -1.228314 11 1 0 -1.488142 2.124940 0.319442 12 1 0 1.054079 1.276228 -1.224766 13 1 0 1.173489 -2.110064 0.319936 14 1 0 1.139191 -1.306457 -1.237912 15 1 0 -1.146496 -1.307620 -1.234303 16 1 0 -1.178339 -2.105473 0.326497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315886 0.000000 3 C 2.467133 1.500730 0.000000 4 C 3.226391 2.614022 1.667713 0.000000 5 C 2.973753 2.747216 2.614308 1.500801 0.000000 6 C 2.589239 2.974257 3.224803 2.466987 1.315853 7 H 1.073311 2.097161 3.452189 4.110485 3.548293 8 H 2.068816 1.075538 2.206083 3.201858 3.168330 9 H 3.555772 3.168377 3.204057 2.206294 1.075527 10 H 2.568731 3.183221 3.294257 2.712314 2.087023 11 H 2.978566 3.549245 4.109679 3.452198 2.097220 12 H 1.071745 2.087148 2.712888 3.298201 3.183218 13 H 3.346444 2.149451 1.081618 2.256504 3.330171 14 H 2.719857 2.138753 1.082818 2.232622 3.293292 15 H 3.652438 3.295688 2.232517 1.082821 2.138820 16 H 4.157608 3.327437 2.256625 1.081613 2.149362 6 7 8 9 10 6 C 0.000000 7 H 2.980048 0.000000 8 H 3.557882 2.420519 0.000000 9 H 2.068852 3.935667 3.232981 0.000000 10 H 1.071768 3.098008 4.001606 3.034507 0.000000 11 H 1.073304 2.983227 3.939398 2.420749 1.819209 12 H 2.566806 1.819173 3.034545 4.000090 2.102849 13 H 4.158202 4.241765 2.429417 3.677881 4.335903 14 H 3.646315 3.782660 3.033305 4.072888 3.384622 15 H 2.720655 4.599614 4.073029 3.032811 2.585345 16 H 3.346462 4.999744 3.671713 2.428861 3.723938 11 12 13 14 15 11 H 0.000000 12 H 3.093183 0.000000 13 H 5.001954 3.723887 0.000000 14 H 4.593770 2.584120 1.753240 0.000000 15 H 3.783294 3.393949 2.905496 2.285691 0.000000 16 H 4.241748 4.338895 2.351842 2.908049 1.753192 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): 4.5082849 3.7049451 2.3518681 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 228.7408309521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000112 0.000091 Rot= 1.000000 -0.000026 -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=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) = -231.654630771 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-05 9.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.023151492 -0.000486413 -0.000814279 2 6 -0.002164758 -0.000263730 0.000971162 3 6 -0.013825678 0.001083374 -0.000255046 4 6 0.013824196 0.001014825 -0.000284352 5 6 0.002155795 -0.000276594 0.000903713 6 6 -0.023145584 -0.000398050 -0.000849285 7 1 0.003777115 -0.000453657 -0.000303518 8 1 0.000540774 -0.000460972 -0.000128639 9 1 -0.000541014 -0.000461405 -0.000133035 10 1 -0.000864948 0.000394231 0.000259894 11 1 -0.003771627 -0.000441953 -0.000299753 12 1 0.000859941 0.000384167 0.000264854 13 1 -0.000933747 0.000215499 0.000062830 14 1 -0.000343126 -0.000025137 0.000267406 15 1 0.000341716 -0.000037756 0.000269174 16 1 0.000939452 0.000213570 0.000068875 ------------------------------------------------------------------- Cartesian Forces: Max 0.023151492 RMS 0.005596910 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.004629996 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 = 0.29019 NET REACTION COORDINATE UP TO THIS POINT = 3.19459 # 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 1.321101 1.195244 -0.184835 2 6 0 1.371825 0.027462 0.418047 3 6 0 0.819329 -1.225616 -0.202862 4 6 0 -0.823551 -1.223791 -0.200431 5 6 0 -1.371767 0.032714 0.417499 6 6 0 -1.316907 1.198722 -0.188379 7 1 0 1.543119 2.114610 0.322787 8 1 0 1.622860 -0.018729 1.462836 9 1 0 -1.623365 -0.010034 1.462289 10 1 0 -1.060654 1.280910 -1.226023 11 1 0 -1.536120 2.120204 0.316603 12 1 0 1.065908 1.281140 -1.222415 13 1 0 1.163605 -2.107487 0.320733 14 1 0 1.135693 -1.306381 -1.235404 15 1 0 -1.143021 -1.307717 -1.231768 16 1 0 -1.168381 -2.102914 0.327389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315201 0.000000 3 C 2.472380 1.503657 0.000000 4 C 3.232879 2.601504 1.642883 0.000000 5 C 2.994298 2.743597 2.601758 1.503723 0.000000 6 C 2.638013 2.994809 3.231273 2.472269 1.315169 7 H 1.073408 2.096330 3.457931 4.125506 3.583269 8 H 2.068722 1.075517 2.208345 3.194301 3.172250 9 H 3.582679 3.172225 3.196423 2.208517 1.075507 10 H 2.600802 3.192343 3.296039 2.716907 2.087091 11 H 3.044783 3.584131 4.124620 3.457944 2.096379 12 H 1.071949 2.087201 2.717372 3.299876 3.192200 13 H 3.344912 2.147285 1.081838 2.236363 3.319327 14 H 2.719595 2.137474 1.082937 2.217347 3.288255 15 H 3.665076 3.290751 2.217252 1.082940 2.137560 16 H 4.163862 3.316530 2.236473 1.081832 2.147183 6 7 8 9 10 6 C 0.000000 7 H 3.046291 0.000000 8 H 3.584820 2.420167 0.000000 9 H 2.068746 3.979849 3.246237 0.000000 10 H 1.071973 3.142213 4.015007 3.034831 0.000000 11 H 1.073401 3.079250 3.983471 2.420355 1.819389 12 H 2.598814 1.819355 3.034869 4.013347 2.126565 13 H 4.164511 4.239120 2.424505 3.670104 4.338320 14 H 3.658832 3.781154 3.029171 4.070684 3.393834 15 H 2.720502 4.619990 4.070931 3.028639 2.589944 16 H 3.344978 5.013957 3.663891 2.423872 3.724911 11 12 13 14 15 11 H 0.000000 12 H 3.137380 0.000000 13 H 5.016164 3.724734 0.000000 14 H 4.613978 2.588494 1.750460 0.000000 15 H 3.781881 3.403180 2.893166 2.278718 0.000000 16 H 4.239113 4.341171 2.332000 2.895781 1.750415 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): 4.5144968 3.6716239 2.3399877 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 228.5863769721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000117 0.000063 Rot= 1.000000 -0.000046 -0.000002 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=4724449. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657995298 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 9.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020939471 -0.000706219 -0.000702929 2 6 -0.001093048 -0.000214829 0.000792466 3 6 -0.008683102 0.001260062 -0.000087242 4 6 0.008682870 0.001202562 -0.000096016 5 6 0.001084555 -0.000222280 0.000729322 6 6 -0.020934483 -0.000625308 -0.000738607 7 1 0.003456321 -0.000548275 -0.000281191 8 1 0.000450985 -0.000401580 -0.000102387 9 1 -0.000451056 -0.000400833 -0.000106352 10 1 -0.000991254 0.000385614 0.000196654 11 1 -0.003452610 -0.000537152 -0.000277866 12 1 0.000987565 0.000376093 0.000201563 13 1 -0.000586590 0.000188159 0.000051372 14 1 -0.000221896 0.000035069 0.000179463 15 1 0.000220146 0.000021659 0.000182133 16 1 0.000592125 0.000187258 0.000059617 ------------------------------------------------------------------- Cartesian Forces: Max 0.020939471 RMS 0.004709775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000887 at pt 26 Maximum DWI gradient std dev = 0.005439776 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29011 NET REACTION COORDINATE UP TO THIS POINT = 3.48470 # 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 1.346627 1.194202 -0.185774 2 6 0 1.371136 0.027096 0.419027 3 6 0 0.810623 -1.223975 -0.202903 4 6 0 -0.814844 -1.222218 -0.200473 5 6 0 -1.371089 0.032343 0.418403 6 6 0 -1.342427 1.197779 -0.189364 7 1 0 1.593412 2.108301 0.320043 8 1 0 1.629241 -0.024146 1.461843 9 1 0 -1.629746 -0.015430 1.461236 10 1 0 -1.076067 1.286340 -1.224188 11 1 0 -1.586357 2.114050 0.313890 12 1 0 1.081271 1.286431 -1.220511 13 1 0 1.156756 -2.104929 0.321351 14 1 0 1.133279 -1.305471 -1.233497 15 1 0 -1.140639 -1.307017 -1.229816 16 1 0 -1.161449 -2.100365 0.328148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314733 0.000000 3 C 2.476928 1.505374 0.000000 4 C 3.242107 2.592890 1.625470 0.000000 5 C 3.016774 2.742231 2.593111 1.505437 0.000000 6 C 2.689058 3.017294 3.240478 2.476864 1.314703 7 H 1.073467 2.095381 3.462701 4.142825 3.620435 8 H 2.068547 1.075504 2.209322 3.189392 3.177096 9 H 3.610353 3.176996 3.191448 2.209452 1.075494 10 H 2.637468 3.205411 3.302167 2.721966 2.087499 11 H 3.114189 3.621214 4.141859 3.462728 2.095415 12 H 1.072194 2.087590 2.722300 3.305912 3.205129 13 H 3.343276 2.145002 1.082003 2.222316 3.311699 14 H 2.718751 2.136153 1.082992 2.206638 3.284871 15 H 3.678669 3.287485 2.206551 1.082996 2.136262 16 H 4.172377 3.308827 2.222418 1.081996 2.144886 6 7 8 9 10 6 C 0.000000 7 H 3.115718 0.000000 8 H 3.612533 2.419158 0.000000 9 H 2.068553 4.025085 3.258999 0.000000 10 H 1.072218 3.191613 4.031232 3.035238 0.000000 11 H 1.073461 3.179780 4.028616 2.419291 1.819666 12 H 2.635420 1.819634 3.035277 4.029420 2.157342 13 H 4.173084 4.235798 2.419426 3.664688 4.344525 14 H 3.672274 3.778763 3.025331 4.069410 3.405699 15 H 2.719791 4.641282 4.069769 3.024762 2.594166 16 H 3.343400 5.030129 3.658401 2.418707 3.726501 11 12 13 14 15 11 H 0.000000 12 H 3.186782 0.000000 13 H 5.032346 3.726173 0.000000 14 H 4.635078 2.592456 1.748496 0.000000 15 H 3.779601 3.415105 2.884581 2.273921 0.000000 16 H 4.235804 4.347243 2.318220 2.887277 1.748453 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): 4.5226681 3.6286680 2.3246755 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 228.3288152771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000121 0.000030 Rot= 1.000000 -0.000063 -0.000002 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=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660887454 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.018758096 -0.000858893 -0.000588870 2 6 0.000021598 -0.000098929 0.000681969 3 6 -0.005025012 0.001291214 -0.000015638 4 6 0.005025708 0.001242460 -0.000008654 5 6 -0.000029209 -0.000100368 0.000624877 6 6 -0.018753771 -0.000786198 -0.000625519 7 1 0.003035279 -0.000585194 -0.000249315 8 1 0.000369063 -0.000325937 -0.000063269 9 1 -0.000369277 -0.000324174 -0.000066820 10 1 -0.001072390 0.000337769 0.000134175 11 1 -0.003033066 -0.000575148 -0.000246858 12 1 0.001069768 0.000329157 0.000138872 13 1 -0.000331605 0.000153825 0.000026588 14 1 -0.000123342 0.000080241 0.000109294 15 1 0.000121131 0.000066565 0.000112718 16 1 0.000337028 0.000153610 0.000036452 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758096 RMS 0.004038497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 21 Maximum DWI gradient std dev = 0.006147123 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 3.77487 # 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 1.372838 1.192826 -0.186727 2 6 0 1.371870 0.026816 0.420049 3 6 0 0.804944 -1.222081 -0.202900 4 6 0 -0.809163 -1.220392 -0.200451 5 6 0 -1.371835 0.032066 0.419345 6 6 0 -1.368632 1.196505 -0.190372 7 1 0 1.643692 2.100982 0.317517 8 1 0 1.635215 -0.029085 1.461312 9 1 0 -1.635726 -0.020331 1.460644 10 1 0 -1.094842 1.291549 -1.222958 11 1 0 -1.636595 2.106888 0.311381 12 1 0 1.100007 1.291499 -1.219203 13 1 0 1.152424 -2.102549 0.321556 14 1 0 1.131805 -1.303764 -1.232182 15 1 0 -1.139210 -1.305550 -1.228438 16 1 0 -1.157024 -2.097985 0.328537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314442 0.000000 3 C 2.480835 1.506392 0.000000 4 C 3.253450 2.587944 1.614110 0.000000 5 C 3.041039 2.743710 2.588134 1.506451 0.000000 6 C 2.741475 3.041568 3.251791 2.480825 1.314414 7 H 1.073485 2.094412 3.466566 4.161287 3.658440 8 H 2.068319 1.075503 2.209569 3.186794 3.183047 9 H 3.638274 3.182876 3.188801 2.209658 1.075494 10 H 2.678239 3.222373 3.311803 2.727083 2.088106 11 H 3.184384 3.659149 4.160244 3.466613 2.094432 12 H 1.072464 2.088176 2.727273 3.315476 3.221958 13 H 3.341621 2.142908 1.082137 2.213260 3.307269 14 H 2.717358 2.134933 1.083019 2.199722 3.283321 15 H 3.692889 3.286066 2.199642 1.083024 2.135069 16 H 4.182718 3.304309 2.213357 1.082129 2.142779 6 7 8 9 10 6 C 0.000000 7 H 3.185926 0.000000 8 H 3.640499 2.417752 0.000000 9 H 2.068304 4.069556 3.270953 0.000000 10 H 1.072487 3.244658 4.050012 3.035672 0.000000 11 H 1.073479 3.280297 4.073017 2.417823 1.820019 12 H 2.676134 1.819990 3.035713 4.048050 2.194852 13 H 4.183486 4.232143 2.414826 3.661549 4.353807 14 H 3.686312 3.775696 3.022108 4.069120 3.419604 15 H 2.718547 4.662507 4.069589 3.021503 2.597484 16 H 3.341812 5.047320 3.655150 2.414015 3.728263 11 12 13 14 15 11 H 0.000000 12 H 3.239835 0.000000 13 H 5.049564 3.727768 0.000000 14 H 4.656090 2.595490 1.747165 0.000000 15 H 3.776662 3.429117 2.879110 2.271019 0.000000 16 H 4.232167 4.356407 2.309463 2.881903 1.747123 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): 4.5323631 3.5780942 2.3065592 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 227.9783973771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000127 -0.000007 Rot= 1.000000 -0.000074 -0.000002 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=4724310. 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) = -231.663399906 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700694. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 9.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016679674 -0.000963267 -0.000489333 2 6 0.000955071 0.000003582 0.000613523 3 6 -0.002805674 0.001273471 -0.000000347 4 6 0.002807070 0.001231122 0.000017851 5 6 -0.000961780 0.000007663 0.000563526 6 6 -0.016675785 -0.000899160 -0.000527109 7 1 0.002589615 -0.000565631 -0.000210827 8 1 0.000298654 -0.000253541 -0.000023097 9 1 -0.000299214 -0.000251029 -0.000026267 10 1 -0.001107196 0.000265932 0.000077712 11 1 -0.002588512 -0.000556896 -0.000209607 12 1 0.001105456 0.000258508 0.000082140 13 1 -0.000178492 0.000121485 -0.000002682 14 1 -0.000065883 0.000109841 0.000061144 15 1 0.000063233 0.000096266 0.000065123 16 1 0.000183763 0.000121654 0.000008251 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679674 RMS 0.003527070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000311 at pt 71 Maximum DWI gradient std dev = 0.006520299 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 4.06518 # 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 1.399388 1.191130 -0.187675 2 6 0 1.374030 0.026626 0.421138 3 6 0 0.801307 -1.219943 -0.202901 4 6 0 -0.805523 -1.218321 -0.200413 5 6 0 -1.374006 0.031887 0.420357 6 6 0 -1.395176 1.194909 -0.191384 7 1 0 1.692446 2.093104 0.315228 8 1 0 1.640676 -0.033436 1.461344 9 1 0 -1.641201 -0.024625 1.460613 10 1 0 -1.116620 1.296023 -1.222409 11 1 0 -1.685322 2.099169 0.309088 12 1 0 1.121757 1.295837 -1.218568 13 1 0 1.149726 -2.100390 0.321212 14 1 0 1.130871 -1.301338 -1.231363 15 1 0 -1.138333 -1.303397 -1.227536 16 1 0 -1.154222 -2.095819 0.328421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314292 0.000000 3 C 2.484191 1.507106 0.000000 4 C 3.266075 2.585860 1.606833 0.000000 5 C 3.066800 2.748041 2.586023 1.507165 0.000000 6 C 2.794569 3.067339 3.264380 2.484240 1.314266 7 H 1.073476 2.093546 3.469707 4.179865 3.696322 8 H 2.068101 1.075516 2.209536 3.185793 3.190020 9 H 3.666073 3.189789 3.187775 2.209587 1.075509 10 H 2.722494 3.242831 3.323841 2.731882 2.088772 11 H 3.253728 3.696975 4.178750 3.469780 2.093550 12 H 1.072746 2.088821 2.731925 3.327468 3.242295 13 H 3.339970 2.141144 1.082256 2.207519 3.305399 14 H 2.715471 2.133864 1.083038 2.195307 3.283303 15 H 3.707290 3.286191 2.195232 1.083043 2.134028 16 H 4.194199 3.302336 2.207612 1.082247 2.141002 6 7 8 9 10 6 C 0.000000 7 H 3.255276 0.000000 8 H 3.668343 2.416285 0.000000 9 H 2.068063 4.112164 3.281889 0.000000 10 H 1.072768 3.300079 4.070954 3.036100 0.000000 11 H 1.073472 3.377780 4.115575 2.416290 1.820425 12 H 2.720340 1.820398 3.036144 4.068854 2.238380 13 H 4.195031 4.228472 2.411065 3.660098 4.365170 14 H 3.700503 3.772207 3.019627 4.069535 3.434760 15 H 2.716820 4.682910 4.070107 3.018986 2.599515 16 H 3.340232 5.064659 3.653545 2.410156 3.729756 11 12 13 14 15 11 H 0.000000 12 H 3.295264 0.000000 13 H 5.066946 3.729084 0.000000 14 H 4.676257 2.597223 1.746232 0.000000 15 H 3.773309 3.444431 2.875593 2.269208 0.000000 16 H 4.228518 4.367675 2.303963 2.878501 1.746192 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): 4.5434147 3.5224794 2.2865529 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 227.5611306998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000135 -0.000043 Rot= 1.000000 -0.000079 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665599312 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014749494 -0.001040875 -0.000409128 2 6 0.001586418 0.000066683 0.000565715 3 6 -0.001589961 0.001259520 -0.000009399 4 6 0.001591850 0.001221809 0.000016868 5 6 -0.001592417 0.000075132 0.000523065 6 6 -0.014745831 -0.000985364 -0.000448147 7 1 0.002175406 -0.000512504 -0.000171615 8 1 0.000236824 -0.000193717 0.000009948 9 1 -0.000237809 -0.000190706 0.000007147 10 1 -0.001102031 0.000187674 0.000031661 11 1 -0.002175042 -0.000505064 -0.000171798 12 1 0.001101046 0.000181584 0.000035856 13 1 -0.000099654 0.000096511 -0.000028895 14 1 -0.000040994 0.000127871 0.000030790 15 1 0.000037957 0.000114577 0.000035187 16 1 0.000104743 0.000096868 -0.000017254 ------------------------------------------------------------------- Cartesian Forces: Max 0.014749494 RMS 0.003109149 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 = 0.000000457 at pt 69 Maximum DWI gradient std dev = 0.006498897 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 4.35561 # 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 1.426075 1.189106 -0.188612 2 6 0 1.377394 0.026501 0.422314 3 6 0 0.798907 -1.217523 -0.202932 4 6 0 -0.803120 -1.215971 -0.200387 5 6 0 -1.377382 0.031782 0.421458 6 6 0 -1.421857 1.192983 -0.192397 7 1 0 1.739036 2.084980 0.313162 8 1 0 1.645484 -0.037217 1.461957 9 1 0 -1.646036 -0.028333 1.461164 10 1 0 -1.141018 1.299440 -1.222555 11 1 0 -1.731896 2.091201 0.306989 12 1 0 1.146140 1.299131 -1.218619 13 1 0 1.147917 -2.098405 0.320284 14 1 0 1.130124 -1.298251 -1.230935 15 1 0 -1.137660 -1.300612 -1.227003 16 1 0 -1.152297 -2.093822 0.327766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314249 0.000000 3 C 2.487048 1.507705 0.000000 4 C 3.279305 2.585755 1.602030 0.000000 5 C 3.093697 2.754781 2.585897 1.507765 0.000000 6 C 2.847937 3.094245 3.277567 2.487159 1.314224 7 H 1.073458 2.092854 3.472279 4.197924 3.733552 8 H 2.067942 1.075542 2.209450 3.185672 3.197674 9 H 3.693478 3.197396 3.187653 2.209466 1.075535 10 H 2.769690 3.266246 3.337371 2.736109 2.089403 11 H 3.321472 3.734162 4.196741 3.472382 2.092842 12 H 1.073026 2.089432 2.736008 3.340980 3.265608 13 H 3.338274 2.139695 1.082366 2.203709 3.305309 14 H 2.713111 2.132918 1.083056 2.192311 3.284353 15 H 3.721517 3.287396 2.192241 1.083062 2.133112 16 H 4.206218 3.302127 2.203801 1.082356 2.139541 6 7 8 9 10 6 C 0.000000 7 H 3.323024 0.000000 8 H 3.695789 2.414995 0.000000 9 H 2.067882 4.152434 3.291532 0.000000 10 H 1.073046 3.357114 4.093636 3.036506 0.000000 11 H 1.073455 3.470943 4.155816 2.414935 1.820859 12 H 2.767491 1.820835 3.036554 4.091411 2.287162 13 H 4.207115 4.224948 2.408212 3.659642 4.377777 14 H 3.714487 3.768457 3.017859 4.070276 3.450530 15 H 2.714626 4.702098 4.070942 3.017181 2.600058 16 H 3.338611 5.081575 3.652889 2.407201 3.730664 11 12 13 14 15 11 H 0.000000 12 H 3.352305 0.000000 13 H 5.083925 3.729809 0.000000 14 H 4.695184 2.597461 1.745521 0.000000 15 H 3.769700 3.460416 2.873054 2.267789 0.000000 16 H 4.225019 4.380212 2.300231 2.876096 1.745482 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): 4.5558987 3.4640372 2.2655003 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 227.1046841247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000145 -0.000078 Rot= 1.000000 -0.000079 -0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724208. 