Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11728. 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 05-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ga uche_3 files\BoatIRC150steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g geom=connectivity genc hk ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=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=150,44=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=150,44=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; --------------- BoatIRC150steps --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06923 1.20665 -0.17914 C 1.38945 0.00097 0.41427 C 1.07035 -1.20588 -0.17765 C -1.06896 -1.20674 -0.17919 C -1.38948 -0.00093 0.41394 C -1.07048 1.20596 -0.1777 H 1.2751 2.12498 0.33817 H 1.56484 0.00171 1.47629 H -1.56627 -0.00173 1.4757 H -1.09723 1.28147 -1.24896 H -1.27704 2.12293 0.34177 H 1.09515 1.27974 -1.2506 H 1.27684 -2.12311 0.34138 H 1.0976 -1.28083 -1.24895 H -1.09487 -1.2806 -1.25059 H -1.27476 -2.12476 0.33872 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 = 150 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 1.069229 1.206648 -0.179143 2 6 0 1.389450 0.000974 0.414266 3 6 0 1.070347 -1.205878 -0.177652 4 6 0 -1.068960 -1.206740 -0.179193 5 6 0 -1.389479 -0.000932 0.413938 6 6 0 -1.070479 1.205963 -0.177704 7 1 0 1.275096 2.124975 0.338165 8 1 0 1.564838 0.001712 1.476288 9 1 0 -1.566274 -0.001731 1.475701 10 1 0 -1.097225 1.281465 -1.248958 11 1 0 -1.277038 2.122933 0.341767 12 1 0 1.095147 1.279740 -1.250599 13 1 0 1.276836 -2.123108 0.341379 14 1 0 1.097599 -1.280831 -1.248953 15 1 0 -1.094874 -1.280600 -1.250594 16 1 0 -1.274758 -2.124756 0.338723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381422 0.000000 3 C 2.412527 1.381552 0.000000 4 C 3.224328 2.802596 2.139308 0.000000 5 C 2.802720 2.778930 2.802252 1.381488 0.000000 6 C 2.139709 2.802441 3.224921 2.412704 1.381447 7 H 1.073924 2.128438 3.376769 4.106408 3.409572 8 H 2.106644 1.076407 2.106730 3.337344 3.139520 9 H 3.338348 3.140534 3.336962 2.106666 1.076382 10 H 2.417359 3.254155 3.468853 2.708572 2.120183 11 H 2.572138 3.408537 4.106214 3.376599 2.128063 12 H 1.074259 2.119819 2.707421 3.466101 3.253332 13 H 3.376584 2.128314 1.073938 2.571670 3.408538 14 H 2.707924 2.120023 1.074266 2.417406 3.254060 15 H 3.466663 3.253622 2.417637 1.074256 2.120144 16 H 4.106180 3.409170 2.571089 1.073938 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.571464 0.000000 8 H 3.336286 2.426421 0.000000 9 H 2.106676 3.726963 3.131114 0.000000 10 H 1.074244 2.976302 4.018870 3.048010 0.000000 11 H 1.073942 2.552137 3.723302 2.425626 1.808537 12 H 2.417950 1.808584 3.047930 4.019707 2.192373 13 H 4.106342 4.248085 2.426072 3.724272 4.444823 14 H 3.468758 3.761644 3.047978 4.019460 3.373813 15 H 2.708262 4.442843 4.019238 3.048017 2.562067 16 H 3.376702 4.956003 3.725483 2.425889 3.762259 11 12 13 14 15 11 H 0.000000 12 H 2.978903 0.000000 13 H 4.954910 3.761220 0.000000 14 H 4.444649 2.560573 1.808511 0.000000 15 H 3.762025 3.369204 2.978121 2.192474 0.000000 16 H 4.247691 4.442183 2.551596 2.976744 1.808559 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): 4.5350751 3.7601460 2.3809638 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 228.8491743129 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) = -231.602802136 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.63D-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= 