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) = -231.667530932 A.U. after 10 cycles NFock= 10 Conv=0.70D-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=4700553. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012990592 -0.001100152 -0.000345457 2 6 0.001909299 0.000101637 0.000529241 3 6 -0.000944730 0.001252328 -0.000028753 4 6 0.000946829 0.001217947 0.000003847 5 6 -0.001914802 0.000113165 0.000493594 6 6 -0.012986916 -0.001052954 -0.000385889 7 1 0.001817407 -0.000449155 -0.000136230 8 1 0.000178632 -0.000146153 0.000034180 9 1 -0.000180012 -0.000142809 0.000031750 10 1 -0.001068314 0.000115116 -0.000002768 11 1 -0.001817482 -0.000442853 -0.000137797 12 1 0.001067980 0.000110383 0.000001287 13 1 -0.000062088 0.000079351 -0.000048937 14 1 -0.000032841 0.000138679 0.000011960 15 1 0.000029428 0.000125686 0.000016719 16 1 0.000067018 0.000079786 -0.000036747 ------------------------------------------------------------------- Cartesian Forces: Max 0.012990592 RMS 0.002747053 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006258441 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 4.64608 # 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 1.452793 1.186738 -0.189540 2 6 0 1.381633 0.026425 0.423593 3 6 0 0.797238 -1.214792 -0.203019 4 6 0 -0.801446 -1.213313 -0.200396 5 6 0 -1.381635 0.031734 0.422668 6 6 0 -1.448566 1.190710 -0.193416 7 1 0 1.783360 2.076767 0.311305 8 1 0 1.649406 -0.040456 1.463154 9 1 0 -1.649996 -0.031481 1.462299 10 1 0 -1.167734 1.301645 -1.223381 11 1 0 -1.776214 2.083140 0.305064 12 1 0 1.172855 1.301231 -1.219339 13 1 0 1.146549 -2.096517 0.318789 14 1 0 1.129375 -1.294521 -1.230823 15 1 0 -1.137006 -1.297218 -1.226761 16 1 0 -1.150801 -2.091919 0.326595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314277 0.000000 3 C 2.489434 1.508237 0.000000 4 C 3.292713 2.586919 1.598688 0.000000 5 C 3.121348 2.763273 2.587045 1.508300 0.000000 6 C 2.901364 3.121904 3.290922 2.489606 1.314254 7 H 1.073439 2.092343 3.474382 4.215174 3.769848 8 H 2.067864 1.075575 2.209386 3.185854 3.205469 9 H 3.720206 3.205158 3.187863 2.209371 1.075569 10 H 2.819432 3.292109 3.351822 2.739649 2.089953 11 H 3.387427 3.770428 4.213925 3.474516 2.092317 12 H 1.073294 2.089963 2.739410 3.355449 3.291386 13 H 3.336458 2.138488 1.082470 2.200975 3.306351 14 H 2.710261 2.132047 1.083075 2.190079 3.286054 15 H 3.735362 3.289262 2.190010 1.083082 2.132269 16 H 4.218376 3.303031 2.201068 1.082459 2.138321 6 7 8 9 10 6 C 0.000000 7 H 3.388980 0.000000 8 H 3.722556 2.413987 0.000000 9 H 2.067781 4.190159 3.299414 0.000000 10 H 1.073313 3.415411 4.117643 3.036887 0.000000 11 H 1.073437 3.559585 4.193531 2.413866 1.821298 12 H 2.817193 1.821276 3.036938 4.115312 2.340592 13 H 4.219341 4.221598 2.406205 3.659598 4.391094 14 H 3.728051 3.764497 3.016724 4.071005 3.466532 15 H 2.711947 4.719954 4.071754 3.016007 2.599047 16 H 3.336874 5.097792 3.652591 2.405083 3.730816 11 12 13 14 15 11 H 0.000000 12 H 3.410600 0.000000 13 H 5.100223 3.729776 0.000000 14 H 4.712747 2.596141 1.744933 0.000000 15 H 3.765886 3.476701 2.870928 2.266386 0.000000 16 H 4.221697 4.393490 2.297368 2.874126 1.744894 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): 4.5699358 3.4043889 2.2440432 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 226.6309843879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000154 -0.000108 Rot= 1.000000 -0.000076 -0.000002 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=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669228742 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011411703 -0.001141164 -0.000293496 2 6 0.001980685 0.000127590 0.000500915 3 6 -0.000592216 0.001235844 -0.000054815 4 6 0.000594136 0.001203691 -0.000016681 5 6 -0.001985827 0.000141070 0.000471572 6 6 -0.011407742 -0.001101799 -0.000335586 7 1 0.001518118 -0.000388425 -0.000106000 8 1 0.000120455 -0.000106978 0.000051223 9 1 -0.000122130 -0.000103387 0.000049176 10 1 -0.001018183 0.000053418 -0.000026699 11 1 -0.001518395 -0.000383058 -0.000108823 12 1 0.001018391 0.000049982 -0.000022670 13 1 -0.000043471 0.000067939 -0.000062944 14 1 -0.000030417 0.000144839 -0.000000037 15 1 0.000026590 0.000132056 0.000005079 16 1 0.000048303 0.000068382 -0.000050215 ------------------------------------------------------------------- Cartesian Forces: Max 0.011411703 RMS 0.002424982 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006006150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 4.93659 # 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 1.479493 1.184015 -0.190462 2 6 0 1.386390 0.026406 0.424998 3 6 0 0.796017 -1.211750 -0.203191 4 6 0 -0.800221 -1.210350 -0.200466 5 6 0 -1.386406 0.031752 0.424007 6 6 0 -1.475254 1.188074 -0.194445 7 1 0 1.825537 2.068529 0.309661 8 1 0 1.652093 -0.043129 1.464954 9 1 0 -1.652735 -0.034044 1.464040 10 1 0 -1.196596 1.302577 -1.224870 11 1 0 -1.818391 2.075051 0.303309 12 1 0 1.201729 1.302080 -1.220707 13 1 0 1.145414 -2.094663 0.316755 14 1 0 1.128565 -1.290148 -1.230984 15 1 0 -1.136317 -1.293225 -1.226760 16 1 0 -1.149520 -2.090046 0.324944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314350 0.000000 3 C 2.491383 1.508706 0.000000 4 C 3.306082 2.588830 1.596241 0.000000 5 C 3.149390 2.772802 2.588946 1.508773 0.000000 6 C 2.954752 3.149951 3.304225 2.491615 1.314328 7 H 1.073421 2.091988 3.476083 4.231533 3.805011 8 H 2.067867 1.075612 2.209354 3.185885 3.212733 9 H 3.745917 3.212405 3.187952 2.209311 1.075606 10 H 2.871499 3.320013 3.366923 2.742502 2.090411 11 H 3.451636 3.805572 4.230216 3.476251 2.091949 12 H 1.073545 2.090404 2.742131 3.370608 3.319226 13 H 3.334458 2.137457 1.082570 2.198868 3.308059 14 H 2.706903 2.131213 1.083095 2.188276 3.288084 15 H 3.748745 3.291471 2.188205 1.083101 2.131464 16 H 4.230464 3.304576 2.198964 1.082557 2.137277 6 7 8 9 10 6 C 0.000000 7 H 3.453193 0.000000 8 H 3.748301 2.413272 0.000000 9 H 2.067763 4.225136 3.304840 0.000000 10 H 1.073562 3.474874 4.142596 3.037244 0.000000 11 H 1.073420 3.643939 4.228518 2.413093 1.821723 12 H 2.869224 1.821704 3.037300 4.140176 2.398329 13 H 4.231500 4.218387 2.404969 3.659515 4.404867 14 H 3.741106 3.760328 3.016160 4.071435 3.482619 15 H 2.708763 4.736512 4.072258 3.015398 2.596502 16 H 3.334957 5.113212 3.652194 2.403728 3.730151 11 12 13 14 15 11 H 0.000000 12 H 3.470048 0.000000 13 H 5.115744 3.728918 0.000000 14 H 4.728972 2.593281 1.744427 0.000000 15 H 3.761864 3.493151 2.868978 2.264887 0.000000 16 H 4.218517 4.407259 2.294953 2.872355 1.744386 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): 4.5855610 3.3446666 2.2226309 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 226.1551340207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000159 -0.000133 Rot= 1.000000 -0.000072 -0.000002 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=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.670721028 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010011199 -0.001164030 -0.000248746 2 6 0.001873803 0.000157145 0.000477946 3 6 -0.000388016 0.001198738 -0.000086334 4 6 0.000389303 0.001167793 -0.000042953 5 6 -0.001878602 0.000171723 0.000454053 6 6 -0.010006686 -0.001131910 -0.000292800 7 1 0.001270201 -0.000334425 -0.000080127 8 1 0.000060838 -0.000072714 0.000062797 9 1 -0.000062669 -0.000068905 0.000061141 10 1 -0.000961644 0.000002984 -0.000041850 11 1 -0.001270489 -0.000329793 -0.000084045 12 1 0.000962266 0.000000753 -0.000037732 13 1 -0.000032533 0.000060040 -0.000072099 14 1 -0.000028778 0.000147449 -0.000007993 15 1 0.000024463 0.000134715 -0.000002506 16 1 0.000037343 0.000060436 -0.000058752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010011199 RMS 0.002136896 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005874302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 5.22711 # 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 1.506152 1.180928 -0.191374 2 6 0 1.391318 0.026475 0.426546 3 6 0 0.795085 -1.208425 -0.203481 4 6 0 -0.799288 -1.207113 -0.200625 5 6 0 -1.391348 0.031863 0.425495 6 6 0 -1.501898 1.185068 -0.195486 7 1 0 1.865706 2.060292 0.308264 8 1 0 1.653101 -0.045155 1.467395 9 1 0 -1.653804 -0.035935 1.466425 10 1 0 -1.227569 1.302203 -1.227014 11 1 0 -1.858560 2.066963 0.301754 12 1 0 1.232728 1.301653 -1.222711 13 1 0 1.144437 -2.092800 0.314208 14 1 0 1.127702 -1.285140 -1.231399 15 1 0 -1.135608 -1.288648 -1.226972 16 1 0 -1.148376 -2.088160 0.322855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314448 0.000000 3 C 2.492944 1.509108 0.000000 4 C 3.319319 2.591107 1.594376 0.000000 5 C 3.177481 2.782672 2.591219 1.509180 0.000000 6 C 3.008056 3.178044 3.317379 2.493234 1.314428 7 H 1.073405 2.091757 3.477445 4.247010 3.838837 8 H 2.067943 1.075652 2.209347 3.185380 3.218720 9 H 3.770196 3.218387 3.187535 2.209279 1.075647 10 H 2.925831 3.349673 3.382603 2.744734 2.090783 11 H 3.514188 3.839384 4.245617 3.477645 2.091705 12 H 1.073775 2.090761 2.744241 3.386393 3.348840 13 H 3.332229 2.136562 1.082667 2.197171 3.310104 14 H 2.703029 2.130400 1.083113 2.186749 3.290199 15 H 3.761671 3.293786 2.186675 1.083120 2.130681 16 H 4.242391 3.306429 2.197272 1.082653 2.136368 6 7 8 9 10 6 C 0.000000 7 H 3.515756 0.000000 8 H 3.772617 2.412818 0.000000 9 H 2.067819 4.257048 3.306918 0.000000 10 H 1.073791 3.535551 4.168149 3.037582 0.000000 11 H 1.073404 3.724277 4.260460 2.412585 1.822125 12 H 2.923519 1.822108 3.037643 4.165653 2.460300 13 H 4.243501 4.215263 2.404460 3.659023 4.419030 14 H 3.753643 3.755945 3.016139 4.071307 3.498809 15 H 2.705070 4.751866 4.072197 3.015329 2.592483 16 H 3.332818 5.127821 3.651316 2.403089 3.728663 11 12 13 14 15 11 H 0.000000 12 H 3.530687 0.000000 13 H 5.130475 3.727229 0.000000 14 H 4.743934 2.588939 1.743988 0.000000 15 H 3.757631 3.509800 2.867142 2.263317 0.000000 16 H 4.215430 4.421455 2.292834 2.870727 1.743946 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): 4.6027094 3.2856773 2.2015794 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 225.6871784321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000159 -0.000153 Rot= 1.000000 -0.000066 -0.000002 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=4723913. 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) = -231.672032851 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700160. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008780313 -0.001171844 -0.000207901 2 6 0.001654552 0.000194953 0.000457158 3 6 -0.000263116 0.001139910 -0.000121583 4 6 0.000263321 0.001109228 -0.000072976 5 6 -0.001658926 0.000210062 0.000437836 6 6 -0.008775033 -0.001146346 -0.000254277 7 1 0.001064459 -0.000287207 -0.000057325 8 1 0.000000141 -0.000041225 0.000069483 9 1 -0.000001973 -0.000037186 0.000068217 10 1 -0.000905537 -0.000037968 -0.000049396 11 1 -0.001064602 -0.000283121 -0.000062185 12 1 0.000906432 -0.000039090 -0.000045085 13 1 -0.000024623 0.000054167 -0.000077541 14 1 -0.000026458 0.000147041 -0.000013429 15 1 0.000021563 0.000134159 -0.000007551 16 1 0.000029487 0.000054469 -0.000063445 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780313 RMS 0.001880312 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 = 0.000000463 at pt 68 Maximum DWI gradient std dev = 0.005954372 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 5.51763 # 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 1.532757 1.177474 -0.192268 2 6 0 1.396090 0.026671 0.428251 3 6 0 0.794350 -1.204864 -0.203927 4 6 0 -0.798555 -1.203652 -0.200905 5 6 0 -1.396137 0.032110 0.427145 6 6 0 -1.528483 1.181685 -0.196535 7 1 0 1.903948 2.052080 0.307177 8 1 0 1.651925 -0.046406 1.470522 9 1 0 -1.652695 -0.037024 1.469503 10 1 0 -1.260719 1.300491 -1.229811 11 1 0 -1.896794 2.058902 0.300456 12 1 0 1.265916 1.299922 -1.225342 13 1 0 1.143608 -2.090901 0.311176 14 1 0 1.126822 -1.279515 -1.232060 15 1 0 -1.134927 -1.283523 -1.227384 16 1 0 -1.147351 -2.086234 0.320372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314560 0.000000 3 C 2.494176 1.509443 0.000000 4 C 3.332395 2.593454 1.592909 0.000000 5 C 3.205300 2.792232 2.593567 1.509523 0.000000 6 C 3.061246 3.205861 3.330349 2.494524 1.314540 7 H 1.073388 2.091616 3.478522 4.261627 3.871076 8 H 2.068080 1.075696 2.209353 3.183982 3.222651 9 H 3.792570 3.222321 3.186259 2.209262 1.075691 10 H 2.982472 3.380891 3.398905 2.746448 2.091084 11 H 3.575123 3.871612 4.260144 3.478757 2.091553 12 H 1.073984 2.091049 2.745836 3.402851 3.380028 13 H 3.329740 2.135782 1.082762 2.195777 3.312239 14 H 2.698657 2.129615 1.083129 2.185432 3.292210 15 H 3.774190 3.296026 2.185352 1.083136 2.129926 16 H 4.254124 3.308338 2.195884 1.082746 2.135574 6 7 8 9 10 6 C 0.000000 7 H 3.576715 0.000000 8 H 3.795034 2.412578 0.000000 9 H 2.067936 4.285448 3.304634 0.000000 10 H 1.073999 3.597546 4.193976 3.037908 0.000000 11 H 1.073388 3.800753 4.288914 2.412293 1.822497 12 H 2.980116 1.822482 3.037975 4.191408 2.526639 13 H 4.255310 4.212176 2.404668 3.657792 4.433619 14 H 3.765696 3.751360 3.016661 4.070374 3.515223 15 H 2.700886 4.766118 4.071327 3.015798 2.587075 16 H 3.330428 5.141618 3.649615 2.403151 3.726369 11 12 13 14 15 11 H 0.000000 12 H 3.592609 0.000000 13 H 5.144416 3.724719 0.000000 14 H 4.757719 2.583194 1.743619 0.000000 15 H 3.753204 3.526789 2.865440 2.261758 0.000000 16 H 4.212388 4.436118 2.290982 2.869269 1.743573 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): 4.6212565 3.2280337 2.1811269 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 225.2342259688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000154 -0.000167 Rot= 1.000000 -0.000058 -0.000002 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=4723825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.673187249 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 2.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.007706666 -0.001169438 -0.000169033 2 6 0.001374862 0.000240813 0.000436109 3 6 -0.000184117 0.001064767 -0.000158373 4 6 0.000182856 0.001033509 -0.000104398 5 6 -0.001378644 0.000256171 0.000420544 6 6 -0.007700497 -0.001149960 -0.000218158 7 1 0.000893115 -0.000245800 -0.000036821 8 1 -0.000060080 -0.000011462 0.000070739 9 1 0.000058413 -0.000007148 0.000069842 10 1 -0.000853696 -0.000071765 -0.000049578 11 1 -0.000892992 -0.000242084 -0.000042500 12 1 0.000854703 -0.000071855 -0.000044993 13 1 -0.000018111 0.000049516 -0.000080174 14 1 -0.000023356 0.000144147 -0.000017163 15 1 0.000017784 0.000130907 -0.000010876 16 1 0.000023096 0.000049681 -0.000065168 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706666 RMS 0.001653956 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 = 0.000000426 at pt 69 Maximum DWI gradient std dev = 0.006370631 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 5.80815 # 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 1.559279 1.173652 -0.193123 2 6 0 1.400413 0.027044 0.430116 3 6 0 0.793751 -1.201119 -0.204564 4 6 0 -0.797965 -1.200025 -0.201334 5 6 0 -1.400475 0.032540 0.428961 6 6 0 -1.554979 1.177922 -0.197577 7 1 0 1.940266 2.043925 0.306479 8 1 0 1.648059 -0.046729 1.474365 9 1 0 -1.648893 -0.037148 1.473302 10 1 0 -1.296157 1.297387 -1.233250 11 1 0 -1.933091 2.050900 0.299484 12 1 0 1.301397 1.296842 -1.228579 13 1 0 1.142941 -2.088947 0.307691 14 1 0 1.125970 -1.273312 -1.232968 15 1 0 -1.134330 -1.277905 -1.227982 16 1 0 -1.146452 -2.084251 0.317549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314677 0.000000 3 C 2.495135 1.509716 0.000000 4 C 3.345297 2.595630 1.591720 0.000000 5 C 3.232532 2.800894 2.595746 1.509803 0.000000 6 C 3.114264 3.233089 3.343115 2.495539 1.314657 7 H 1.073373 2.091539 3.479363 4.275394 3.901438 8 H 2.068267 1.075745 2.209357 3.181366 3.223773 9 H 3.812528 3.223449 3.183798 2.209245 1.075740 10 H 3.041494 3.413510 3.415910 2.747746 2.091330 11 H 3.634401 3.901962 4.273799 3.479633 2.091464 12 H 1.074173 2.091282 2.747020 3.420073 3.412625 13 H 3.326966 2.135111 1.082856 2.194631 3.314268 14 H 2.693820 2.128871 1.083142 2.184300 3.293961 15 H 3.786369 3.298046 2.184211 1.083150 2.129216 16 H 4.265641 3.310100 2.194746 1.082838 2.134887 6 7 8 9 10 6 C 0.000000 7 H 3.636038 0.000000 8 H 3.815051 2.412504 0.000000 9 H 2.068103 4.309803 3.296965 0.000000 10 H 1.074187 3.660945 4.219743 3.038227 0.000000 11 H 1.073373 3.873370 4.313355 2.412170 1.822838 12 H 3.039077 1.822825 3.038299 4.217096 2.597558 13 H 4.266908 4.209081 2.405603 3.655525 4.448702 14 H 3.777310 3.746603 3.017737 4.068397 3.532024 15 H 2.696251 4.779358 4.069418 3.016817 2.580377 16 H 3.327765 5.154589 3.646780 2.403922 3.723286 11 12 13 14 15 11 H 0.000000 12 H 3.655885 0.000000 13 H 5.157555 3.721398 0.000000 14 H 4.770393 2.576137 1.743324 0.000000 15 H 3.748615 3.544303 2.863921 2.260310 0.000000 16 H 4.209347 4.451321 2.289418 2.868035 1.743275 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): 4.6410618 3.1722329 2.1614696 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 224.8019004469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000145 -0.000173 Rot= 1.000000 -0.000048 -0.000002 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=4723771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674205849 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.30D-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= 1.41D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006776981 -0.001161487 -0.000131337 2 6 0.001073611 0.000292438 0.000413580 3 6 -0.000133554 0.000980780 -0.000194477 4 6 0.000130534 0.000948243 -0.000134861 5 6 -0.001076557 0.000308043 0.000401075 6 6 -0.006769921 -0.001147474 -0.000183730 7 1 0.000750351 -0.000209404 -0.000018560 8 1 -0.000117661 0.000016903 0.000065350 9 1 0.000116329 0.000021573 0.000064761 10 1 -0.000807672 -0.000100445 -0.000041906 11 1 -0.000749879 -0.000205894 -0.000024983 12 1 0.000808615 -0.000099551 -0.000037007 13 1 -0.000012509 0.000045659 -0.000080705 14 1 -0.000019758 0.000139381 -0.000019650 15 1 0.000013411 0.000125584 -0.000012932 16 1 0.000017680 0.000045650 -0.000064616 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776981 RMS 0.001456895 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 = 0.000000386 at pt 69 Maximum DWI gradient std dev = 0.007339551 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 6.09865 # 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 1.585667 1.169462 -0.193913 2 6 0 1.404033 0.027641 0.432129 3 6 0 0.793244 -1.197244 -0.205424 4 6 0 -0.797477 -1.196290 -0.201936 5 6 0 -1.404108 0.033202 0.430929 6 6 0 -1.581334 1.173779 -0.198593 7 1 0 1.974618 2.035868 0.306243 8 1 0 1.641065 -0.045966 1.478907 9 1 0 -1.641952 -0.036140 1.477809 10 1 0 -1.333960 1.292829 -1.237282 11 1 0 -1.967400 2.043003 0.298902 12 1 0 1.339243 1.292359 -1.232367 13 1 0 1.142454 -2.086925 0.303793 14 1 0 1.125186 -1.266587 -1.234123 15 1 0 -1.133873 -1.271871 -1.228756 16 1 0 -1.145691 -2.082195 0.314451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314791 0.000000 3 C 2.495869 1.509927 0.000000 4 C 3.358009 2.597440 1.590726 0.000000 5 C 3.258875 2.808147 2.597557 1.510023 0.000000 6 C 3.167007 3.259426 3.355655 2.496331 1.314771 7 H 1.073358 2.091504 3.480008 4.288310 3.929632 8 H 2.068492 1.075800 2.209347 3.177258 3.221429 9 H 3.829577 3.221109 3.179877 2.209215 1.075796 10 H 3.102912 3.447353 3.433685 2.748721 2.091533 11 H 3.691914 3.930140 4.286573 3.480313 2.091418 12 H 1.074344 2.091472 2.747881 3.438130 3.446448 13 H 3.323884 2.134545 1.082950 2.193702 3.316034 14 H 2.688571 2.128186 1.083151 2.183343 3.295327 15 H 3.798276 3.299733 2.183245 1.083159 2.128567 16 H 4.276917 3.311548 2.193827 1.082929 2.134304 6 7 8 9 10 6 C 0.000000 7 H 3.693623 0.000000 8 H 3.832185 2.412556 0.000000 9 H 2.068309 4.329592 3.283032 0.000000 10 H 1.074357 3.725757 4.245095 3.038542 0.000000 11 H 1.073359 3.942032 4.333270 2.412172 1.823149 12 H 3.100407 1.823137 3.038621 4.242345 2.673208 13 H 4.278271 4.205938 2.407285 3.651979 4.464334 14 H 3.788530 3.741720 3.019367 4.065173 3.549369 15 H 2.691219 4.791667 4.066271 3.018389 2.572507 16 H 3.324811 5.166704 3.642554 2.405415 3.719423 11 12 13 14 15 11 H 0.000000 12 H 3.720503 0.000000 13 H 5.169867 3.717267 0.000000 14 H 4.782013 2.567884 1.743112 0.000000 15 H 3.743915 3.562526 2.862636 2.259072 0.000000 16 H 4.206270 4.467119 2.288175 2.867086 1.743058 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): 4.6619967 3.1186874 2.1427712 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 224.3949673771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000131 -0.000173 Rot= 1.000000 -0.000036 -0.000003 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=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675109017 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005978290 -0.001151172 -0.000094634 2 6 0.000779247 0.000346739 0.000389166 3 6 -0.000101564 0.000894799 -0.000227734 4 6 0.000096593 0.000860430 -0.000162087 5 6 -0.000781033 0.000362872 0.000379162 6 6 -0.005970473 -0.001142137 -0.000150930 7 1 0.000632003 -0.000177709 -0.000003002 8 1 -0.000170137 0.000043688 0.000052057 9 1 0.000169324 0.000048829 0.000051652 10 1 -0.000767329 -0.000125373 -0.000025747 11 1 -0.000631129 -0.000174252 -0.000010151 12 1 0.000768012 -0.000123503 -0.000020563 13 1 -0.000007711 0.000042406 -0.000079699 14 1 -0.000015985 0.000133364 -0.000021160 15 1 0.000008763 0.000118826 -0.000013984 16 1 0.000013127 0.000042194 -0.000062345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005978290 RMS 0.001288052 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 = 0.000000345 at pt 69 Maximum DWI gradient std dev = 0.009150504 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.38913 # 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 1.611849 1.164913 -0.194601 2 6 0 1.406757 0.028503 0.434262 3 6 0 0.792796 -1.193292 -0.206528 4 6 0 -0.797059 -1.192504 -0.202722 5 6 0 -1.406841 0.034141 0.433023 6 6 0 -1.607476 1.169261 -0.199553 7 1 0 2.006962 2.027950 0.306522 8 1 0 1.630672 -0.043985 1.484067 9 1 0 -1.631587 -0.033854 1.482946 10 1 0 -1.374109 1.286766 -1.241811 11 1 0 -1.999672 2.035256 0.298751 12 1 0 1.379425 1.286436 -1.236595 13 1 0 1.142165 -2.084821 0.299538 14 1 0 1.124508 -1.259417 -1.235519 15 1 0 -1.133606 -1.265519 -1.229684 16 1 0 -1.145074 -2.080054 0.311160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314899 0.000000 3 C 2.496421 1.510080 0.000000 4 C 3.370507 2.598733 1.589860 0.000000 5 C 3.284059 2.813604 2.598849 1.510186 0.000000 6 C 3.219331 3.284608 3.367938 2.496941 1.314878 7 H 1.073346 2.091495 3.480491 4.300371 3.955417 8 H 2.068747 1.075863 2.209311 3.171471 3.215164 9 H 3.843316 3.214835 3.174311 2.209159 1.075859 10 H 3.166613 3.482192 3.452242 2.749449 2.091700 11 H 3.747529 3.955905 4.298454 3.480832 2.091397 12 H 1.074495 2.091628 2.748494 3.457039 3.481256 13 H 3.320474 2.134081 1.083045 2.192963 3.317416 14 H 2.682981 2.127574 1.083156 2.182560 3.296218 15 H 3.809976 3.301008 2.182450 1.083164 2.127996 16 H 4.287916 3.312554 2.193100 1.083021 2.133821 6 7 8 9 10 6 C 0.000000 7 H 3.749349 0.000000 8 H 3.846055 2.412699 0.000000 9 H 2.068543 4.344427 3.262275 0.000000 10 H 1.074509 3.791877 4.269662 3.038853 0.000000 11 H 1.073347 4.006648 4.348289 2.412265 1.823430 12 H 3.163979 1.823419 3.038938 4.266763 2.753539 13 H 4.289367 4.202715 2.409722 3.647002 4.480512 14 H 3.799399 3.736763 3.021526 4.060556 3.567376 15 H 2.685866 4.803128 4.061751 3.020487 2.563620 16 H 3.321549 5.177939 3.636764 2.407636 3.714788 11 12 13 14 15 11 H 0.000000 12 H 3.786333 0.000000 13 H 5.181330 3.712327 0.000000 14 H 4.792636 2.558584 1.742987 0.000000 15 H 3.739158 3.581599 2.861627 2.258130 0.000000 16 H 4.203126 4.483514 2.287274 2.866472 1.742928 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): 4.6839651 3.0677136 2.1251519 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 224.0172706406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000115 -0.000167 Rot= 1.000000 -0.000022 -0.000003 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675915607 A.U. after 10 cycles NFock= 10 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=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005297860 -0.001139784 -0.000058902 2 6 0.000512174 0.000400305 0.000362517 3 6 -0.000081889 0.000812108 -0.000256196 4 6 0.000074864 0.000775500 -0.000184007 5 6 -0.000512394 0.000417523 0.000354579 6 6 -0.005289560 -0.001135317 -0.000119866 7 1 0.000534720 -0.000150721 0.000009337 8 1 -0.000215161 0.000068353 0.000030443 9 1 0.000215074 0.000074124 0.000030001 10 1 -0.000731596 -0.000147180 -0.000001164 11 1 -0.000533412 -0.000147187 0.000001419 12 1 0.000731795 -0.000144295 0.000004181 13 1 -0.000003734 0.000039658 -0.000077547 14 1 -0.000012350 0.000126566 -0.000021869 15 1 0.000004153 0.000111124 -0.000014189 16 1 0.000009455 0.000039224 -0.000058738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297860 RMS 0.001145795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012069532 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 6.67960 # 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 1.637744 1.160020 -0.195144 2 6 0 1.408477 0.029660 0.436468 3 6 0 0.792379 -1.189307 -0.207883 4 6 0 -0.796688 -1.188716 -0.203689 5 6 0 -1.408560 0.035389 0.435195 6 6 0 -1.633325 1.164381 -0.200424 7 1 0 2.037307 2.020204 0.307334 8 1 0 1.616836 -0.040709 1.489684 9 1 0 -1.617737 -0.030195 1.488554 10 1 0 -1.416456 1.279184 -1.246675 11 1 0 -2.029908 2.027698 0.299036 12 1 0 1.421779 1.279073 -1.241094 13 1 0 1.142077 -2.082626 0.294996 14 1 0 1.123956 -1.251903 -1.237139 15 1 0 -1.133570 -1.258972 -1.230735 16 1 0 -1.144599 -2.077815 0.307776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314995 0.000000 3 C 2.496826 1.510180 0.000000 4 C 3.382764 2.599421 1.589073 0.000000 5 C 3.307883 2.817043 2.599531 1.510296 0.000000 6 C 3.271076 3.308441 3.379932 2.497406 1.314973 7 H 1.073337 2.091499 3.480841 4.311594 3.978673 8 H 2.069018 1.075932 2.209239 3.163942 3.204802 9 H 3.853519 3.204440 3.167032 2.209067 1.075928 10 H 3.232344 3.517744 3.471525 2.749993 2.091836 11 H 3.801151 3.979137 4.309454 3.481218 2.091389 12 H 1.074627 2.091751 2.748921 3.476749 3.516747 13 H 3.316726 2.133714 1.083141 2.192390 3.318342 14 H 2.677144 2.127043 1.083157 2.181945 3.296583 15 H 3.821537 3.301838 2.181825 1.083166 2.127513 16 H 4.298596 3.313035 2.192541 1.083114 2.133434 6 7 8 9 10 6 C 0.000000 7 H 3.803129 0.000000 8 H 3.856456 2.412905 0.000000 9 H 2.068792 4.354166 3.234590 0.000000 10 H 1.074641 3.859085 4.293092 3.039156 0.000000 11 H 1.073338 4.067231 4.358290 2.412418 1.823684 12 H 3.229521 1.823672 3.039247 4.289966 2.838240 13 H 4.300157 4.199381 2.412903 3.640553 4.497177 14 H 3.809961 3.731794 3.024150 4.054485 3.586110 15 H 2.680287 4.813846 4.055808 3.023052 2.553921 16 H 3.317974 5.188283 3.629356 2.410568 3.709402 11 12 13 14 15 11 H 0.000000 12 H 3.853126 0.000000 13 H 5.191943 3.706592 0.000000 14 H 4.802341 2.548441 1.742948 0.000000 15 H 3.734411 3.601608 2.860914 2.257546 0.000000 16 H 4.199891 4.500443 2.286717 2.866223 1.742883 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): 4.7069151 3.0194943 2.1086660 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 223.6712431448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000098 -0.000156 Rot= 1.000000 -0.000005 -0.000004 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=4723683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676642429 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 4.17D-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= 1.12D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004722536 -0.001127146 -0.000024057 2 6 0.000285688 0.000449872 0.000333014 3 6 -0.000070357 0.000736186 -0.000278356 4 6 0.000061233 0.000697052 -0.000198987 5 6 -0.000283847 0.000469003 0.000326801 6 6 -0.004714163 -0.001126938 -0.000090579 7 1 0.000455704 -0.000128497 0.000018218 8 1 -0.000250577 0.000090098 0.000001501 9 1 0.000251446 0.000096701 0.000000674 10 1 -0.000698734 -0.000165839 0.000030587 11 1 -0.000453948 -0.000124774 0.000009428 12 1 0.000698201 -0.000161852 0.000035844 13 1 -0.000000582 0.000037354 -0.000074480 14 1 -0.000009070 0.000119286 -0.000021925 15 1 -0.000000203 0.000102789 -0.000013665 16 1 0.000006673 0.000036703 -0.000054019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722536 RMS 0.001027628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016224702 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 6.97007 # 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 1.663288 1.154808 -0.195500 2 6 0 1.409180 0.031123 0.438684 3 6 0 0.791973 -1.185323 -0.209477 4 6 0 -0.796345 -1.184964 -0.204816 5 6 0 -1.409250 0.036964 0.437382 6 6 0 -1.658821 1.159163 -0.201173 7 1 0 2.065761 2.012639 0.308664 8 1 0 1.599777 -0.036136 1.495534 9 1 0 -1.600601 -0.025139 1.494407 10 1 0 -1.460724 1.270124 -1.251668 11 1 0 -2.058209 2.020344 0.299726 12 1 0 1.466009 1.270328 -1.245641 13 1 0 1.142182 -2.080326 0.290253 14 1 0 1.123538 -1.244158 -1.238957 15 1 0 -1.133786 -1.252366 -1.231867 16 1 0 -1.144247 -2.075461 0.304417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315078 0.000000 3 C 2.497118 1.510231 0.000000 4 C 3.394763 2.599481 1.588325 0.000000 5 C 3.330256 2.818436 2.599576 1.510357 0.000000 6 C 3.322117 3.330844 3.391619 2.497761 1.315055 7 H 1.073331 2.091509 3.481087 4.322034 3.999445 8 H 2.069294 1.076003 2.209127 3.154742 3.190498 9 H 3.860185 3.190062 3.158110 2.208932 1.075999 10 H 3.299733 3.553697 3.491421 2.750410 2.091942 11 H 3.852784 3.999887 4.319621 3.481503 2.091385 12 H 1.074738 2.091844 2.749215 3.497145 3.552586 13 H 3.312643 2.133433 1.083239 2.191952 3.318790 14 H 2.671174 2.126597 1.083155 2.181490 3.296422 15 H 3.833037 3.302236 2.181358 1.083164 2.127121 16 H 4.308922 3.312962 2.192118 1.083208 2.133130 6 7 8 9 10 6 C 0.000000 7 H 3.854979 0.000000 8 H 3.863421 2.413147 0.000000 9 H 2.069046 4.358983 3.200397 0.000000 10 H 1.074753 3.927093 4.315101 3.039440 0.000000 11 H 1.073332 4.123987 4.363477 2.412605 1.823909 12 H 3.296640 1.823896 3.039537 4.311635 2.926739 13 H 4.310616 4.195915 2.416777 3.632718 4.514216 14 H 3.820271 3.726881 3.027138 4.047001 3.605576 15 H 2.674597 4.823961 4.048494 3.025984 2.543666 16 H 3.314091 5.197762 3.620398 2.414158 3.703309 11 12 13 14 15 11 H 0.000000 12 H 3.920561 0.000000 13 H 5.201739 3.700097 0.000000 14 H 4.811240 2.537710 1.742988 0.000000 15 H 3.729741 3.622583 2.860489 2.257350 0.000000 16 H 4.196542 4.517790 2.286478 2.866342 1.742918 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): 4.7308492 2.9740388 2.0932809 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 223.3573586112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000083 -0.000140 Rot= 1.000000 0.000013 -0.000005 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=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677303643 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004238239 -0.001112221 0.000010184 2 6 0.000106951 0.000492572 0.000299789 3 6 -0.000063979 0.000668850 -0.000293365 4 6 0.000052747 0.000626983 -0.000206020 5 6 -0.000102465 0.000514703 0.000294999 6 6 -0.004230319 -0.001116081 -0.000062904 7 1 0.000392367 -0.000110903 0.000023889 8 1 -0.000274780 0.000108094 -0.000032144 9 1 0.000276849 0.000115785 -0.000033842 10 1 -0.000666776 -0.000180953 0.000066812 11 1 -0.000390160 -0.000106897 0.000014067 12 1 0.000665247 -0.000175723 0.000071598 13 1 0.000001770 0.000035464 -0.000070679 14 1 -0.000006325 0.000111699 -0.000021496 15 1 -0.000004132 0.000093996 -0.000012537 16 1 0.000004766 0.000034631 -0.000048352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004238239 RMS 0.000930160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021313848 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 7.26055 # 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 1.688453 1.149309 -0.195626 2 6 0 1.408954 0.032886 0.440840 3 6 0 0.791563 -1.181360 -0.211288 4 6 0 -0.796017 -1.181271 -0.206066 5 6 0 -1.408989 0.038868 0.439511 6 6 0 -1.683941 1.153635 -0.201769 7 1 0 2.092542 2.005236 0.310471 8 1 0 1.579952 -0.030337 1.501354 9 1 0 -1.580607 -0.018728 1.500243 10 1 0 -1.506556 1.259681 -1.256557 11 1 0 -2.084790 2.013182 0.300760 12 1 0 1.511732 1.260319 -1.249996 13 1 0 1.142458 -2.077909 0.285396 14 1 0 1.123240 -1.236298 -1.240942 15 1 0 -1.134264 -1.245844 -1.233029 16 1 0 -1.143988 -2.072976 0.301207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315146 0.000000 3 C 2.497334 1.510244 0.000000 4 C 3.406510 2.598954 1.587589 0.000000 5 C 3.351213 2.817949 2.599024 1.510379 0.000000 6 C 3.372402 3.351868 3.403001 2.498042 1.315121 7 H 1.073328 2.091519 3.481260 4.331791 4.017956 8 H 2.069561 1.076071 2.208971 3.144068 3.172707 9 H 3.863552 3.172140 3.147737 2.208751 1.076068 10 H 3.368359 3.589760 3.511783 2.750753 2.092020 11 H 3.902569 4.018387 4.329053 3.481715 2.091381 12 H 1.074825 2.091908 2.749428 3.518077 3.588452 13 H 3.308236 2.133223 1.083339 2.191616 3.318792 14 H 2.665196 2.126229 1.083150 2.181180 3.295778 15 H 3.844567 3.302263 2.181037 1.083159 2.126817 16 H 4.318875 3.312350 2.191800 1.083303 2.132894 6 7 8 9 10 6 C 0.000000 7 H 3.905052 0.000000 8 H 3.867223 2.413402 0.000000 9 H 2.069289 4.359359 3.160580 0.000000 10 H 1.074843 3.995614 4.335522 3.039697 0.000000 11 H 1.073330 4.177351 4.364371 2.412802 1.824104 12 H 3.364890 1.824088 3.039799 4.331551 3.018296 13 H 4.320734 4.192298 2.421261 3.623695 4.531490 14 H 3.830395 3.722092 3.030365 4.038237 3.625738 15 H 2.668922 4.833652 4.039960 3.029161 2.533142 16 H 3.309917 5.206440 3.610066 2.418318 3.696577 11 12 13 14 15 11 H 0.000000 12 H 3.988310 0.000000 13 H 5.210796 3.692907 0.000000 14 H 4.819483 2.526679 1.743097 0.000000 15 H 3.725220 3.644508 2.860316 2.257538 0.000000 16 H 4.193065 4.535409 2.286506 2.866806 1.743021 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): 4.7558268 2.9311726 2.0788749 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 223.0739075841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000071 -0.000122 Rot= 1.000000 0.000031 -0.000006 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677910379 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 4.10D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003830066 -0.001093937 0.000044089 2 6 -0.000022171 0.000526332 0.000262185 3 6 -0.000060583 0.000610654 -0.000301208 4 6 0.000047252 0.000565867 -0.000204866 5 6 0.000029961 0.000552806 0.000258502 6 6 -0.003823213 -0.001101816 -0.000036695 7 1 0.000342258 -0.000097487 0.000027034 8 1 -0.000286976 0.000121702 -0.000066886 9 1 0.000290482 0.000130788 -0.000070071 10 1 -0.000633920 -0.000192099 0.000104040 11 1 -0.000339609 -0.000093109 0.000015975 12 1 0.000631137 -0.000185433 0.000107841 13 1 0.000003396 0.000033942 -0.000066344 14 1 -0.000004239 0.000103938 -0.000020766 15 1 -0.000007518 0.000084855 -0.000010935 16 1 0.000003677 0.000032997 -0.000041894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830066 RMS 0.000849415 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 = 0.000000223 at pt 72 Maximum DWI gradient std dev = 0.027055989 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 7.55104 # 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 1.713256 1.143553 -0.195490 2 6 0 1.407959 0.034929 0.442865 3 6 0 0.791141 -1.177420 -0.213283 4 6 0 -0.795698 -1.177644 -0.207391 5 6 0 -1.407931 0.041092 0.441510 6 6 0 -1.708705 1.147826 -0.202193 7 1 0 2.117965 1.997944 0.312701 8 1 0 1.557978 -0.023450 1.506888 9 1 0 -1.558341 -0.011061 1.505800 10 1 0 -1.553567 1.247988 -1.261123 11 1 0 -2.109960 2.006172 0.302060 12 1 0 1.558534 1.249207 -1.253924 13 1 0 1.142878 -2.075362 0.280501 14 1 0 1.123035 -1.228422 -1.243062 15 1 0 -1.134998 -1.239539 -1.234165 16 1 0 -1.143779 -2.070338 0.298270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315199 0.000000 3 C 2.497504 1.510227 0.000000 4 C 3.418033 2.597936 1.586850 0.000000 5 C 3.370904 2.815896 2.597969 1.510370 0.000000 6 C 3.421971 3.371681 3.414106 2.498283 1.315173 7 H 1.073327 2.091526 3.481387 4.341001 4.034575 8 H 2.069806 1.076131 2.208772 3.132205 3.152112 9 H 3.864049 3.151330 3.136193 2.208521 1.076130 10 H 3.437821 3.625702 3.532453 2.751073 2.092072 11 H 3.950778 4.035018 4.337882 3.481883 2.091371 12 H 1.074888 2.091945 2.749608 3.539385 3.624079 13 H 3.303530 2.133063 1.083440 2.191350 3.318422 14 H 2.659330 2.125932 1.083143 2.180993 3.294728 15 H 3.856232 3.302018 2.180841 1.083152 2.126592 16 H 4.328457 3.311257 2.191553 1.083400 2.132705 6 7 8 9 10 6 C 0.000000 7 H 3.953634 0.000000 8 H 3.868341 2.413649 0.000000 9 H 2.069509 4.356009 3.116344 0.000000 10 H 1.074910 4.064418 4.354325 3.039916 0.000000 11 H 1.073329 4.227946 4.361736 2.412986 1.824269 12 H 3.433842 1.824249 3.040022 4.349628 3.112110 13 H 4.330527 4.188515 2.426247 3.613763 4.548854 14 H 3.840406 3.717489 3.033704 4.028398 3.646523 15 H 2.663384 4.843125 4.030429 3.032455 2.522641 16 H 3.305478 5.214413 3.598610 2.422935 3.689298 11 12 13 14 15 11 H 0.000000 12 H 4.056098 0.000000 13 H 5.219228 3.685104 0.000000 14 H 4.827241 2.515635 1.743257 0.000000 15 H 3.720911 3.667337 2.860337 2.258077 0.000000 16 H 4.189446 4.553151 2.286732 2.867573 1.743175 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): 4.7819589 2.8905664 2.0652544 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 222.8172585366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000063 -0.000101 Rot= 1.000000 0.000049 -0.000007 -0.000001 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678470751 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.49D-08. 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 0.003483025 -0.001071577 0.000077691 2 6 -0.000103856 0.000549975 0.000220230 3 6 -0.000058640 0.000561314 -0.000302641 4 6 0.000043216 0.000513366 -0.000195953 5 6 0.000115666 0.000582398 0.000217277 6 6 -0.003477889 -0.001083599 -0.000012061 7 1 0.000303039 -0.000087556 0.000028534 8 1 -0.000287340 0.000130620 -0.000099116 9 1 0.000292494 0.000141465 -0.000104516 10 1 -0.000598860 -0.000199079 0.000138918 11 1 -0.000299970 -0.000082711 0.000015992 12 1 0.000594592 -0.000190732 0.000141112 13 1 0.000004411 0.000032721 -0.000061736 14 1 -0.000002897 0.000096161 -0.000019916 15 1 -0.000010302 0.000075469 -0.000008979 16 1 0.000003311 0.000031766 -0.000034835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483025 RMS 0.000781354 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032926873 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 7.84155 # 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 1.737751 1.137567 -0.195064 2 6 0 1.406405 0.037217 0.444700 3 6 0 0.790701 -1.173489 -0.215432 4 6 0 -0.795386 -1.174075 -0.208738 5 6 0 -1.406274 0.043616 0.443317 6 6 0 -1.733177 1.141759 -0.202437 7 1 0 2.142401 1.990689 0.315303 8 1 0 1.534552 -0.015653 1.511914 9 1 0 -1.534465 -0.002269 1.510851 10 1 0 -1.601385 1.235195 -1.265184 11 1 0 -2.134086 1.999253 0.303541 12 1 0 1.606008 1.237173 -1.257228 13 1 0 1.143409 -2.072675 0.275615 14 1 0 1.122878 -1.220599 -1.245296 15 1 0 -1.135976 -1.233567 -1.235217 16 1 0 -1.143573 -2.067526 0.295722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315241 0.000000 3 C 2.497659 1.510190 0.000000 4 C 3.429382 2.596554 1.586101 0.000000 5 C 3.389565 2.812687 2.596535 1.510341 0.000000 6 C 3.470939 3.390542 3.424983 2.498515 1.315212 7 H 1.073328 2.091527 3.481494 4.349821 4.049762 8 H 2.070020 1.076181 2.208535 3.119487 3.129516 9 H 3.862223 3.128411 3.123812 2.208246 1.076182 10 H 3.507779 3.661373 3.553282 2.751416 2.092105 11 H 3.997778 4.050258 4.346263 3.482033 2.091354 12 H 1.074928 2.091960 2.749793 3.560919 3.659272 13 H 3.298551 2.132932 1.083543 2.191121 3.317785 14 H 2.653677 2.125693 1.083135 2.180907 3.293366 15 H 3.868139 3.301623 2.180746 1.083144 2.126437 16 H 4.337687 3.309763 2.191346 1.083499 2.132538 6 7 8 9 10 6 C 0.000000 7 H 4.001105 0.000000 8 H 3.867384 2.413870 0.000000 9 H 2.069696 4.349777 3.069047 0.000000 10 H 1.074956 4.133357 4.371613 3.040092 0.000000 11 H 1.073330 4.276511 4.356480 2.413137 1.824405 12 H 3.503120 1.824379 3.040202 4.365896 3.207403 13 H 4.340032 4.184553 2.431619 3.603249 4.566176 14 H 3.850369 3.713121 3.037035 4.017729 3.667823 15 H 2.658093 4.852596 4.020170 3.035749 2.512426 16 H 3.300804 5.221793 3.586316 2.427885 3.681574 11 12 13 14 15 11 H 0.000000 12 H 4.123720 0.000000 13 H 5.227174 3.676779 0.000000 14 H 4.834682 2.504835 1.743453 0.000000 15 H 3.716870 3.691005 2.860475 2.258914 0.000000 16 H 4.185674 4.570874 2.287077 2.868593 1.743365 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): 4.8093949 2.8517935 2.0521851 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 222.5824724014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000001 -0.000061 -0.000080 Rot= 1.000000 0.000065 -0.000009 -0.000001 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678990236 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-06 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003183009 -0.001044789 0.000110702 2 6 -0.000143001 0.000563057 0.000174867 3 6 -0.000057145 0.000520072 -0.000298989 4 6 0.000039602 0.000468578 -0.000180126 5 6 0.000159580 0.000603330 0.000172184 6 6 -0.003180227 -0.001061291 0.000010500 7 1 0.000272503 -0.000080343 0.000029213 8 1 -0.000276961 0.000134899 -0.000126015 9 1 0.000283933 0.000147936 -0.000134452 10 1 -0.000560927 -0.000202006 0.000168882 11 1 -0.000269049 -0.000074910 0.000014906 12 1 0.000554989 -0.000191673 0.000168754 13 1 0.000004957 0.000031718 -0.000057185 14 1 -0.000002342 0.000088581 -0.000019099 15 1 -0.000012482 0.000065960 -0.000006754 16 1 0.000003563 0.000030882 -0.000027388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183009 RMS 0.000722362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038509709 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 8.13207 # 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 1.762015 1.131376 -0.194331 2 6 0 1.404526 0.039709 0.446300 3 6 0 0.790242 -1.169541 -0.217707 4 6 0 -0.795082 -1.170544 -0.210047 5 6 0 -1.404237 0.046421 0.444882 6 6 0 -1.757443 1.135454 -0.202507 7 1 0 2.166239 1.983382 0.318234 8 1 0 1.510386 -0.007147 1.516272 9 1 0 -1.509642 0.007513 1.515221 10 1 0 -1.649677 1.221445 -1.268610 11 1 0 -2.157552 1.992350 0.305116 12 1 0 1.653776 1.224409 -1.259761 13 1 0 1.144027 -2.069840 0.270749 14 1 0 1.122712 -1.212853 -1.247634 15 1 0 -1.137187 -1.228022 -1.236128 16 1 0 -1.143317 -2.064518 0.293669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315273 0.000000 3 C 2.497821 1.510144 0.000000 4 C 3.440615 2.594953 1.585343 0.000000 5 C 3.407473 2.808771 2.594865 1.510300 0.000000 6 C 3.519470 3.408761 3.435685 2.498764 1.315241 7 H 1.073329 2.091524 3.481598 4.358412 4.064007 8 H 2.070196 1.076216 2.208269 3.106261 3.105764 9 H 3.858675 3.104191 3.110942 2.207932 1.076220 10 H 3.577965 3.696697 3.574131 2.751818 2.092123 11 H 4.043974 4.064620 4.354353 3.482186 2.091329 12 H 1.074948 2.091957 2.750012 3.582542 3.693901 13 H 3.293325 2.132809 1.083648 2.190900 3.317006 14 H 2.648314 2.125498 1.083126 2.180897 3.291786 15 H 3.880395 3.301213 2.180729 1.083135 2.126339 16 H 4.346589 3.307956 2.191150 1.083599 2.132372 6 7 8 9 10 6 C 0.000000 7 H 4.047892 0.000000 8 H 3.865028 2.414051 0.000000 9 H 2.069841 4.341536 3.020063 0.000000 10 H 1.074982 4.202361 4.387597 3.040223 0.000000 11 H 1.073331 4.323820 4.349558 2.413239 1.824513 12 H 3.572410 1.824480 3.040337 4.380476 3.303466 13 H 4.349300 4.180405 2.437263 3.592501 4.583336 14 H 3.860328 3.709018 3.040262 4.006488 3.689497 15 H 2.653132 4.862281 4.009474 3.038946 2.502716 16 H 3.295931 5.228696 3.573468 2.433043 3.673509 11 12 13 14 15 11 H 0.000000 12 H 4.191037 0.000000 13 H 5.234787 3.668022 0.000000 14 H 4.841952 2.494479 1.743665 0.000000 15 H 3.713135 3.715434 2.860642 2.259979 0.000000 16 H 4.181744 4.588455 2.287465 2.869815 1.743572 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): 4.8383069 2.8143930 2.0394238 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 222.3640074457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000065 -0.000060 Rot= 1.000000 0.000079 -0.000011 -0.000001 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=4723479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679472277 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002917619 -0.001013400 0.000142606 2 6 -0.000146157 0.000565601 0.000127825 3 6 -0.000055527 0.000485968 -0.000291943 4 6 0.000035763 0.000430289 -0.000158383 5 6 0.000168279 0.000615979 0.000124858 6 6 -0.002917751 -0.001034989 0.000030136 7 1 0.000248600 -0.000075158 0.000029690 8 1 -0.000257621 0.000134863 -0.000145827 9 1 0.000266534 0.000150610 -0.000158219 10 1 -0.000520084 -0.000201261 0.000192375 11 1 -0.000244806 -0.000068974 0.000013289 12 1 0.000512342 -0.000188561 0.000189125 13 1 0.000005180 0.000030844 -0.000053055 14 1 -0.000002587 0.000081459 -0.000018438 15 1 -0.000014117 0.000056454 -0.000004294 16 1 0.000004332 0.000030276 -0.000019745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917751 RMS 0.000669534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043540087 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 8.42261 # 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 1.786132 1.124994 -0.193277 2 6 0 1.402552 0.042356 0.447638 3 6 0 0.789763 -1.165537 -0.220098 4 6 0 -0.794792 -1.167030 -0.211261 5 6 0 -1.402037 0.049485 0.446171 6 6 0 -1.781596 1.128919 -0.202423 7 1 0 2.189849 1.975926 0.321471 8 1 0 1.486156 0.001851 1.519859 9 1 0 -1.484492 0.018157 1.518795 10 1 0 -1.698150 1.206862 -1.271332 11 1 0 -2.180720 1.985388 0.306696 12 1 0 1.701492 1.211103 -1.261423 13 1 0 1.144712 -2.066856 0.265863 14 1 0 1.122466 -1.205164 -1.250089 15 1 0 -1.138623 -1.222986 -1.236840 16 1 0 -1.142956 -2.061291 0.292211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315298 0.000000 3 C 2.498000 1.510095 0.000000 4 C 3.451792 2.593277 1.584581 0.000000 5 C 3.424914 2.804598 2.593103 1.510256 0.000000 6 C 3.567742 3.426660 3.446263 2.499048 1.315263 7 H 1.073330 2.091518 3.481713 4.366928 4.077790 8 H 2.070330 1.076238 2.207987 3.092860 3.081677 9 H 3.853993 3.079446 3.097922 2.207589 1.076244 10 H 3.648168 3.731660 3.594869 2.752302 2.092134 11 H 4.089763 4.078612 4.362295 3.482358 2.091297 12 H 1.074949 2.091942 2.750278 3.604135 3.727885 13 H 3.287877 2.132674 1.083754 2.190665 3.316224 14 H 2.643283 2.125331 1.083117 2.180940 3.290070 15 H 3.893100 3.300928 2.180765 1.083126 2.126287 16 H 4.355189 3.305919 2.190945 1.083700 2.132183 6 7 8 9 10 6 C 0.000000 7 H 4.094419 0.000000 8 H 3.861961 2.414185 0.000000 9 H 2.069940 4.332116 2.970694 0.000000 10 H 1.074991 4.271419 4.402568 3.040309 0.000000 11 H 1.073332 4.370604 4.341908 2.413279 1.824596 12 H 3.641447 1.824554 3.040425 4.393544 3.399659 13 H 4.358388 4.176061 2.443080 3.581876 4.600224 14 H 3.870288 3.705191 3.043315 3.994930 3.711360 15 H 2.648563 4.872381 3.998634 3.041970 2.493676 16 H 3.290891 5.235224 3.560324 2.438291 3.665206 11 12 13 14 15 11 H 0.000000 12 H 4.257943 0.000000 13 H 5.242218 3.658910 0.000000 14 H 4.849149 2.484703 1.743880 0.000000 15 H 3.709735 3.740541 2.860743 2.261198 0.000000 16 H 4.177653 4.605782 2.287827 2.871198 1.743780 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): 4.8688720 2.7779232 2.0267442 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 222.1563269373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= 0.000000 -0.000073 -0.000040 Rot= 1.000000 0.000091 -0.000014 -0.000002 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679918931 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.83D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-06 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-08 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002676645 -0.000977266 0.000172872 2 6 -0.000120817 0.000557889 0.000081286 3 6 -0.000053554 0.000457986 -0.000283409 4 6 0.000031327 0.000397093 -0.000131662 5 6 0.000149288 0.000621098 0.000077401 6 6 -0.002680122 -0.001004898 0.000045776 7 1 0.000229477 -0.000071461 0.000030349 8 1 -0.000231529 0.000130994 -0.000157778 9 1 0.000242480 0.000150092 -0.000175174 10 1 -0.000476820 -0.000197408 0.000208764 11 1 -0.000225385 -0.000064295 0.000011455 12 1 0.000467187 -0.000181853 0.000201481 13 1 0.000005227 0.000030020 -0.000049722 14 1 -0.000003631 0.000075078 -0.000018025 15 1 -0.000015315 0.000047047 -0.000001571 16 1 0.000005539 0.000029884 -0.000012043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680122 RMS 0.000620751 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047852731 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 8.71314 # 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 1.810177 1.118437 -0.191890 2 6 0 1.400705 0.045105 0.448704 3 6 0 0.789266 -1.161432 -0.222608 4 6 0 -0.794523 -1.163507 -0.212313 5 6 0 -1.399871 0.052793 0.447167 6 6 0 -1.805724 1.122157 -0.202224 7 1 0 2.213561 1.968223 0.325010 8 1 0 1.462482 0.011114 1.522636 9 1 0 -1.459562 0.029562 1.521514 10 1 0 -1.746551 1.191539 -1.273336 11 1 0 -2.203904 1.978299 0.308188 12 1 0 1.748836 1.197440 -1.262162 13 1 0 1.145462 -2.063728 0.260860 14 1 0 1.122052 -1.197457 -1.252696 15 1 0 -1.140294 -1.218537 -1.237282 16 1 0 -1.142428 -2.057823 0.291459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315320 0.000000 3 C 2.498201 1.510050 0.000000 4 C 3.462968 2.591663 1.583824 0.000000 5 C 3.442150 2.800588 2.591382 1.510213 0.000000 6 C 3.615917 3.444551 3.456757 2.499377 1.315281 7 H 1.073331 2.091510 3.481845 4.375502 4.091538 8 H 2.070424 1.076244 2.207706 3.079587 3.058012 9 H 3.848713 3.054880 3.085070 2.207226 1.076255 10 H 3.718223 3.766292 3.615366 2.752884 2.092143 11 H 4.135491 4.092700 4.370208 3.482559 2.091257 12 H 1.074935 2.091921 2.750587 3.625593 3.761167 13 H 3.282225 2.132513 1.083861 2.190396 3.315584 14 H 2.638596 2.125175 1.083109 2.181011 3.288276 15 H 3.906350 3.300911 2.180831 1.083119 2.126271 16 H 4.363499 3.303719 2.190712 1.083802 2.131953 6 7 8 9 10 6 C 0.000000 7 H 4.141069 0.000000 8 H 3.858850 2.414270 0.000000 9 H 2.069991 4.322252 2.922103 0.000000 10 H 1.074987 4.340557 4.416872 3.040352 0.000000 11 H 1.073334 4.417508 4.334407 2.413250 1.824659 12 H 3.709990 1.824606 3.040471 4.405293 3.495409 13 H 4.367357 4.171520 2.448990 3.571732 4.616737 14 H 3.880203 3.701631 3.046146 3.983284 3.733177 15 H 2.644426 4.883086 3.987936 3.044772 2.485420 16 H 3.285721 5.241453 3.547091 2.443520 3.656762 11 12 13 14 15 11 H 0.000000 12 H 4.324337 0.000000 13 H 5.249617 3.649503 0.000000 14 H 4.856312 2.475577 1.744083 0.000000 15 H 3.706683 3.766249 2.860674 2.262497 0.000000 16 H 4.173403 4.622757 2.288102 2.872719 1.743976 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): 4.9012559 2.7420010 2.0139557 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 221.9543527419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000001 -0.000086 -0.000021 Rot= 1.000000 0.000101 -0.000017 -0.000002 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.680331449 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.55D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002452232 -0.000936212 0.000201199 2 6 -0.000074943 0.000540339 0.000037512 3 6 -0.000051272 0.000435134 -0.000275459 4 6 0.000026109 0.000367429 -0.000100657 5 6 0.000110660 0.000619771 0.000032000 6 6 -0.002459321 -0.000971311 0.000056269 7 1 0.000213508 -0.000068876 0.000031387 8 1 -0.000201080 0.000123843 -0.000161864 9 1 0.000214169 0.000147117 -0.000185525 10 1 -0.000432026 -0.000191130 0.000218179 11 1 -0.000209142 -0.000060401 0.000009485 12 1 0.000420439 -0.000172066 0.000205780 13 1 0.000005235 0.000029191 -0.000047570 14 1 -0.000005473 0.000069734 -0.000017928 15 1 -0.000016235 0.000037770 0.000001515 16 1 0.000007141 0.000029669 -0.000004323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459321 RMS 0.000574611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000186 at pt 74 Maximum DWI gradient std dev = 0.051511718 at pt 71 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 9.00368 # 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 1.834201 1.111718 -0.190155 2 6 0 1.399183 0.047895 0.449504 3 6 0 0.788746 -1.157174 -0.225266 4 6 0 -0.794286 -1.159957 -0.213128 5 6 0 -1.397908 0.056336 0.447864 6 6 0 -1.829893 1.115166 -0.201964 7 1 0 2.237640 1.960179 0.328878 8 1 0 1.439910 0.020402 1.524619 9 1 0 -1.435296 0.041669 1.523366 10 1 0 -1.794667 1.175532 -1.274664 11 1 0 -2.227348 1.971028 0.309485 12 1 0 1.795500 1.183611 -1.261959 13 1 0 1.146291 -2.060471 0.255574 14 1 0 1.121360 -1.189596 -1.255522 15 1 0 -1.142233 -1.214769 -1.237366 16 1 0 -1.141662 -2.054090 0.291554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.498416 1.510013 0.000000 4 C 3.474188 2.590230 1.583081 0.000000 5 C 3.459398 2.797104 2.589820 1.510178 0.000000 6 C 3.664115 3.462717 3.467181 2.499758 1.315298 7 H 1.073333 2.091505 3.481991 4.384244 4.105605 8 H 2.070479 1.076237 2.207442 3.066700 3.035442 9 H 3.843276 3.031087 3.072670 2.206855 1.076252 10 H 3.787997 3.800658 3.635489 2.753566 2.092157 11 H 4.181416 4.107283 4.378177 3.482794 2.091211 12 H 1.074910 2.091895 2.750920 3.646827 3.793692 13 H 3.276382 2.132316 1.083970 2.190080 3.315237 14 H 2.634236 2.125014 1.083102 2.181092 3.286424 15 H 3.920249 3.301309 2.180904 1.083113 2.126282 16 H 4.371515 3.301390 2.190441 1.083904 2.131664 6 7 8 9 10 6 C 0.000000 7 H 4.188158 0.000000 8 H 3.856321 2.414313 0.000000 9 H 2.069992 4.312533 2.875285 0.000000 10 H 1.074974 4.409821 4.430892 3.040356 0.000000 11 H 1.073336 4.465044 4.327849 2.413148 1.824706 12 H 3.777797 1.824639 3.040480 4.415893 3.590199 13 H 4.376264 4.166779 2.454938 3.562426 4.632773 14 H 3.889962 3.698309 3.048730 3.971740 3.754652 15 H 2.640744 4.894584 3.977646 3.047320 2.478024 16 H 3.280458 5.247421 3.533904 2.448629 3.648275 11 12 13 14 15 11 H 0.000000 12 H 4.390076 0.000000 13 H 5.257122 3.639841 0.000000 14 H 4.863397 2.467107 1.744264 0.000000 15 H 3.703987 3.792506 2.860319 2.263805 0.000000 16 H 4.169006 4.639292 2.288245 2.874380 1.744149 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): 4.9355965 2.7063299 2.0009148 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 221.7537979017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000003 -0.000101 -0.000005 Rot= 1.000000 0.000109 -0.000022 -0.000003 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=4723238. 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) = -231.680710737 A.U. after 10 cycles NFock= 10 Conv=0.33D-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=4699265. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002238825 -0.000890042 0.000227732 2 6 -0.000016556 0.000513415 -0.000001489 3 6 -0.000048947 0.000416495 -0.000270352 4 6 0.000020027 0.000339573 -0.000065642 5 6 0.000060613 0.000613483 -0.000009406 6 6 -0.002249618 -0.000934692 0.000060445 7 1 0.000199324 -0.000067174 0.000032878 8 1 -0.000168638 0.000113953 -0.000158644 9 1 0.000184014 0.000142514 -0.000190195 10 1 -0.000386858 -0.000183200 0.000221412 11 1 -0.000194682 -0.000056912 0.000007274 12 1 0.000373244 -0.000159717 0.000202518 13 1 0.000005323 0.000028362 -0.000047008 14 1 -0.000008143 0.000065730 -0.000018188 15 1 -0.000017077 0.000028555 0.000005176 16 1 0.000009151 0.000029657 0.000003490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249618 RMS 0.000530307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054472599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 9.29421 # 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 1.858227 1.104856 -0.188042 2 6 0 1.398152 0.050652 0.450057 3 6 0 0.788196 -1.152705 -0.228132 4 6 0 -0.794095 -1.156373 -0.213611 5 6 0 -1.396273 0.060120 0.448267 6 6 0 -1.854142 1.107939 -0.201722 7 1 0 2.262284 1.951706 0.333140 8 1 0 1.418909 0.029446 1.525867 9 1 0 -1.412009 0.054476 1.524376 10 1 0 -1.842330 1.158846 -1.275406 11 1 0 -2.251206 1.963551 0.310452 12 1 0 1.841184 1.169820 -1.260817 13 1 0 1.147240 -2.057112 0.249745 14 1 0 1.120244 -1.181373 -1.258677 15 1 0 -1.144514 -1.211818 -1.236968 16 1 0 -1.140570 -2.050061 0.292698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315365 0.000000 3 C 2.498631 1.509986 0.000000 4 C 3.485488 2.589076 1.582362 0.000000 5 C 3.476799 2.794442 2.588507 1.510152 0.000000 6 C 3.712395 3.481392 3.477522 2.500190 1.315315 7 H 1.073335 2.091506 3.482145 4.393239 4.120242 8 H 2.070505 1.076219 2.207214 3.054396 3.014533 9 H 3.837983 3.008518 3.060959 2.206484 1.076238 10 H 3.857382 3.834846 3.655095 2.754351 2.092180 11 H 4.227682 4.122679 4.386238 3.483065 2.091160 12 H 1.074875 2.091866 2.751244 3.667766 3.825380 13 H 3.270351 2.132077 1.084080 2.189705 3.315349 14 H 2.630156 2.124828 1.083097 2.181165 3.284482 15 H 3.934930 3.302277 2.180965 1.083110 2.126318 16 H 4.379201 3.298920 2.190126 1.084007 2.131303 6 7 8 9 10 6 C 0.000000 7 H 4.235916 0.000000 8 H 3.854941 2.414324 0.000000 9 H 2.069947 4.303365 2.831029 0.000000 10 H 1.074956 4.479275 4.445037 3.040327 0.000000 11 H 1.073338 4.513563 4.322931 2.412971 1.824740 12 H 3.844600 1.824656 3.040456 4.425444 3.683559 13 H 4.385164 4.161838 2.460897 3.554327 4.648225 14 H 3.899368 3.695175 3.051060 3.960430 3.775414 15 H 2.637533 4.907076 3.968013 3.049602 2.471533 16 H 3.275149 5.253113 3.520794 2.453525 3.639850 11 12 13 14 15 11 H 0.000000 12 H 4.454947 0.000000 13 H 5.264869 3.629937 0.000000 14 H 4.870255 2.459241 1.744415 0.000000 15 H 3.701654 3.819314 2.859540 2.265066 0.000000 16 H 4.164481 4.655309 2.288224 2.876224 1.744289 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): 4.9719880 2.6707188 1.9875344 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 221.5514271794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000004 -0.000119 0.000008 Rot= 1.000000 0.000115 -0.000029 -0.000005 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=4723193. 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) = -231.681057704 A.U. after 10 cycles NFock= 10 Conv=0.37D-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=4699202. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-06 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-08 4.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.002032980 -0.000838548 0.000253243 2 6 0.000046804 0.000477491 -0.000034197 3 6 -0.000047037 0.000401314 -0.000270651 4 6 0.000013030 0.000311612 -0.000026252 5 6 0.000007081 0.000604206 -0.000045397 6 6 -0.002047407 -0.000895790 0.000057072 7 1 0.000185853 -0.000066260 0.000034851 8 1 -0.000136326 0.000101783 -0.000149047 9 1 0.000154245 0.000137188 -0.000190743 10 1 -0.000342579 -0.000174458 0.000219875 11 1 -0.000180892 -0.000053501 0.000004561 12 1 0.000326815 -0.000145258 0.000192588 13 1 0.000005571 0.000027637 -0.000048536 14 1 -0.000011754 0.000063399 -0.000018784 15 1 -0.000018063 0.000019193 0.000009806 16 1 0.000011680 0.000029993 0.000011610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047407 RMS 0.000487501 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 = 0.000000172 at pt 37 Maximum DWI gradient std dev = 0.056902254 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 9.58473 # 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 1.882229 1.097880 -0.185498 2 6 0 1.397748 0.053288 0.450395 3 6 0 0.787600 -1.147960 -0.231315 4 6 0 -0.793968 -1.152775 -0.213629 5 6 0 -1.395036 0.064173 0.448389 6 6 0 -1.878474 1.100464 -0.201607 7 1 0 2.287607 1.942720 0.337921 8 1 0 1.399871 0.037930 1.526473 9 1 0 -1.389867 0.068073 1.524585 10 1 0 -1.889422 1.141418 -1.275706 11 1 0 -2.275523 1.955879 0.310912 12 1 0 1.885570 1.156313 -1.258738 13 1 0 1.148386 -2.053693 0.242978 14 1 0 1.118502 -1.172478 -1.262333 15 1 0 -1.147274 -1.209906 -1.235900 16 1 0 -1.139032 -2.045698 0.295206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315392 0.000000 3 C 2.498821 1.509969 0.000000 4 C 3.496894 2.588269 1.581674 0.000000 5 C 3.494400 2.792806 2.587501 1.510137 0.000000 6 C 3.760739 3.500760 3.487727 2.500676 1.315335 7 H 1.073338 2.091519 3.482291 4.402544 4.135577 8 H 2.070510 1.076189 2.207041 3.042805 2.995739 9 H 3.832949 2.987457 3.050128 2.206117 1.076216 10 H 3.926296 3.868972 3.674023 2.755240 2.092218 11 H 4.274283 4.139110 4.394376 3.483371 2.091102 12 H 1.074834 2.091834 2.751510 3.688368 3.856089 13 H 3.264128 2.131800 1.084193 2.189265 3.316104 14 H 2.626286 2.124599 1.083095 2.181217 3.282339 15 H 3.950584 3.303996 2.181000 1.083110 2.126381 16 H 4.386477 3.296222 2.189765 1.084110 2.130859 6 7 8 9 10 6 C 0.000000 7 H 4.284474 0.000000 8 H 3.855228 2.414323 0.000000 9 H 2.069857 4.294914 2.789901 0.000000 10 H 1.074935 4.549005 4.459746 3.040272 0.000000 11 H 1.073340 4.563229 4.320259 2.412717 1.824767 12 H 3.910074 1.824661 3.040408 4.433919 3.775060 13 H 4.394115 4.156700 2.466879 3.547835 4.662983 14 H 3.908103 3.692165 3.053145 3.949404 3.794984 15 H 2.634811 4.920810 3.959261 3.051616 2.465988 16 H 3.269852 5.258437 3.507642 2.458113 3.631606 11 12 13 14 15 11 H 0.000000 12 H 4.518606 0.000000 13 H 5.272991 3.619769 0.000000 14 H 4.876589 2.451872 1.744533 0.000000 15 H 3.699699 3.846772 2.858166 2.266238 0.000000 16 H 4.159865 4.670743 2.288028 2.878351 1.744392 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): 5.0104623 2.6350980 1.9737898 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 221.3452748276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000007 -0.000137 0.000019 Rot= 1.000000 0.000118 -0.000038 -0.000007 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=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681373505 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 4.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-06 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-08 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001833109 -0.000781439 0.000279315 2 6 0.000108749 0.000432522 -0.000059693 3 6 -0.000046164 0.000389112 -0.000279481 4 6 0.000005023 0.000281366 0.000018831 5 6 -0.000042850 0.000594476 -0.000075234 6 6 -0.001850991 -0.000855756 0.000044653 7 1 0.000172341 -0.000066175 0.000037352 8 1 -0.000105823 0.000087598 -0.000134142 9 1 0.000126721 0.000132100 -0.000189287 10 1 -0.000300394 -0.000165808 0.000215545 11 1 -0.000166979 -0.000049848 0.000000948 12 1 0.000282258 -0.000128990 0.000177090 13 1 0.000005980 0.000027322 -0.000052882 14 1 -0.000016593 0.000063166 -0.000019546 15 1 -0.000019400 0.000009302 0.000016151 16 1 0.000015014 0.000031053 0.000020382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850991 RMS 0.000446245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059025422 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.87524 # 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 1.906125 1.090838 -0.182426 2 6 0 1.398074 0.055680 0.450559 3 6 0 0.786925 -1.142861 -0.234996 4 6 0 -0.793929 -1.149212 -0.212988 5 6 0 -1.394200 0.068554 0.448240 6 6 0 -1.902843 1.092726 -0.201773 7 1 0 2.313633 1.933140 0.343432 8 1 0 1.383143 0.045437 1.526559 9 1 0 -1.368861 0.082675 1.524036 10 1 0 -1.935881 1.123094 -1.275753 11 1 0 -2.300212 1.948083 0.310602 12 1 0 1.928286 1.143418 -1.255698 13 1 0 1.149860 -2.050282 0.234676 14 1 0 1.115837 -1.162454 -1.266758 15 1 0 -1.150745 -1.209406 -1.233870 16 1 0 -1.136870 -2.040941 0.299588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315423 0.000000 3 C 2.498956 1.509962 0.000000 4 C 3.508426 2.587844 1.581021 0.000000 5 C 3.512115 2.792305 2.586822 1.510133 0.000000 6 C 3.809018 3.520946 3.497686 2.501221 1.315357 7 H 1.073341 2.091550 3.482412 4.412192 4.151589 8 H 2.070508 1.076153 2.206944 3.031972 2.979420 9 H 3.828046 2.967998 3.040320 2.205752 1.076187 10 H 3.994673 3.903176 3.692073 2.756247 2.092277 11 H 4.321020 4.156693 4.402502 3.483715 2.091035 12 H 1.074787 2.091796 2.751655 3.708619 3.885570 13 H 3.257690 2.131499 1.084309 2.188755 3.317728 14 H 2.622529 2.124308 1.083097 2.181241 3.279769 15 H 3.967507 3.306693 2.180997 1.083117 2.126486 16 H 4.393199 3.293107 2.189364 1.084215 2.130326 6 7 8 9 10 6 C 0.000000 7 H 4.333846 0.000000 8 H 3.857675 2.414337 0.000000 9 H 2.069724 4.287051 2.752257 0.000000 10 H 1.074917 4.619123 4.475513 3.040198 0.000000 11 H 1.073342 4.613986 4.320384 2.412382 1.824791 12 H 3.973774 1.824655 3.040344 4.441089 3.864272 13 H 4.403179 4.151367 2.472938 3.543432 4.676912 14 H 3.915669 3.689191 3.055008 3.938604 3.812715 15 H 2.632620 4.936131 3.951606 3.053374 2.461452 16 H 3.264652 5.263194 3.494124 2.462284 3.623705 11 12 13 14 15 11 H 0.000000 12 H 4.580499 0.000000 13 H 5.281636 3.609277 0.000000 14 H 4.881894 2.444840 1.744620 0.000000 15 H 3.698161 3.875137 2.855956 2.267307 0.000000 16 H 4.155214 4.685535 2.287670 2.880948 1.744459 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): 5.0509581 2.5995363 1.9597260 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 221.1348529379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000011 -0.000155 0.000028 Rot= 1.000000 0.000120 -0.000051 -0.000010 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=4723075. 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) = -231.681659765 A.U. after 10 cycles NFock= 10 Conv=0.51D-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=4699046. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-06 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001639290 -0.000718095 0.000308511 2 6 0.000164720 0.000377442 -0.000077595 3 6 -0.000047139 0.000379830 -0.000301028 4 6 -0.000004238 0.000246206 0.000072299 5 6 -0.000083446 0.000587374 -0.000098880 6 6 -0.001660415 -0.000816191 0.000021007 7 1 0.000158369 -0.000067161 0.000040495 8 1 -0.000078210 0.000071306 -0.000114844 9 1 0.000102792 0.000128255 -0.000188429 10 1 -0.000261315 -0.000158196 0.000210857 11 1 -0.000152489 -0.000045627 -0.000004145 12 1 0.000240435 -0.000110925 0.000157050 13 1 0.000006359 0.000028157 -0.000061256 14 1 -0.000023294 0.000065651 -0.000019916 15 1 -0.000021191 -0.000001720 0.000025652 16 1 0.000019774 0.000033693 0.000030221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660415 RMS 0.000407008 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 = 0.000000200 at pt 41 Maximum DWI gradient std dev = 0.061183802 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 10.16571 # 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 1.929731 1.083819 -0.178660 2 6 0 1.399212 0.057650 0.450595 3 6 0 0.786118 -1.137314 -0.239459 4 6 0 -0.794013 -1.145795 -0.211385 5 6 0 -1.393694 0.073365 0.447824 6 6 0 -1.927124 1.084716 -0.202445 7 1 0 2.340279 1.922882 0.350013 8 1 0 1.369100 0.051369 1.526266 9 1 0 -1.348803 0.098669 1.522747 10 1 0 -1.981665 1.103607 -1.275799 11 1 0 -2.325005 1.940318 0.309128 12 1 0 1.968804 1.131622 -1.251621 13 1 0 1.151868 -2.046979 0.223929 14 1 0 1.111795 -1.150622 -1.272356 15 1 0 -1.155307 -1.210933 -1.230404 16 1 0 -1.133805 -2.035697 0.306660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315460 0.000000 3 C 2.498995 1.509966 0.000000 4 C 3.520089 2.587804 1.580403 0.000000 5 C 3.529682 2.792951 2.586442 1.510141 0.000000 6 C 3.856929 3.542010 3.507202 2.501839 1.315381 7 H 1.073346 2.091606 3.482484 4.422186 4.168073 8 H 2.070515 1.076111 2.206948 3.021869 2.965899 9 H 3.822838 2.950046 3.031651 2.205379 1.076157 10 H 4.062404 3.937612 3.708955 2.757409 2.092363 11 H 4.367414 4.175433 4.410425 3.484101 2.090954 12 H 1.074736 2.091744 2.751597 3.728522 3.913364 13 H 3.251007 2.131202 1.084433 2.188169 3.320524 14 H 2.618762 2.123933 1.083106 2.181235 3.276377 15 H 3.986164 3.310683 2.180945 1.083132 2.126664 16 H 4.399110 3.289224 2.188936 1.084323 2.129698 6 7 8 9 10 6 C 0.000000 7 H 4.383886 0.000000 8 H 3.862815 2.414399 0.000000 9 H 2.069548 4.279296 2.718317 0.000000 10 H 1.074905 4.689741 4.492928 3.040111 0.000000 11 H 1.073346 4.665495 4.323883 2.411952 1.824818 12 H 4.035000 1.824642 3.040272 4.446417 3.950642 13 H 4.412426 4.145844 2.479181 3.541764 4.689820 14 H 3.921285 3.686148 3.056677 3.927833 3.827670 15 H 2.631046 4.953547 3.945284 3.054888 2.458053 16 H 3.259681 5.267019 3.479629 2.465890 3.616390 11 12 13 14 15 11 H 0.000000 12 H 4.639690 0.000000 13 H 5.290978 3.598353 0.000000 14 H 4.885345 2.437937 1.744687 0.000000 15 H 3.697125 3.904879 2.852563 2.268292 0.000000 16 H 4.150621 4.699610 2.287197 2.884331 1.744495 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): 5.0932501 2.5642802 1.9454757 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 220.9214610228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000017 -0.000170 0.000035 Rot= 1.000000 0.000121 -0.000070 -0.000015 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=4723026. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681918928 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698975. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-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 0.001453290 -0.000647125 0.000344555 2 6 0.000212419 0.000309174 -0.000087754 3 6 -0.000051012 0.000373873 -0.000341412 4 6 -0.000015276 0.000202612 0.000138732 5 6 -0.000110441 0.000586316 -0.000116791 6 6 -0.001477593 -0.000779020 -0.000017414 7 1 0.000143827 -0.000069785 0.000044451 8 1 -0.000053926 0.000052231 -0.000091713 9 1 0.000083309 0.000126669 -0.000191154 10 1 -0.000226144 -0.000152587 0.000208500 11 1 -0.000137278 -0.000040551 -0.000011607 12 1 0.000201905 -0.000090621 0.000133179 13 1 0.000006055 0.000031856 -0.000075834 14 1 -0.000033166 0.000071838 -0.000018338 15 1 -0.000023215 -0.000014705 0.000041213 16 1 0.000027248 0.000039825 0.000041388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477593 RMS 0.000370915 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 = 0.000000183 at pt 45 Maximum DWI gradient std dev = 0.063882766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 10.45612 # 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 1.952677 1.076983 -0.173950 2 6 0 1.401235 0.058926 0.450561 3 6 0 0.785084 -1.131204 -0.245131 4 6 0 -0.794260 -1.142714 -0.208364 5 6 0 -1.393357 0.078760 0.447132 6 6 0 -1.951034 1.076445 -0.203948 7 1 0 2.367282 1.911871 0.358171 8 1 0 1.358255 0.054813 1.525762 9 1 0 -1.329356 0.116638 1.520687 10 1 0 -2.026634 1.082586 -1.276172 11 1 0 -2.349364 1.932875 0.305899 12 1 0 2.006246 1.121698 -1.246362 13 1 0 1.154703 -2.043939 0.209390 14 1 0 1.105688 -1.136007 -1.279713 15 1 0 -1.161519 -1.215462 -1.224767 16 1 0 -1.129407 -2.029824 0.317677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315501 0.000000 3 C 2.498885 1.509980 0.000000 4 C 3.531840 2.588111 1.579814 0.000000 5 C 3.546566 2.794664 2.586281 1.510162 0.000000 6 C 3.903826 3.563907 3.515929 2.502561 1.315403 7 H 1.073354 2.091695 3.482475 4.432471 4.184569 8 H 2.070553 1.076067 2.207085 3.012405 2.955569 9 H 3.816516 2.933364 3.024249 2.204975 1.076129 10 H 4.129145 3.972376 3.724201 2.758790 2.092483 11 H 4.412523 4.195188 4.417803 3.484546 2.090846 12 H 1.074680 2.091667 2.751230 3.748045 3.938648 13 H 3.244050 2.130958 1.084570 2.187506 3.324903 14 H 2.614847 2.123455 1.083129 2.181201 3.271525 15 H 4.007210 3.316398 2.180837 1.083165 2.126971 16 H 4.403769 3.284004 2.188503 1.084438 2.128979 6 7 8 9 10 6 C 0.000000 7 H 4.434159 0.000000 8 H 3.871308 2.414553 0.000000 9 H 2.069319 4.270765 2.688327 0.000000 10 H 1.074904 4.760807 4.512718 3.040013 0.000000 11 H 1.073351 4.716982 4.331469 2.411399 1.824854 12 H 4.092523 1.824623 3.040199 4.448927 4.033180 13 H 4.421906 4.140158 2.485765 3.543747 4.701378 14 H 3.923743 3.682912 3.058191 3.916733 3.838438 15 H 2.630256 4.973765 3.940593 3.056171 2.456032 16 H 3.255161 5.269291 3.463184 2.468707 3.610051 11 12 13 14 15 11 H 0.000000 12 H 4.694557 0.000000 13 H 5.301212 3.586864 0.000000 14 H 4.885650 2.430915 1.744755 0.000000 15 H 3.696747 3.936689 2.847466 2.269264 0.000000 16 H 4.146253 4.712815 2.286719 2.888981 1.744519 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): 5.1367757 2.5298540 1.9313067 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 220.7088832545 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= 8.22D-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_BOAT_IRC1.chk" B after Tr= -0.000025 -0.000179 0.000040 Rot= 1.000000 0.000119 -0.000099 -0.000023 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=4722984. 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) = -231.682155006 A.U. after 10 cycles NFock= 10 Conv=0.67D-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=4698922. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.81D-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= 1.02D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-06 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.001279081 -0.000565963 0.000392245 2 6 0.000251830 0.000221521 -0.000089716 3 6 -0.000059192 0.000371826 -0.000409818 4 6 -0.000029015 0.000145406 0.000224920 5 6 -0.000120460 0.000594277 -0.000129451 6 6 -0.001307201 -0.000745952 -0.000076341 7 1 0.000128874 -0.000075112 0.000049284 8 1 -0.000032821 0.000028893 -0.000065396 9 1 0.000068826 0.000128256 -0.000200524 10 1 -0.000195665 -0.000149874 0.000210874 11 1 -0.000121424 -0.000034593 -0.000022884 12 1 0.000166977 -0.000067059 0.000106262 13 1 0.000003341 0.000042227 -0.000100486 14 1 -0.000048727 0.000083224 -0.000010915 15 1 -0.000024411 -0.000030606 0.000068602 16 1 0.000039987 0.000053529 0.000053345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307201 RMS 0.000340373 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 = 0.000000178 at pt 47 Maximum DWI gradient std dev = 0.067938500 at pt 95 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 = 0.29025 NET REACTION COORDINATE UP TO THIS POINT = 10.74637 # 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 1.974258 1.070615 -0.167989 2 6 0 1.404204 0.059113 0.450521 3 6 0 0.783686 -1.124431 -0.252543 4 6 0 -0.794709 -1.140262 -0.203312 5 6 0 -1.392944 0.084901 0.446141 6 6 0 -1.973984 1.068008 -0.206704 7 1 0 2.394044 1.900099 0.368529 8 1 0 1.351362 0.054472 1.525243 9 1 0 -1.310161 0.137237 1.517777 10 1 0 -2.070265 1.059695 -1.277265 11 1 0 -2.372329 1.926232 0.300122 12 1 0 2.039129 1.114807 -1.239741 13 1 0 1.158696 -2.041363 0.189327 14 1 0 1.096589 -1.117398 -1.289520 15 1 0 -1.170072 -1.224303 -1.215944 16 1 0 -1.123076 -2.023142 0.334267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315543 0.000000 3 C 2.498568 1.510007 0.000000 4 C 3.543501 2.588670 1.579242 0.000000 5 C 3.561858 2.797270 2.586187 1.510198 0.000000 6 C 3.948433 3.586359 3.523299 2.503430 1.315414 7 H 1.073366 2.091825 3.482350 4.442852 4.200267 8 H 2.070648 1.076030 2.207395 3.003483 2.949000 9 H 3.807940 2.917689 3.018283 2.204505 1.076102 10 H 4.193897 4.007286 3.737044 2.760476 2.092633 11 H 4.454663 4.215560 4.424072 3.485070 2.090697 12 H 1.074623 2.091556 2.750434 3.766983 3.960054 13 H 3.236854 2.130844 1.084733 2.186765 3.331339 14 H 2.610658 2.122863 1.083179 2.181141 3.264324 15 H 4.031336 3.324328 2.180662 1.083229 2.127490 16 H 4.406481 3.276652 2.188097 1.084571 2.128190 6 7 8 9 10 6 C 0.000000 7 H 4.483630 0.000000 8 H 3.883918 2.414852 0.000000 9 H 2.069017 4.260233 2.662819 0.000000 10 H 1.074914 4.831663 4.535642 3.039893 0.000000 11 H 1.073359 4.766935 4.343993 2.410682 1.824906 12 H 4.144205 1.824604 3.040143 4.447167 4.109935 13 H 4.431559 4.134406 2.492853 3.550540 4.711013 14 H 3.921340 3.679375 3.059588 3.904800 3.843025 15 H 2.630500 4.997535 3.937893 3.057229 2.455759 16 H 3.251447 5.269073 3.443508 2.470412 3.605286 11 12 13 14 15 11 H 0.000000 12 H 4.742421 0.000000 13 H 5.312459 3.574746 0.000000 14 H 4.880987 2.423551 1.744866 0.000000 15 H 3.697262 3.971268 2.839989 2.270373 0.000000 16 H 4.142385 4.724804 2.286444 2.895508 1.744566 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): 5.1802989 2.4972469 1.9177142 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 220.5047430253 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= 8.24D-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_BOAT_IRC1.chk" B after Tr= -0.000036 -0.000178 0.000044 Rot= 1.000000 0.000113 -0.000139 -0.000034 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=4722957. 