5.27D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09243 -1.03908 -0.94470 -0.87850 Alpha occ. eigenvalues -- -0.77588 -0.72506 -0.66475 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52286 -0.50441 -0.48531 Alpha occ. eigenvalues -- -0.47659 -0.31357 -0.29210 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28735 0.30578 Alpha virt. eigenvalues -- 0.31842 0.34073 0.35698 0.37627 0.38685 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43029 0.48098 0.53549 Alpha virt. eigenvalues -- 0.59314 0.63302 0.84107 0.87173 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98627 1.00489 1.01012 1.07034 Alpha virt. eigenvalues -- 1.08313 1.09471 1.12989 1.16186 1.18648 Alpha virt. eigenvalues -- 1.25697 1.25779 1.31740 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36831 1.37289 1.37355 1.40836 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46658 1.47398 1.61236 1.78604 Alpha virt. eigenvalues -- 1.84836 1.86685 1.97393 2.11095 2.63506 Alpha virt. eigenvalues -- 2.69628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342326 0.439357 -0.105905 -0.020021 -0.033034 0.080989 2 C 0.439357 5.282101 0.439163 -0.033057 -0.086212 -0.033043 3 C -0.105905 0.439163 5.342475 0.081249 -0.033077 -0.020023 4 C -0.020021 -0.033057 0.081249 5.342352 0.439135 -0.105847 5 C -0.033034 -0.086212 -0.033077 0.439135 5.282146 0.439348 6 C 0.080989 -0.033043 -0.020023 -0.105847 0.439348 5.342364 7 H 0.392458 -0.044173 0.003247 0.000120 0.000415 -0.009515 8 H -0.043487 0.407738 -0.043482 0.000480 -0.000290 0.000475 9 H 0.000477 -0.000293 0.000475 -0.043479 0.407769 -0.043468 10 H -0.016287 -0.000076 0.000332 0.000906 -0.054271 0.395185 11 H -0.009487 0.000417 0.000120 0.003249 -0.044244 0.392464 12 H 0.395188 -0.054347 0.000902 0.000335 -0.000073 -0.016276 13 H 0.003250 -0.044203 0.392460 -0.009516 0.000416 0.000120 14 H 0.000899 -0.054301 0.395160 -0.016293 -0.000072 0.000333 15 H 0.000334 -0.000074 -0.016299 0.395185 -0.054285 0.000910 16 H 0.000121 0.000418 -0.009531 0.392446 -0.044211 0.003248 7 8 9 10 11 12 1 C 0.392458 -0.043487 0.000477 -0.016287 -0.009487 0.395188 2 C -0.044173 0.407738 -0.000293 -0.000076 0.000417 -0.054347 3 C 0.003247 -0.043482 0.000475 0.000332 0.000120 0.000902 4 C 0.000120 0.000480 -0.043479 0.000906 0.003249 0.000335 5 C 0.000415 -0.000290 0.407769 -0.054271 -0.044244 -0.000073 6 C -0.009515 0.000475 -0.043468 0.395185 0.392464 -0.016276 7 H 0.468243 -0.002365 -0.000007 0.000225 -0.000082 -0.023484 8 H -0.002365 0.469840 0.000042 -0.000006 -0.000007 0.002377 9 H -0.000007 0.000042 0.469751 0.002372 -0.002372 -0.000006 10 H 0.000225 -0.000006 0.002372 0.477378 -0.023491 -0.001574 11 H -0.000082 -0.000007 -0.002372 -0.023491 0.468374 0.000228 12 H -0.023484 0.002377 -0.000006 -0.001574 0.000228 0.477503 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001751 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000899 0.000334 0.000121 2 C -0.044203 -0.054301 -0.000074 0.000418 3 C 0.392460 0.395160 -0.016299 -0.009531 4 C -0.009516 -0.016293 0.395185 0.392446 5 C 0.000416 -0.000072 -0.054285 -0.044211 6 C 0.000120 0.000333 0.000910 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001751 -0.000069 -0.000004 13 H 0.468338 -0.023493 0.000228 -0.000083 14 H -0.023493 0.477469 -0.001575 0.000226 15 H 0.000228 -0.001575 0.477414 -0.023482 16 H -0.000083 0.000226 -0.023482 0.468322 Mulliken charges: 1 1 C -0.427177 2 C -0.219415 3 C -0.427267 