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) = -231.682375094 A.U. after 10 cycles NFock= 10 Conv=0.70D-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=4698890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.83D-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= 1.02D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-06 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.10D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123419 -0.000472026 0.000456279 2 6 0.000285197 0.000105816 -0.000082357 3 6 -0.000073642 0.000373826 -0.000518276 4 6 -0.000046565 0.000067763 0.000338948 5 6 -0.000109927 0.000611741 -0.000136817 6 6 -0.001158532 -0.000717167 -0.000163406 7 1 0.000114047 -0.000084557 0.000054602 8 1 -0.000014132 -0.000000796 -0.000039009 9 1 0.000060039 0.000133472 -0.000218092 10 1 -0.000171157 -0.000150554 0.000218253 11 1 -0.000105090 -0.000028541 -0.000040097 12 1 0.000135672 -0.000038989 0.000079586 13 1 -0.000005346 0.000066311 -0.000140965 14 1 -0.000074018 0.000101579 0.000010195 15 1 -0.000022192 -0.000049957 0.000117496 16 1 0.000062228 0.000082078 0.000063660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158532 RMS 0.000320185 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 = 0.000000196 at pt 13 Maximum DWI gradient std dev = 0.074795288 at pt 143 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 = 0.28994 NET REACTION COORDINATE UP TO THIS POINT = 11.03631 # 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 1.993401 1.065118 -0.160594 2 6 0 1.408097 0.057787 0.450532 3 6 0 0.781765 -1.117005 -0.262081 4 6 0 -0.795343 -1.138759 -0.195704 5 6 0 -1.392182 0.091829 0.444838 6 6 0 -1.994998 1.059645 -0.211079 7 1 0 2.419490 1.887754 0.381500 8 1 0 1.349217 0.048992 1.524900 9 1 0 -1.291102 0.160738 1.513935 10 1 0 -2.111351 1.035003 -1.279408 11 1 0 -2.392534 1.920990 0.291097 12 1 0 2.065457 1.112278 -1.231714 13 1 0 1.163981 -2.039423 0.162340 14 1 0 1.083660 -1.093904 -1.302174 15 1 0 -1.181406 -1.238560 -1.202983 16 1 0 -1.114221 -2.015515 0.357700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315588 0.000000 3 C 2.498003 1.510048 0.000000 4 C 3.554631 2.589303 1.578654 0.000000 5 C 3.574355 2.800492 2.585934 1.510250 0.000000 6 C 3.988722 3.608671 3.528571 2.504474 1.315402 7 H 1.073382 2.092000 3.482085 4.452876 4.214049 8 H 2.070839 1.076015 2.207906 2.995057 2.946801 9 H 3.796039 2.902946 3.013907 2.203936 1.076074 10 H 4.254602 4.041554 3.746493 2.762522 2.092798 11 H 4.491433 4.235769 4.428497 3.485693 2.090495 12 H 1.074576 2.091418 2.749137 3.784793 3.975854 13 H 3.229613 2.130947 1.084932 2.185943 3.340062 14 H 2.606186 2.122176 1.083268 2.181042 3.253892 15 H 4.058683 3.334690 2.180392 1.083336 2.128304 16 H 4.406386 3.266388 2.187741 1.084731 2.127381 6 7 8 9 10 6 C 0.000000 7 H 4.530411 0.000000 8 H 3.901130 2.415346 0.000000 9 H 2.068617 4.246585 2.642705 0.000000 10 H 1.074929 4.900441 4.562004 3.039723 0.000000 11 H 1.073373 4.812988 4.362034 2.409766 1.824972 12 H 4.187095 1.824600 3.040147 4.439652 4.177795 13 H 4.441038 4.128808 2.500472 3.562998 4.717895 14 H 3.912339 3.675525 3.060895 3.891541 3.839383 15 H 2.632025 5.025026 3.937409 3.058058 2.457586 16 H 3.248982 5.265282 3.419513 2.470677 3.602783 11 12 13 14 15 11 H 0.000000 12 H 4.779817 0.000000 13 H 5.324495 3.562200 0.000000 14 H 4.869499 2.415808 1.745068 0.000000 15 H 3.698901 4.008664 2.829546 2.271847 0.000000 16 H 4.139395 4.734942 2.286689 2.904348 1.744679 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): 5.2216919 2.4679635 1.9054588 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 220.3211817935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1.chk" B after Tr= -0.000050 -0.000159 0.000048 Rot= 1.000000 0.000101 -0.000189 -0.000049 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=4722930. 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) = -231.682591293 A.U. after 10 cycles NFock= 10 Conv=0.66D-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=4698858. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-06 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 2.02D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000993483 -0.000368958 0.000538399 2 6 0.000318182 -0.000041286 -0.000065494 3 6 -0.000097348 0.000380822 -0.000674969 4 6 -0.000067495 -0.000033235 0.000486568 5 6 -0.000075800 0.000634995 -0.000139034 6 6 -0.001045266 -0.000690871 -0.000283184 7 1 0.000100724 -0.000098490 0.000059632 8 1 0.000003947 -0.000037745 -0.000022153 9 1 0.000058020 0.000141925 -0.000239786 10 1 -0.000154795 -0.000154326 0.000225032 11 1 -0.000088502 -0.000024480 -0.000064932 12 1 0.000107146 -0.000006626 0.000063477 13 1 -0.000023892 0.000110753 -0.000201158 14 1 -0.000112278 0.000127516 0.000053038 15 1 -0.000013612 -0.000071934 0.000195771 16 1 0.000097487 0.000131941 0.000068791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045266 RMS 0.000317686 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 = 0.000000248 at pt 13 Maximum DWI gradient std dev = 0.090907508 at pt 18 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 = 0.28962 NET REACTION COORDINATE UP TO THIS POINT = 11.32592 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009181 1.060798 -0.151950 2 6 0 1.412730 0.054769 0.450604 3 6 0 0.779221 -1.109117 -0.273576 4 6 0 -0.796044 -1.138320 -0.185559 5 6 0 -1.390923 0.099321 0.443258 6 6 0 -2.013135 1.051678 -0.217077 7 1 0 2.442470 1.875233 0.396813 8 1 0 1.351983 0.037905 1.524797 9 1 0 -1.272470 0.186508 1.509191 10 1 0 -2.148433 1.009251 -1.282619 11 1 0 -2.408876 1.917522 0.278785 12 1 0 2.083893 1.114759 -1.222548 13 1 0 1.170174 -2.038064 0.128629 14 1 0 1.066809 -1.065832 -1.317196 15 1 0 -1.195141 -1.258088 -1.185703 16 1 0 -1.102659 -2.006943 0.387584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315644 0.000000 3 C 2.497223 1.510099 0.000000 4 C 3.564623 2.589758 1.577993 0.000000 5 C 3.583214 2.804016 2.585285 1.510313 0.000000 6 C 4.022854 3.629900 3.531215 2.505672 1.315361 7 H 1.073399 2.092212 3.481690 4.461909 4.225036 8 H 2.071159 1.076041 2.208589 2.987114 2.949074 9 H 3.780609 2.889335 3.011037 2.203254 1.076032 10 H 4.308924 4.073939 3.751907 2.764879 2.092951 11 H 4.520922 4.254884 4.430531 3.486403 2.090247 12 H 1.074558 2.091287 2.747424 3.800756 3.985019 13 H 3.222670 2.131302 1.085152 2.185009 3.350615 14 H 2.601618 2.121444 1.083385 2.180843 3.239942 15 H 4.088222 3.346951 2.179971 1.083472 2.129414 16 H 4.402917 3.252969 2.187395 1.084902 2.126627 6 7 8 9 10 6 C 0.000000 7 H 4.572474 0.000000 8 H 3.922485 2.416047 0.000000 9 H 2.068117 4.229652 2.628704 0.000000 10 H 1.074934 4.964555 4.591080 3.039477 0.000000 11 H 1.073394 4.852965 4.385153 2.408677 1.825039 12 H 4.219075 1.824618 3.040265 4.425972 4.234067 13 H 4.449660 4.123658 2.508383 3.580668 4.721324 14 H 3.896173 3.671531 3.062105 3.876732 3.826872 15 H 2.634838 5.055124 3.938814 3.058643 2.461500 16 H 3.248037 5.257311 3.391154 2.469426 3.602866 11 12 13 14 15 11 H 0.000000 12 H 4.804519 0.000000 13 H 5.336553 3.549768 0.000000 14 H 4.850561 2.407986 1.745373 0.000000 15 H 3.701672 4.047694 2.816123 2.273911 0.000000 16 H 4.137567 4.742538 2.287749 2.915228 1.744870 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): 5.2587972 2.4433236 1.8952532 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 220.1704245912 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= 8.31D-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_BOAT_IRC1.chk" B after Tr= -0.000063 -0.000122 0.000051 Rot= 1.000000 0.000082 -0.000235 -0.000063 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=4722916. 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) = -231.682820308 A.U. after 10 cycles NFock= 10 Conv=0.33D-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=4698839. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-06 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 1.96D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889573 -0.000273532 0.000636334 2 6 0.000360653 -0.000205701 -0.000044534 3 6 -0.000134762 0.000400588 -0.000870392 4 6 -0.000086526 -0.000143935 0.000666827 5 6 -0.000021832 0.000661964 -0.000139783 6 6 -0.000975511 -0.000669353 -0.000427971 7 1 0.000091279 -0.000114335 0.000064937 8 1 0.000024180 -0.000078994 -0.000026245 9 1 0.000062994 0.000153240 -0.000255289 10 1 -0.000148127 -0.000160864 0.000221151 11 1 -0.000072459 -0.000024135 -0.000095722 12 1 0.000079341 0.000026582 0.000071097 13 1 -0.000049831 0.000168817 -0.000274324 14 1 -0.000159639 0.000158757 0.000110480 15 1 -0.000000947 -0.000094774 0.000292641 16 1 0.000141613 0.000195676 0.000070793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975511 RMS 0.000337645 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 = 0.000000346 at pt 13 Maximum DWI gradient std dev = 0.107469389 at pt 18 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 = 0.28966 NET REACTION COORDINATE UP TO THIS POINT = 11.61558 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021551 1.057626 -0.142512 2 6 0 1.417832 0.050272 0.450678 3 6 0 0.776062 -1.101006 -0.286370 4 6 0 -0.796633 -1.138729 -0.173491 5 6 0 -1.389226 0.107016 0.441481 6 6 0 -2.028223 1.044261 -0.224314 7 1 0 2.462590 1.862854 0.413639 8 1 0 1.358859 0.022046 1.524794 9 1 0 -1.254656 0.213375 1.503696 10 1 0 -2.180975 0.983347 -1.286586 11 1 0 -2.421354 1.915658 0.263887 12 1 0 2.094951 1.121672 -1.212654 13 1 0 1.176504 -2.036950 0.090001 14 1 0 1.046780 -1.034574 -1.333393 15 1 0 -1.210202 -1.281383 -1.164853 16 1 0 -1.088721 -1.997526 0.421899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315718 0.000000 3 C 2.496324 1.510149 0.000000 4 C 3.573107 2.589820 1.577191 0.000000 5 C 3.588609 2.807647 2.584097 1.510377 0.000000 6 C 4.050622 3.649510 3.531294 2.506959 1.315305 7 H 1.073411 2.092449 3.481215 4.469537 4.233230 8 H 2.071593 1.076104 2.209347 2.979550 2.955125 9 H 3.762486 2.877089 3.009277 2.202482 1.075975 10 H 4.356105 4.103673 3.753535 2.767415 2.093093 11 H 4.543213 4.272459 4.430182 3.487161 2.089978 12 H 1.074566 2.091186 2.745500 3.814515 3.988129 13 H 3.216298 2.131860 1.085357 2.183919 3.362009 14 H 2.597244 2.120726 1.083494 2.180457 3.222969 15 H 4.118298 3.360032 2.179338 1.083600 2.130730 16 H 4.396170 3.236837 2.186963 1.085052 2.125979 6 7 8 9 10 6 C 0.000000 7 H 4.609174 0.000000 8 H 3.946724 2.416912 0.000000 9 H 2.067558 4.210336 2.620594 0.000000 10 H 1.074927 5.022648 4.621513 3.039178 0.000000 11 H 1.073417 4.886525 4.411991 2.407504 1.825090 12 H 4.240680 1.824647 3.040498 4.407201 4.278801 13 H 4.456785 4.119130 2.516218 3.601810 4.721213 14 H 3.873920 3.667659 3.063180 3.860448 3.806914 15 H 2.638635 5.085988 3.941219 3.058992 2.467026 16 H 3.248496 5.245418 3.359419 2.466962 3.605211 11 12 13 14 15 11 H 0.000000 12 H 4.817426 0.000000 13 H 5.347703 3.537986 0.000000 14 H 4.825259 2.400548 1.745748 0.000000 15 H 3.705301 4.086685 2.800341 2.276684 0.000000 16 H 4.136894 4.747307 2.289750 2.927233 1.745108 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): 5.2910128 2.4234288 1.8872599 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 220.0566652469 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= 8.35D-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_BOAT_IRC1.chk" B after Tr= -0.000073 -0.000074 0.000054 Rot= 1.000000 0.000061 -0.000267 -0.000073 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=4722875. 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) = -231.683078341 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698788. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-06 5.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-08 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.90D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805347 -0.000202887 0.000746538 2 6 0.000419449 -0.000365926 -0.000029636 3 6 -0.000189374 0.000445320 -0.001078745 4 6 -0.000095292 -0.000238691 0.000871257 5 6 0.000038576 0.000698232 -0.000145490 6 6 -0.000941607 -0.000663432 -0.000580364 7 1 0.000087189 -0.000128901 0.000072749 8 1 0.000047785 -0.000119820 -0.000048657 9 1 0.000072523 0.000167902 -0.000259854 10 1 -0.000149274 -0.000170866 0.000204804 11 1 -0.000058591 -0.000026269 -0.000127723 12 1 0.000051172 0.000056924 0.000100698 13 1 -0.000074008 0.000221077 -0.000345425 14 1 -0.000206037 0.000191557 0.000159987 15 1 0.000008264 -0.000117474 0.000381537 16 1 0.000183878 0.000253254 0.000078325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078745 RMS 0.000375717 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 = 0.000000407 at pt 15 Maximum DWI gradient std dev = 0.111642355 at pt 12 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 = 0.28999 NET REACTION COORDINATE UP TO THIS POINT = 11.90557 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031188 1.055326 -0.132673 2 6 0 1.423214 0.044676 0.450668 3 6 0 0.772351 -1.092801 -0.299804 4 6 0 -0.796977 -1.139623 -0.160208 5 6 0 -1.387253 0.114666 0.439581 6 6 0 -2.040798 1.037319 -0.232335 7 1 0 2.480280 1.850671 0.431212 8 1 0 1.368712 0.002736 1.524652 9 1 0 -1.237815 0.240460 1.497612 10 1 0 -2.209537 0.957759 -1.290937 11 1 0 -2.430823 1.914903 0.247241 12 1 0 2.100327 1.131847 -1.202297 13 1 0 1.182303 -2.035694 0.048433 14 1 0 1.024509 -1.001530 -1.349674 15 1 0 -1.225581 -1.306733 -1.141425 16 1 0 -1.072910 -1.987348 0.458512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315801 0.000000 3 C 2.495407 1.510194 0.000000 4 C 3.580094 2.589398 1.576219 0.000000 5 C 3.591386 2.811360 2.582355 1.510435 0.000000 6 C 4.073245 3.667590 3.529273 2.508261 1.315249 7 H 1.073417 2.092698 3.480724 4.475718 4.239292 8 H 2.072088 1.076184 2.210087 2.972195 2.963993 9 H 3.742755 2.866269 3.008165 2.201667 1.075911 10 H 4.397140 4.130834 3.752172 2.769997 2.093239 11 H 4.559907 4.288675 4.427851 3.487922 2.089710 12 H 1.074584 2.091104 2.743551 3.826211 3.986683 13 H 3.210578 2.132550 1.085531 2.182664 3.373376 14 H 2.593290 2.120081 1.083578 2.179841 3.203736 15 H 4.147703 3.373007 2.178491 1.083703 2.132156 16 H 4.386660 3.218667 2.186377 1.085168 2.125472 6 7 8 9 10 6 C 0.000000 7 H 4.641335 0.000000 8 H 3.972672 2.417863 0.000000 9 H 2.066998 4.189776 2.617485 0.000000 10 H 1.074914 5.075182 4.652255 3.038875 0.000000 11 H 1.073436 4.914968 4.441242 2.406336 1.825125 12 H 4.254255 1.824671 3.040790 4.384891 4.314289 13 H 4.462132 4.115228 2.523721 3.624634 4.717972 14 H 3.847267 3.664134 3.064111 3.842875 3.781708 15 H 2.643029 5.116228 3.943733 3.059162 2.473549 16 H 3.250028 5.230324 3.325448 2.463747 3.609175 11 12 13 14 15 11 H 0.000000 12 H 4.821375 0.000000 13 H 5.357371 3.527097 0.000000 14 H 4.795314 2.393826 1.746167 0.000000 15 H 3.709439 4.124565 2.782994 2.280224 0.000000 16 H 4.137164 4.749431 2.292703 2.939479 1.745377 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): 5.3192740 2.4073463 1.8811342 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 219.9754347739 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= 8.39D-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_BOAT_IRC1.chk" B after Tr= -0.000080 -0.000028 0.000059 Rot= 1.000000 0.000042 -0.000284 -0.000079 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=4722875. 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) = -231.683375763 A.U. after 10 cycles NFock= 10 Conv=0.49D-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=4698788. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-06 5.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-08 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 9.68D-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 0.000736894 -0.000157993 0.000863533 2 6 0.000491683 -0.000513923 -0.000027001 3 6 -0.000259975 0.000516708 -0.001277874 4 6 -0.000089342 -0.000303459 0.001085875 5 6 0.000092999 0.000746430 -0.000158157 6 6 -0.000929799 -0.000680398 -0.000727171 7 1 0.000087551 -0.000141855 0.000083579 8 1 0.000073279 -0.000158069 -0.000076938 9 1 0.000083105 0.000185408 -0.000258648 10 1 -0.000154307 -0.000184473 0.000183885 11 1 -0.000048093 -0.000028849 -0.000157762 12 1 0.000023784 0.000083754 0.000138365 13 1 -0.000091943 0.000257853 -0.000405664 14 1 -0.000245517 0.000223097 0.000190346 15 1 0.000011096 -0.000138883 0.000449227 16 1 0.000218585 0.000294653 0.000094405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277874 RMS 0.000423040 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 = 0.000000363 at pt 11 Maximum DWI gradient std dev = 0.105216847 at pt 12 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 = 0.29027 NET REACTION COORDINATE UP TO THIS POINT = 12.19584 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038874 1.053603 -0.122651 2 6 0 1.428791 0.038295 0.450499 3 6 0 0.768159 -1.084531 -0.313457 4 6 0 -0.797011 -1.140693 -0.146215 5 6 0 -1.385148 0.122169 0.437609 6 6 0 -2.051561 1.030676 -0.240820 7 1 0 2.496215 1.838579 0.449086 8 1 0 1.380661 -0.018970 1.524165 9 1 0 -1.221905 0.267372 1.491041 10 1 0 -2.235039 0.932538 -1.295394 11 1 0 -2.438253 1.914778 0.229427 12 1 0 2.101684 1.144277 -1.191575 13 1 0 1.187179 -2.034014 0.005300 14 1 0 1.000698 -0.967622 -1.365378 15 1 0 -1.240656 -1.332910 -1.116175 16 1 0 -1.055645 -1.976446 0.495979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315885 0.000000 3 C 2.494542 1.510232 0.000000 4 C 3.585768 2.588488 1.575081 0.000000 5 C 3.592407 2.815219 2.580108 1.510489 0.000000 6 C 4.092206 3.684507 3.525649 2.509520 1.315202 7 H 1.073420 2.092945 3.480261 4.480600 4.243957 8 H 2.072598 1.076269 2.210754 2.964909 2.974933 9 H 3.722209 2.856815 3.007359 2.200861 1.075849 10 H 4.433545 4.155895 3.748595 2.772512 2.093397 11 H 4.572772 4.303962 4.423986 3.488651 2.089453 12 H 1.074601 2.091025 2.741708 3.836182 3.982078 13 H 3.205486 2.133318 1.085681 2.181281 3.384211 14 H 2.589891 2.119561 1.083642 2.179007 3.182872 15 H 4.175865 3.385353 2.177472 1.083786 2.133630 16 H 4.374923 3.199011 2.185626 1.085259 2.125127 6 7 8 9 10 6 C 0.000000 7 H 4.670219 0.000000 8 H 3.999635 2.418831 0.000000 9 H 2.066472 4.168786 2.618480 0.000000 10 H 1.074905 5.123367 4.682795 3.038602 0.000000 11 H 1.073453 4.939942 4.472117 2.405227 1.825149 12 H 4.262193 1.824686 3.041096 4.360233 4.343131 13 H 4.465684 4.111873 2.530769 3.647943 4.712092 14 H 3.817606 3.661095 3.064926 3.824174 3.753066 15 H 2.647707 5.145151 3.945775 3.059220 2.480559 16 H 3.252307 5.212708 3.290056 2.460185 3.614163 11 12 13 14 15 11 H 0.000000 12 H 4.819123 0.000000 13 H 5.365347 3.517153 0.000000 14 H 4.762145 2.387990 1.746632 0.000000 15 H 3.713807 4.160934 2.764712 2.284558 0.000000 16 H 4.138149 4.749261 2.296593 2.951428 1.745683 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): 5.3449337 2.3939627 1.8764078 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 219.9194508242 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= 8.44D-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_BOAT_IRC1.chk" B after Tr= -0.000084 0.000011 0.000064 Rot= 1.000000 0.000026 -0.000291 -0.000083 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=4722889. 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) = -231.683716358 A.U. after 10 cycles NFock= 10 Conv=0.51D-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=4698807. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 4.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-06 5.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-08 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.82D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 9.81D-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 0.000682846 -0.000131501 0.000979777 2 6 0.000570661 -0.000650624 -0.000037097 3 6 -0.000341650 0.000605833 -0.001455263 4 6 -0.000069297 -0.000337882 0.001295517 5 6 0.000136245 0.000801379 -0.000175039 6 6 -0.000931077 -0.000717846 -0.000862056 7 1 0.000090563 -0.000154210 0.000095757 8 1 0.000098700 -0.000193356 -0.000104069 9 1 0.000092507 0.000203932 -0.000257172 10 1 -0.000160310 -0.000200455 0.000164974 11 1 -0.000041030 -0.000031444 -0.000185123 12 1 -0.000001404 0.000107644 0.000175067 13 1 -0.000105339 0.000281837 -0.000453973 14 1 -0.000277604 0.000251557 0.000205574 15 1 0.000010002 -0.000157185 0.000498199 16 1 0.000246187 0.000322321 0.000114926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455263 RMS 0.000472739 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 = 0.000000418 at pt 23 Maximum DWI gradient std dev = 0.095819069 at pt 17 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 = 0.29041 NET REACTION COORDINATE UP TO THIS POINT = 12.48625 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045227 1.052234 -0.112542 2 6 0 1.434541 0.031334 0.450116 3 6 0 0.763543 -1.076186 -0.327098 4 6 0 -0.796715 -1.141720 -0.131813 5 6 0 -1.383010 0.129514 0.435597 6 6 0 -2.061087 1.024166 -0.249582 7 1 0 2.510979 1.826435 0.467045 8 1 0 1.394152 -0.042404 1.523186 9 1 0 -1.206816 0.294004 1.484035 10 1 0 -2.258293 0.907555 -1.299783 11 1 0 -2.444404 1.914935 0.210776 12 1 0 2.100230 1.158290 -1.180493 13 1 0 1.190931 -2.031743 -0.038575 14 1 0 0.975806 -0.933381 -1.380161 15 1 0 -1.255107 -1.359150 -1.089595 16 1 0 -1.037225 -1.964839 0.533458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315963 0.000000 3 C 2.493776 1.510265 0.000000 4 C 3.590326 2.587122 1.573797 0.000000 5 C 3.592308 2.819298 2.577422 1.510540 0.000000 6 C 4.108696 3.700636 3.520798 2.510691 1.315166 7 H 1.073422 2.093178 3.479857 4.484353 4.247786 8 H 2.073098 1.076358 2.211317 2.957603 2.987480 9 H 3.701318 2.848640 3.006649 2.200103 1.075790 10 H 4.466627 4.179346 3.743372 2.774868 2.093564 11 H 4.583184 4.318732 4.418940 3.489324 2.089217 12 H 1.074613 2.090947 2.740055 3.844746 3.975310 13 H 3.200969 2.134116 1.085815 2.179810 3.394266 14 H 2.587119 2.119204 1.083693 2.177983 3.160812 15 H 4.202572 3.396817 2.176331 1.083857 2.135109 16 H 4.361370 3.178251 2.184725 1.085336 2.124960 6 7 8 9 10 6 C 0.000000 7 H 4.696911 0.000000 8 H 4.027276 2.419772 0.000000 9 H 2.065997 4.147845 2.622925 0.000000 10 H 1.074900 5.168363 4.712953 3.038370 0.000000 11 H 1.073466 4.962794 4.504232 2.404211 1.825168 12 H 4.266280 1.824696 3.041396 4.333965 4.367359 13 H 4.467519 4.108980 2.537295 3.671053 4.703963 14 H 3.785884 3.658621 3.065660 3.804462 3.722217 15 H 2.652437 5.172474 3.947026 3.059219 2.487672 16 H 3.255088 5.193064 3.253753 2.456568 3.619728 11 12 13 14 15 11 H 0.000000 12 H 4.812675 0.000000 13 H 5.371601 3.508150 0.000000 14 H 4.726713 2.383125 1.747150 0.000000 15 H 3.718201 4.195719 2.745930 2.289690 0.000000 16 H 4.139676 4.747124 2.301386 2.962792 1.746034 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): 5.3691536 2.3823911 1.8726894 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 219.8823542276 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= 8.50D-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_BOAT_IRC1.chk" B after Tr= -0.000087 0.000044 0.000069 Rot= 1.000000 0.000014 -0.000293 -0.000084 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=4722945. 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) = -231.684099206 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4698879. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-06 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-08 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641640 -0.000117337 0.001088377 2 6 0.000651077 -0.000776602 -0.000058388 3 6 -0.000428493 0.000701974 -0.001603582 4 6 -0.000037921 -0.000345406 0.001487630 5 6 0.000167347 0.000856506 -0.000192726 6 6 -0.000940823 -0.000769684 -0.000981408 7 1 0.000094812 -0.000166508 0.000107396 8 1 0.000122815 -0.000225355 -0.000128986 9 1 0.000099742 0.000221577 -0.000257484 10 1 -0.000165747 -0.000217205 0.000150406 11 1 -0.000036971 -0.000034530 -0.000209811 12 1 -0.000023695 0.000128771 0.000208487 13 1 -0.000116842 0.000297951 -0.000491266 14 1 -0.000303130 0.000275658 0.000212604 15 1 0.000007939 -0.000170848 0.000533733 16 1 0.000268251 0.000341039 0.000135017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603582 RMS 0.000520408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 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 23 Maximum DWI gradient std dev = 0.086762013 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 12.77672 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050676 1.051067 -0.102384 2 6 0 1.440467 0.023921 0.449481 3 6 0 0.758548 -1.067752 -0.340597 4 6 0 -0.796092 -1.142558 -0.117185 5 6 0 -1.380903 0.136718 0.433564 6 6 0 -2.069793 1.017657 -0.258511 7 1 0 2.525004 1.814116 0.484991 8 1 0 1.408856 -0.067165 1.521604 9 1 0 -1.192444 0.320363 1.476620 10 1 0 -2.279900 0.882646 -1.303997 11 1 0 -2.449820 1.915131 0.191461 12 1 0 2.096772 1.173472 -1.169016 13 1 0 1.193468 -2.028791 -0.082688 14 1 0 0.950142 -0.899116 -1.393850 15 1 0 -1.268779 -1.384979 -1.062006 16 1 0 -1.017866 -1.952539 0.570459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316032 0.000000 3 C 2.493138 1.510293 0.000000 4 C 3.593926 2.585339 1.572391 0.000000 5 C 3.591519 2.823668 2.574358 1.510588 0.000000 6 C 4.123561 3.716273 3.514993 2.511736 1.315139 7 H 1.073424 2.093390 3.479529 4.487117 4.251166 8 H 2.073575 1.076449 2.211756 2.950237 3.001358 9 H 3.680355 2.841674 3.005912 2.199420 1.075736 10 H 4.497347 4.201574 3.736891 2.776988 2.093734 11 H 4.592104 4.333311 4.412969 3.489920 2.089007 12 H 1.074622 2.090870 2.738650 3.852143 3.967032 13 H 3.196986 2.134909 1.085942 2.178291 3.403429 14 H 2.585010 2.119029 1.083738 2.176803 3.137860 15 H 4.227763 3.407286 2.175113 1.083921 2.136554 16 H 4.346300 3.156649 2.183694 1.085407 2.124978 6 7 8 9 10 6 C 0.000000 7 H 4.722213 0.000000 8 H 4.055446 2.420655 0.000000 9 H 2.065584 4.127232 2.630392 0.000000 10 H 1.074902 5.211067 4.742687 3.038182 0.000000 11 H 1.073478 4.984500 4.537417 2.403312 1.825183 12 H 4.267735 1.824705 3.041684 4.306521 4.388400 13 H 4.467733 4.106480 2.543250 3.693581 4.693863 14 H 3.752735 3.656755 3.066338 3.783834 3.689976 15 H 2.657045 5.198095 3.947328 3.059189 2.494604 16 H 3.258191 5.171743 3.216876 2.453098 3.625547 11 12 13 14 15 11 H 0.000000 12 H 4.803380 0.000000 13 H 5.376172 3.500079 0.000000 14 H 4.689663 2.379271 1.747718 0.000000 15 H 3.722468 4.228954 2.726943 2.295603 0.000000 16 H 4.141618 4.743279 2.307036 2.973427 1.746431 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): 5.3928048 2.3720015 1.8696904 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 219.8593782129 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= 8.56D-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_BOAT_IRC1.chk" B after Tr= -0.000090 0.000070 0.000075 Rot= 1.000000 0.000004 -0.000291 -0.000085 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=4722973. 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) = -231.684520454 A.U. after 10 cycles NFock= 10 Conv=0.77D-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=4698917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 9.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-06 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-08 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 1.77D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611319 -0.000111910 0.001184303 2 6 0.000729414 -0.000890635 -0.000088987 3 6 -0.000514778 0.000796421 -0.001718268 4 6 0.000001363 -0.000329544 0.001653180 5 6 0.000186691 0.000907248 -0.000208802 6 6 -0.000956374 -0.000830156 -0.001082437 7 1 0.000099397 -0.000178685 0.000117188 8 1 0.000144947 -0.000253533 -0.000152478 9 1 0.000104426 0.000236978 -0.000259623 10 1 -0.000169871 -0.000233373 0.000140298 11 1 -0.000035477 -0.000038550 -0.000231714 12 1 -0.000042863 0.000146955 0.000238771 13 1 -0.000127971 0.000309361 -0.000518107 14 1 -0.000322466 0.000294438 0.000216094 15 1 0.000006690 -0.000178951 0.000559144 16 1 0.000285555 0.000353936 0.000151438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718268 RMS 0.000563160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.079066475 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 13.06722 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055520 1.050003 -0.092188 2 6 0 1.446584 0.016133 0.448562 3 6 0 0.753215 -1.059216 -0.353876 4 6 0 -0.795154 -1.143106 -0.102447 5 6 0 -1.378868 0.143813 0.431526 6 6 0 -2.077978 1.011050 -0.267541 7 1 0 2.538596 1.801523 0.502875 8 1 0 1.424581 -0.093010 1.519333 9 1 0 -1.178707 0.346497 1.468806 10 1 0 -2.300294 0.857660 -1.307961 11 1 0 -2.454890 1.915199 0.171582 12 1 0 2.091844 1.189561 -1.157096 13 1 0 1.194754 -2.025120 -0.126703 14 1 0 0.923940 -0.865031 -1.406360 15 1 0 -1.281599 -1.410088 -1.033634 16 1 0 -0.997746 -1.939563 0.606683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316092 0.000000 3 C 2.492645 1.510312 0.000000 4 C 3.596689 2.583183 1.570892 0.000000 5 C 3.590331 2.828386 2.570975 1.510632 0.000000 6 C 4.137398 3.731648 3.508434 2.512625 1.315124 7 H 1.073427 2.093576 3.479287 4.489003 4.254365 8 H 2.074020 1.076543 2.212057 2.942804 3.016411 9 H 3.659486 2.835875 3.005082 2.198833 1.075683 10 H 4.526391 4.222871 3.729425 2.778808 2.093900 11 H 4.600210 4.347949 4.406267 3.490422 2.088828 12 H 1.074629 2.090798 2.737534 3.858547 3.957670 13 H 3.193507 2.135665 1.086063 2.176756 3.411659 14 H 2.583578 2.119043 1.083779 2.175500 3.114244 15 H 4.251438 3.416723 2.173856 1.083982 2.137934 16 H 4.329937 3.134405 2.182556 1.085473 2.125180 6 7 8 9 10 6 C 0.000000 7 H 4.746698 0.000000 8 H 4.084089 2.421461 0.000000 9 H 2.065241 4.107124 2.640611 0.000000 10 H 1.074908 5.252130 4.772007 3.038039 0.000000 11 H 1.073488 5.005754 4.571611 2.402552 1.825196 12 H 4.267387 1.824717 3.041957 4.278157 4.407244 13 H 4.466423 4.104325 2.548589 3.715310 4.682002 14 H 3.718615 3.655517 3.066975 3.762380 3.656915 15 H 2.661396 5.221992 3.946612 3.059147 2.501135 16 H 3.261486 5.149002 3.179678 2.449913 3.631384 11 12 13 14 15 11 H 0.000000 12 H 4.792153 0.000000 13 H 5.379125 3.492944 0.000000 14 H 4.651459 2.376443 1.748333 0.000000 15 H 3.726485 4.260697 2.707972 2.302263 0.000000 16 H 4.143884 4.737922 2.313488 2.983260 1.746871 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): 5.4165268 2.3623510 1.8671981 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 219.8469623642 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= 8.62D-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_BOAT_IRC1.chk" B after Tr= -0.000093 0.000092 0.000080 Rot= 1.000000 -0.000004 -0.000288 -0.000085 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=4722932. 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) = -231.684974419 A.U. after 10 cycles NFock= 10 Conv=0.85D-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=4698870. 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= 4.04D-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= 1.03D-03 9.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-06 5.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.78D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589892 -0.000112969 0.001264099 2 6 0.000803255 -0.000990722 -0.000126836 3 6 -0.000595307 0.000882654 -0.001796729 4 6 0.000045090 -0.000293571 0.001786081 5 6 0.000195019 0.000951071 -0.000221951 6 6 -0.000975919 -0.000894461 -0.001162892 7 1 0.000103714 -0.000190401 0.000124320 8 1 0.000164676 -0.000277289 -0.000175340 9 1 0.000106450 0.000249283 -0.000262995 10 1 -0.000172311 -0.000247942 0.000134155 11 1 -0.000036183 -0.000043717 -0.000250557 12 1 -0.000058859 0.000161874 0.000266472 13 1 -0.000139200 0.000317533 -0.000534654 14 1 -0.000335516 0.000307244 0.000218389 15 1 0.000007028 -0.000181126 0.000575946 16 1 0.000298173 0.000362539 0.000162492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796729 RMS 0.000599060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 23 Maximum DWI gradient std dev = 0.072926382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 13.35773 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.059964 1.048970 -0.081954 2 6 0 1.452911 0.008023 0.447338 3 6 0 0.747588 -1.050578 -0.366882 4 6 0 -0.793919 -1.143288 -0.087680 5 6 0 -1.376937 0.150832 0.429491 6 6 0 -2.085861 1.004271 -0.276627 7 1 0 2.551976 1.788582 0.520669 8 1 0 1.441219 -0.119783 1.516301 9 1 0 -1.165543 0.372462 1.460597 10 1 0 -2.319791 0.832470 -1.311621 11 1 0 -2.459902 1.915016 0.151198 12 1 0 2.085808 1.206390 -1.144681 13 1 0 1.194782 -2.020727 -0.170370 14 1 0 0.897399 -0.831274 -1.417654 15 1 0 -1.293541 -1.434257 -1.004664 16 1 0 -0.977020 -1.925930 0.641935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316143 0.000000 3 C 2.492311 1.510322 0.000000 4 C 3.598704 2.580699 1.569328 0.000000 5 C 3.588943 2.833505 2.567334 1.510670 0.000000 6 C 4.150634 3.746938 3.501284 2.513330 1.315118 7 H 1.073432 2.093731 3.479137 4.490096 4.257569 8 H 2.074427 1.076640 2.212212 2.935330 3.032555 9 H 3.638821 2.831221 3.004130 2.198355 1.075632 10 H 4.554251 4.243457 3.721185 2.780276 2.094057 11 H 4.607991 4.362847 4.398994 3.490815 2.088685 12 H 1.074634 2.090733 2.736733 3.864073 3.947508 13 H 3.190516 2.136357 1.086180 2.175240 3.418953 14 H 2.582822 2.119247 1.083818 2.174107 3.090159 15 H 4.273617 3.425125 2.172598 1.084040 2.139220 16 H 4.312460 3.111689 2.181336 1.085538 2.125560 6 7 8 9 10 6 C 0.000000 7 H 4.770782 0.000000 8 H 4.113196 2.422173 0.000000 9 H 2.064973 4.087641 2.653416 0.000000 10 H 1.074918 5.292026 4.800950 3.037941 0.000000 11 H 1.073497 5.027068 4.606806 2.401949 1.825205 12 H 4.265817 1.824734 3.042213 4.249023 4.424588 13 H 4.463690 4.102480 2.553268 3.736114 4.668555 14 H 3.683886 3.654910 3.067581 3.740193 3.623479 15 H 2.665375 5.244171 3.944872 3.059105 2.507082 16 H 3.264868 5.125048 3.142382 2.447111 3.637056 11 12 13 14 15 11 H 0.000000 12 H 4.779637 0.000000 13 H 5.380538 3.486759 0.000000 14 H 4.612470 2.374638 1.748986 0.000000 15 H 3.730153 4.290992 2.689191 2.309625 0.000000 16 H 4.146399 4.731209 2.320680 2.992261 1.747345 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): 5.4407998 2.3531193 1.8650487 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 219.8423041195 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= 8.68D-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_BOAT_IRC1.chk" B after Tr= -0.000096 0.000108 0.000085 Rot= 1.000000 -0.000011 -0.000283 -0.000085 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=4722932. 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) = -231.685454282 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=4698870. 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= 4.04D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-06 4.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000575446 -0.000118874 0.001325453 2 6 0.000870823 -0.001074871 -0.000169600 3 6 -0.000665462 0.000955807 -0.001837981 4 6 0.000090003 -0.000240774 0.001882532 5 6 0.000193214 0.000986832 -0.000231740 6 6 -0.000998095 -0.000958522 -0.001221055 7 1 0.000107319 -0.000201218 0.000128300 8 1 0.000181697 -0.000296058 -0.000198020 9 1 0.000105850 0.000257987 -0.000266976 10 1 -0.000172910 -0.000260131 0.000131440 11 1 -0.000038783 -0.000050051 -0.000265989 12 1 -0.000071700 0.000173182 0.000292000 13 1 -0.000150383 0.000322940 -0.000541004 14 1 -0.000342020 0.000313743 0.000220389 15 1 0.000009124 -0.000177452 0.000584714 16 1 0.000305877 0.000367460 0.000167536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882532 RMS 0.000626847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000494 at pt 23 Maximum DWI gradient std dev = 0.068660106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 13.64825 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064158 1.047919 -0.071680 2 6 0 1.459473 -0.000375 0.445790 3 6 0 0.741711 -1.041844 -0.379573 4 6 0 -0.792408 -1.143045 -0.072951 5 6 0 -1.375131 0.157813 0.427465 6 6 0 -2.093615 0.997263 -0.285734 7 1 0 2.565304 1.775235 0.538350 8 1 0 1.458715 -0.147380 1.512446 9 1 0 -1.152909 0.398316 1.451989 10 1 0 -2.338631 0.806974 -1.314927 11 1 0 -2.465088 1.914484 0.130352 12 1 0 2.078911 1.223842 -1.131718 13 1 0 1.193571 -2.015634 -0.213485 14 1 0 0.870706 -0.797969 -1.427724 15 1 0 -1.304602 -1.457322 -0.975254 16 1 0 -0.955842 -1.911661 0.676079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316184 0.000000 3 C 2.492143 1.510319 0.000000 4 C 3.600041 2.577936 1.567730 0.000000 5 C 3.587499 2.839074 2.563495 1.510700 0.000000 6 C 4.163588 3.762292 3.493685 2.513829 1.315123 7 H 1.073439 2.093853 3.479081 4.490465 4.260913 8 H 2.074791 1.076739 2.212215 2.927864 3.049756 9 H 3.618435 2.827708 3.003042 2.197999 1.075581 10 H 4.581296 4.263512 3.712347 2.781346 2.094200 11 H 4.615823 4.378169 4.391293 3.491085 2.088582 12 H 1.074639 2.090680 2.736267 3.868800 3.936734 13 H 3.188007 2.136964 1.086292 2.173769 3.425335 14 H 2.582728 2.119636 1.083852 2.172656 3.065784 15 H 4.294325 3.432517 2.171371 1.084095 2.140387 16 H 4.294026 3.088656 2.180061 1.085600 2.126108 6 7 8 9 10 6 C 0.000000 7 H 4.794777 0.000000 8 H 4.142790 2.422778 0.000000 9 H 2.064788 4.068876 2.668711 0.000000 10 H 1.074933 5.331111 4.829562 3.037888 0.000000 11 H 1.073505 5.048831 4.643026 2.401521 1.825213 12 H 4.263449 1.824758 3.042449 4.219205 4.440948 13 H 4.459636 4.100926 2.557246 3.755918 4.653681 14 H 3.648863 3.654926 3.068162 3.717373 3.590043 15 H 2.668889 5.264655 3.942146 3.059071 2.512296 16 H 3.268249 5.100063 3.105202 2.444763 3.642415 11 12 13 14 15 11 H 0.000000 12 H 4.766312 0.000000 13 H 5.380505 3.481549 0.000000 14 H 4.573021 2.373836 1.749665 0.000000 15 H 3.733386 4.319870 2.670744 2.317637 0.000000 16 H 4.149100 4.723265 2.328542 3.000429 1.747843 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): 5.4659984 2.3440635 1.8631085 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 219.8430415554 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= 8.74D-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_BOAT_IRC1.chk" B after Tr= -0.000099 0.000121 0.000089 Rot= 1.000000 -0.000017 -0.000278 -0.000085 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=4722976. 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) = -231.685952569 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4698931. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 4.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-06 5.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.80D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-15 1.11D-08. 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 0.000566154 -0.000128287 0.001366936 2 6 0.000930770 -0.001141464 -0.000214677 3 6 -0.000721313 0.001012281 -0.001842442 4 6 0.000133206 -0.000174608 0.001940589 5 6 0.000182296 0.001014211 -0.000238453 6 6 -0.001021830 -0.001018747 -0.001255779 7 1 0.000109869 -0.000210683 0.000128861 8 1 0.000195768 -0.000309362 -0.000220640 9 1 0.000102765 0.000262837 -0.000271063 10 1 -0.000171657 -0.000269328 0.000131689 11 1 -0.000042990 -0.000057427 -0.000277648 12 1 -0.000081435 0.000180562 0.000315559 13 1 -0.000161058 0.000325562 -0.000537412 14 1 -0.000341783 0.000313918 0.000222199 15 1 0.000012824 -0.000168364 0.000585669 16 1 0.000308414 0.000368899 0.000166611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940589 RMS 0.000645780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000490 at pt 23 Maximum DWI gradient std dev = 0.065459260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 13.93877 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068214 1.046814 -0.061360 2 6 0 1.466295 -0.009038 0.443907 3 6 0 0.735632 -1.033026 -0.391913 4 6 0 -0.790646 -1.142329 -0.058316 5 6 0 -1.373471 0.164792 0.425444 6 6 0 -2.101381 0.989984 -0.294830 7 1 0 2.578703 1.761440 0.555892 8 1 0 1.477048 -0.175726 1.507712 9 1 0 -1.140767 0.424113 1.442972 10 1 0 -2.357014 0.781090 -1.317833 11 1 0 -2.470641 1.913524 0.109088 12 1 0 2.071330 1.241831 -1.118155 13 1 0 1.191150 -2.009885 -0.255864 14 1 0 0.844045 -0.765222 -1.436580 15 1 0 -1.314790 -1.479158 -0.945554 16 1 0 -0.934359 -1.896783 0.709018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316216 0.000000 3 C 2.492143 1.510303 0.000000 4 C 3.600755 2.574948 1.566128 0.000000 5 C 3.586104 2.845142 2.559523 1.510720 0.000000 6 C 4.176513 3.777842 3.485776 2.514105 1.315138 7 H 1.073447 2.093940 3.479121 4.490170 4.264502 8 H 2.075107 1.076839 2.212066 2.920479 3.068015 9 H 3.598380 2.825337 3.001821 2.197770 1.075529 10 H 4.607817 4.283191 3.703080 2.781984 2.094324 11 H 4.624007 4.394065 4.383302 3.491223 2.088522 12 H 1.074643 2.090641 2.736145 3.872774 3.925476 13 H 3.185982 2.137469 1.086398 2.172370 3.430843 14 H 2.583272 2.120198 1.083882 2.171183 3.041289 15 H 4.313589 3.438937 2.170203 1.084146 2.141413 16 H 4.274774 3.065453 2.178760 1.085659 2.126811 6 7 8 9 10 6 C 0.000000 7 H 4.818926 0.000000 8 H 4.172911 2.423266 0.000000 9 H 2.064690 4.050902 2.686439 0.000000 10 H 1.074952 5.369658 4.857904 3.037883 0.000000 11 H 1.073512 5.071354 4.680316 2.401282 1.825218 12 H 4.260611 1.824789 3.042666 4.188747 4.456723 13 H 4.454379 4.099651 2.560483 3.774683 4.637541 14 H 3.613845 3.655544 3.068721 3.694025 3.556959 15 H 2.671858 5.283474 3.938503 3.059049 2.516653 16 H 3.271555 5.074213 3.068359 2.442918 3.647338 11 12 13 14 15 11 H 0.000000 12 H 4.752556 0.000000 13 H 5.379129 3.477344 0.000000 14 H 4.533421 2.374002 1.750359 0.000000 15 H 3.736114 4.347341 2.652749 2.326237 0.000000 16 H 4.151929 4.714194 2.337002 3.007780 1.748356 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): 5.4924279 2.3349906 1.8612605 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 219.8470502091 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= 8.80D-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_BOAT_IRC1.chk" B after Tr= -0.000103 0.000129 0.000093 Rot= 1.000000 -0.000022 -0.000271 -0.000085 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=4722991. 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) = -231.686461529 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4698952. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-06 5.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 6.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.78D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560261 -0.000140045 0.001387855 2 6 0.000982058 -0.001189418 -0.000259293 3 6 -0.000759746 0.001049561 -0.001811754 4 6 0.000172294 -0.000098713 0.001959907 5 6 0.000163446 0.001033352 -0.000242938 6 6 -0.001046240 -0.001071935 -0.001266519 7 1 0.000111090 -0.000218358 0.000125911 8 1 0.000206699 -0.000316848 -0.000243075 9 1 0.000097422 0.000263762 -0.000274910 10 1 -0.000168656 -0.000275047 0.000134517 11 1 -0.000048506 -0.000065613 -0.000285207 12 1 -0.000088142 0.000183755 0.000337188 13 1 -0.000170635 0.000325182 -0.000524392 14 1 -0.000334799 0.000308037 0.000223510 15 1 0.000017803 -0.000154574 0.000578981 16 1 0.000305653 0.000366903 0.000160220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959907 RMS 0.000655542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 23 Maximum DWI gradient std dev = 0.063207140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 14.22930 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072217 1.045625 -0.050992 2 6 0 1.473408 -0.017948 0.441682 3 6 0 0.729406 -1.024144 -0.403867 4 6 0 -0.788656 -1.141095 -0.043827 5 6 0 -1.371972 0.171811 0.423417 6 6 0 -2.109285 0.982401 -0.303881 7 1 0 2.592263 1.747169 0.573266 8 1 0 1.496220 -0.204760 1.502049 9 1 0 -1.129088 0.449907 1.433524 10 1 0 -2.375113 0.754755 -1.320287 11 1 0 -2.476733 1.912067 0.087454 12 1 0 2.063192 1.260286 -1.103943 13 1 0 1.187561 -2.003542 -0.297340 14 1 0 0.817603 -0.733137 -1.444246 15 1 0 -1.324119 -1.499661 -0.915712 16 1 0 -0.912723 -1.881317 0.740682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316240 0.000000 3 C 2.492309 1.510272 0.000000 4 C 3.600887 2.571791 1.564550 0.000000 5 C 3.584837 2.851759 2.555484 1.510728 0.000000 6 C 4.189619 3.793712 3.477699 2.514146 1.315162 7 H 1.073457 2.093990 3.479253 4.489264 4.268415 8 H 2.075372 1.076939 2.211767 2.913265 3.087358 9 H 3.578690 2.824115 3.000473 2.197670 1.075475 10 H 4.634055 4.302641 3.693555 2.782165 2.094426 11 H 4.632800 4.410674 4.375164 3.491223 2.088506 12 H 1.074647 2.090618 2.736368 3.876017 3.913816 13 H 3.184450 2.137859 1.086497 2.171063 3.435530 14 H 2.584416 2.120919 1.083906 2.169717 3.016842 15 H 4.331434 3.444437 2.169117 1.084193 2.142283 16 H 4.254833 3.042230 2.177459 1.085715 2.127652 6 7 8 9 10 6 C 0.000000 7 H 4.843430 0.000000 8 H 4.203618 2.423629 0.000000 9 H 2.064682 4.033781 2.706571 0.000000 10 H 1.074974 5.407888 4.886049 3.037925 0.000000 11 H 1.073517 5.094892 4.718728 2.401242 1.825221 12 H 4.257568 1.824829 3.042862 4.157656 4.472239 13 H 4.448044 4.098656 2.562945 3.792383 4.620311 14 H 3.579131 3.656732 3.069260 3.670254 3.524574 15 H 2.674221 5.300661 3.934037 3.059047 2.520051 16 H 3.274715 5.047660 3.032083 2.441609 3.651719 11 12 13 14 15 11 H 0.000000 12 H 4.738687 0.000000 13 H 5.376534 3.474178 0.000000 14 H 4.493980 2.375086 1.751055 0.000000 15 H 3.738281 4.373398 2.635303 2.335355 0.000000 16 H 4.154829 4.704081 2.345980 3.014342 1.748871 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): 5.5203489 2.3257392 1.8593966 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 219.8523160843 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= 8.86D-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_BOAT_IRC1.chk" B after Tr= -0.000108 0.000133 0.000096 Rot= 1.000000 -0.000027 -0.000265 -0.000084 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=4723102. 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) = -231.686973443 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-06 5.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 6.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.82D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556101 -0.000153125 0.001388195 2 6 0.001023871 -0.001218252 -0.000300654 3 6 -0.000778587 0.001066129 -0.001748631 4 6 0.000205433 -0.000016833 0.001941564 5 6 0.000138021 0.001044644 -0.000246455 6 6 -0.001070536 -0.001115287 -0.001253357 7 1 0.000110776 -0.000223844 0.000119515 8 1 0.000214337 -0.000318302 -0.000265024 9 1 0.000090124 0.000260836 -0.000278319 10 1 -0.000164101 -0.000276928 0.000139601 11 1 -0.000055012 -0.000074295 -0.000288412 12 1 -0.000091931 0.000182578 0.000356800 13 1 -0.000178500 0.000321538 -0.000502737 14 1 -0.000321314 0.000296625 0.000223811 15 1 0.000023660 -0.000136990 0.000564927 16 1 0.000297658 0.000361505 0.000149177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941564 RMS 0.000656192 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= -0.0000150327 Current lowest Hessian eigenvalue = 0.0000546460 Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000462 at pt 24 Maximum DWI gradient std dev = 0.061815370 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 14.51982 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00112 0.29054 3 -0.00425 0.58099 4 -0.00887 0.87145 5 -0.01444 1.16190 6 -0.02046 1.45235 7 -0.02660 1.74279 8 -0.03258 2.03325 9 -0.03821 2.32369 10 -0.04335 2.61409 11 -0.04790 2.90440 12 -0.05183 3.19459 13 -0.05519 3.48470 14 -0.05808 3.77487 15 -0.06060 4.06518 16 -0.06280 4.35561 17 -0.06473 4.64608 18 -0.06643 4.93659 19 -0.06792 5.22711 20 -0.06923 5.51763 21 -0.07039 5.80815 22 -0.07140 6.09865 23 -0.07231 6.38913 24 -0.07311 6.67960 25 -0.07384 6.97007 26 -0.07450 7.26055 27 -0.07511 7.55104 28 -0.07567 7.84155 29 -0.07619 8.13207 30 -0.07667 8.42261 31 -0.07712 8.71314 32 -0.07753 9.00368 33 -0.07791 9.29421 34 -0.07826 9.58473 35 -0.07857 9.87524 36 -0.07886 10.16571 37 -0.07912 10.45612 38 -0.07935 10.74637 39 -0.07957 11.03631 40 -0.07979 11.32592 41 -0.08002 11.61558 42 -0.08028 11.90557 43 -0.08057 12.19584 44 -0.08092 12.48625 45 -0.08130 12.77672 46 -0.08172 13.06722 47 -0.08217 13.35773 48 -0.08265 13.64825 49 -0.08315 13.93877 50 -0.08366 14.22930 51 -0.08417 14.51982 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072217 1.045625 -0.050992 2 6 0 1.473408 -0.017948 0.441682 3 6 0 0.729406 -1.024144 -0.403867 4 6 0 -0.788656 -1.141095 -0.043827 5 6 0 -1.371972 0.171811 0.423417 6 6 0 -2.109285 0.982401 -0.303881 7 1 0 2.592263 1.747169 0.573266 8 1 0 1.496220 -0.204760 1.502049 9 1 0 -1.129088 0.449907 1.433524 10 1 0 -2.375113 0.754755 -1.320287 11 1 0 -2.476733 1.912067 0.087454 12 1 0 2.063192 1.260286 -1.103943 13 1 0 1.187561 -2.003542 -0.297340 14 1 0 0.817603 -0.733137 -1.444246 15 1 0 -1.324119 -1.499661 -0.915712 16 1 0 -0.912723 -1.881317 0.740682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316240 0.000000 3 C 2.492309 1.510272 0.000000 4 C 3.600887 2.571791 1.564550 0.000000 5 C 3.584837 2.851759 2.555484 1.510728 0.000000 6 C 4.189619 3.793712 3.477699 2.514146 1.315162 7 H 1.073457 2.093990 3.479253 4.489264 4.268415 8 H 2.075372 1.076939 2.211767 2.913265 3.087358 9 H 3.578690 2.824115 3.000473 2.197670 1.075475 10 H 4.634055 4.302641 3.693555 2.782165 2.094426 11 H 4.632800 4.410674 4.375164 3.491223 2.088506 12 H 1.074647 2.090618 2.736368 3.876017 3.913816 13 H 3.184450 2.137859 1.086497 2.171063 3.435530 14 H 2.584416 2.120919 1.083906 2.169717 3.016842 15 H 4.331434 3.444437 2.169117 1.084193 2.142283 16 H 4.254833 3.042230 2.177459 1.085715 2.127652 6 7 8 9 10 6 C 0.000000 7 H 4.843430 0.000000 8 H 4.203618 2.423629 0.000000 9 H 2.064682 4.033781 2.706571 0.000000 10 H 1.074974 5.407888 4.886049 3.037925 0.000000 11 H 1.073517 5.094892 4.718728 2.401242 1.825221 12 H 4.257568 1.824829 3.042862 4.157656 4.472239 13 H 4.448044 4.098656 2.562945 3.792383 4.620311 14 H 3.579131 3.656732 3.069260 3.670254 3.524574 15 H 2.674221 5.300661 3.934037 3.059047 2.520051 16 H 3.274715 5.047660 3.032083 2.441609 3.651719 11 12 13 14 15 11 H 0.000000 12 H 4.738687 0.000000 13 H 5.376534 3.474178 0.000000 14 H 4.493980 2.375086 1.751055 0.000000 15 H 3.738281 4.373398 2.635303 2.335355 0.000000 16 H 4.154829 4.704081 2.345980 3.014342 1.748871 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): 5.5203489 2.3257392 1.8593966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17071 -11.16875 -11.16847 -11.16816 -11.15538 Alpha occ. eigenvalues -- -11.15289 -1.09732 -1.04694 -0.97470 -0.86634 Alpha occ. eigenvalues -- -0.77205 -0.73563 -0.65866 -0.62718 -0.60640 Alpha occ. eigenvalues -- -0.58451 -0.55901 -0.52538 -0.49525 -0.47967 Alpha occ. eigenvalues -- -0.45845 -0.35918 -0.35743 Alpha virt. eigenvalues -- 0.18280 0.20404 0.27683 0.28554 0.31217 Alpha virt. eigenvalues -- 0.32123 0.32834 0.34011 0.36173 0.37571 Alpha virt. eigenvalues -- 0.39933 0.41396 0.45444 0.47897 0.55411 Alpha virt. eigenvalues -- 0.59711 0.61462 0.83940 0.92296 0.93473 Alpha virt. eigenvalues -- 0.95035 0.96679 1.01659 1.03077 1.04973 Alpha virt. eigenvalues -- 1.09003 1.09828 1.11137 1.12255 1.13897 Alpha virt. eigenvalues -- 1.19438 1.19596 1.28719 1.30677 1.34634 Alpha virt. eigenvalues -- 1.34777 1.37423 1.38503 1.40418 1.41426 Alpha virt. eigenvalues -- 1.43179 1.45566 1.60358 1.64715 1.72042 Alpha virt. eigenvalues -- 1.74941 1.79228 1.96571 2.20166 2.25962 Alpha virt. eigenvalues -- 2.56875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185310 0.547284 -0.082203 0.000485 0.001099 -0.000144 2 C 0.547284 5.282714 0.274639 -0.074457 -0.013823 -0.000619 3 C -0.082203 0.274639 5.437348 0.236293 -0.080339 0.001497 4 C 0.000485 -0.074457 0.236293 5.453317 0.269761 -0.079017 5 C 0.001099 -0.013823 -0.080339 0.269761 5.271152 0.544982 6 C -0.000144 -0.000619 0.001497 -0.079017 0.544982 5.194849 7 H 0.395509 -0.051221 0.002732 -0.000075 0.000035 0.000008 8 H -0.040379 0.398538 -0.039631 0.000592 -0.000242 -0.000005 9 H 0.000126 0.001584 -0.000160 -0.040770 0.400491 -0.041987 10 H -0.000009 0.000016 0.000014 -0.001789 -0.055004 0.399873 11 H 0.000004 0.000003 -0.000068 0.002542 -0.051024 0.396918 12 H 0.400318 -0.054875 -0.001987 0.000029 0.000047 0.000002 13 H 0.001004 -0.048482 0.384731 -0.045091 0.003905 -0.000038 14 H 0.001452 -0.052997 0.393322 -0.041516 0.001401 0.000647 15 H -0.000053 0.003318 -0.038598 0.392210 -0.047406 0.000578 16 H -0.000008 0.001201 -0.045754 0.387747 -0.048409 0.002006 7 8 9 10 11 12 1 C 0.395509 -0.040379 0.000126 -0.000009 0.000004 0.400318 2 C -0.051221 0.398538 0.001584 0.000016 0.000003 -0.054875 3 C 0.002732 -0.039631 -0.000160 0.000014 -0.000068 -0.001987 4 C -0.000075 0.000592 -0.040770 -0.001789 0.002542 0.000029 5 C 0.000035 -0.000242 0.400491 -0.055004 -0.051024 0.000047 6 C 0.000008 -0.000005 -0.041987 0.399873 0.396918 0.000002 7 H 0.468722 -0.001972 0.000003 0.000000 0.000000 -0.021696 8 H -0.001972 0.461144 0.000382 0.000000 -0.000001 0.002285 9 H 0.000003 0.000382 0.457917 0.002359 -0.002261 0.000002 10 H 0.000000 0.000000 0.002359 0.473859 -0.021951 0.000000 11 H 0.000000 -0.000001 -0.002261 -0.021951 0.467199 0.000000 12 H -0.021696 0.002285 0.000002 0.000000 0.000000 0.467769 13 H -0.000064 -0.000469 -0.000015 -0.000001 0.000001 0.000080 14 H 0.000087 0.002268 0.000003 0.000031 -0.000002 0.002550 15 H 0.000001 -0.000019 0.002166 0.002022 0.000031 -0.000002 16 H 0.000001 0.000559 -0.001335 0.000033 -0.000061 0.000000 13 14 15 16 1 C 0.001004 0.001452 -0.000053 -0.000008 2 C -0.048482 -0.052997 0.003318 0.001201 3 C 0.384731 0.393322 -0.038598 -0.045754 4 C -0.045091 -0.041516 0.392210 0.387747 5 C 0.003905 0.001401 -0.047406 -0.048409 6 C -0.000038 0.000647 0.000578 0.002006 7 H -0.000064 0.000087 0.000001 0.000001 8 H -0.000469 0.002268 -0.000019 0.000559 9 H -0.000015 0.000003 0.002166 -0.001335 10 H -0.000001 0.000031 0.002022 0.000033 11 H 0.000001 -0.000002 0.000031 -0.000061 12 H 0.000080 0.002550 -0.000002 0.000000 13 H 0.509048 -0.023192 0.000441 -0.002805 14 H -0.023192 0.496928 -0.003654 0.002778 15 H 0.000441 -0.003654 0.489835 -0.023672 16 H -0.002805 0.002778 -0.023672 0.511540 Mulliken charges: 1 1 C -0.409794 2 C -0.212822 3 C -0.441836 4 C -0.460264 5 C -0.196626 6 C -0.419549 7 H 0.207930 8 H 0.216950 9 H 0.221496 10 H 0.200545 11 H 0.208669 12 H 0.205478 13 H 0.220947 14 H 0.219895 15 H 0.222802 16 H 0.216179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003614 2 C 0.004128 3 C -0.000994 4 C -0.021283 5 C 0.024870 6 C -0.010336 APT charges: 1 1 C -0.897449 2 C -0.493937 3 C -0.889987 4 C -0.993508 5 C -0.426537 6 C -0.908242 7 H 0.597889 8 H 0.431162 9 H 0.388065 10 H 0.437852 11 H 0.568323 12 H 0.387549 13 H 0.500379 14 H 0.380718 15 H 0.461784 16 H 0.455938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087990 2 C -0.062775 3 C -0.008890 4 C -0.075787 5 C -0.038471 6 C 0.097933 Electronic spatial extent (au): = 714.0448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0830 Y= -0.3210 Z= 0.0543 Tot= 0.3360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9378 YY= -37.9889 ZZ= -36.5829 XY= 0.1974 XZ= 1.0468 YZ= 0.0839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1013 YY= 0.8476 ZZ= 2.2537 XY= 0.1974 XZ= 1.0468 YZ= 0.0839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0112 YYY= 0.1974 ZZZ= 0.9702 XYY= 0.3005 XXY= 6.8934 XXZ= -2.0826 XZZ= 0.3688 YZZ= 0.5908 YYZ= 1.3080 XYZ= -0.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.6436 YYYY= -258.4290 ZZZZ= -97.1903 XXXY= 1.6877 XXXZ= 1.8862 YYYX= -3.6119 YYYZ= -3.3327 ZZZX= -6.5907 ZZZY= -5.2483 XXYY= -132.4820 XXZZ= -114.4256 YYZZ= -60.3238 XXYZ= 0.0116 YYXZ= -3.2508 ZZXY= 1.7413 N-N= 2.198523160843D+02 E-N=-9.779740234157D+02 KE= 2.312723295592D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.277 0.709 53.137 4.980 -6.642 48.705 This type of calculation cannot be archived. Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 11:05:01 2013.