4 C -0.427245 5 C -0.219461 6 C -0.427266 7 H 0.215012 8 H 0.208693 9 H 0.208745 10 H 0.217666 11 H 0.214922 12 H 0.217580 13 H 0.214953 14 H 0.217630 15 H 0.217636 16 H 0.214994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010721 3 C 0.005316 4 C 0.005385 5 C -0.010716 6 C 0.005322 APT charges: 1 1 C -0.985804 2 C -0.349591 3 C -0.986185 4 C -0.985933 5 C -0.350018 6 C -0.986258 7 H 0.529119 8 H 0.442882 9 H 0.443360 10 H 0.410684 11 H 0.528814 12 H 0.410173 13 H 0.528936 14 H 0.410516 15 H 0.410431 16 H 0.528875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046513 2 C 0.093291 3 C -0.046733 4 C -0.046627 5 C 0.093342 6 C -0.046760 Electronic spatial extent (au): = 587.6723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0001 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8307 YY= -35.7145 ZZ= -36.1427 XY= -0.0035 XZ= -0.0029 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9347 YY= 3.1814 ZZ= 2.7533 XY= -0.0035 XZ= -0.0029 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= 0.0023 ZZZ= -1.4103 XYY= 0.0025 XXY= -0.0001 XXZ= 2.2325 XZZ= -0.0032 YZZ= -0.0004 YYZ= 1.4203 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0334 YYYY= -307.7273 ZZZZ= -89.1589 XXXY= -0.0275 XXXZ= -0.0219 YYYX= 0.0054 YYYZ= -0.0005 ZZZX= -0.0045 ZZZY= -0.0002 XXYY= -116.4415 XXZZ= -75.9887 YYZZ= -68.2365 XXYZ= 0.0010 YYXZ= 0.0003 ZZXY= -0.0107 N-N= 2.288491743129D+02 E-N=-9.960439597727D+02 KE= 2.312138819937D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.544 -0.011 74.145 -0.002 -0.007 47.607 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 0.000080038 -0.000027401 0.000013718 2 6 -0.000073465 0.000020213 0.000000475 3 6 0.000015129 0.000002660 -0.000021472 4 6 0.000054422 -0.000039905 0.000045209 5 6 -0.000032420 0.000034016 -0.000067493 6 6 -0.000094222 -0.000010597 0.000030462 7 1 -0.000003906 -0.000015393 0.000031338 8 1 0.000082810 0.000003159 -0.000041589 9 1 -0.000014478 0.000002222 -0.000015259 10 1 -0.000000749 -0.000018581 -0.000002314 11 1 0.000016744 0.000005768 -0.000001417 12 1 0.000006016 0.000022372 0.000000370 13 1 -0.000015082 0.000007088 0.000019269 14 1 0.000014781 -0.000004484 0.000003811 15 1 -0.000014161 0.000011934 0.000002070 16 1 -0.000021457 0.000006929 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094222 RMS 0.000032396 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 0.2909 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 1.048239 1.209813 -0.189087 2 6 0 1.389448 -0.005594 0.405967 3 6 0 1.091325 -1.202692 -0.184292 4 6 0 -1.089956 -1.203575 -0.185860 5 6 0 -1.389483 -0.007500 0.405624 6 6 0 -1.049509 1.209145 -0.187670 7 1 0 1.274186 2.124343 0.328104 8 1 0 1.564809 -0.001146 1.467992 9 1 0 -1.566283 -0.004580 1.467388 10 1 0 -1.111558 1.284775 -1.258807 11 1 0 -1.276048 2.122299 0.331723 12 1 0 1.109352 1.283049 -1.260453 13 1 0 1.277783 -2.123741 0.334824 14 1 0 1.083308 -1.277525 -1.255726 15 1 0 -1.080625 -1.277279 -1.257353 16 1 0 -1.275696 -2.125389 0.332161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395610 0.000000 3 C 2.412894 1.367599 0.000000 4 C 3.224333 2.816533 2.181282 0.000000 5 C 2.788910 2.778931 2.816184 1.367540 0.000000 6 C 2.097748 2.788639 3.224925 2.413060 1.395638 7 H 1.074665 2.134475 3.371224 4.114409 3.412608 8 H 2.116407 1.076414 2.097127 3.350946 3.139508 9 H 3.324813 3.140535 3.350583 2.097072 1.076388 10 H 2.411357 3.269794 3.492101 2.709901 2.125452 11 H 2.550722 3.411497 4.114158 3.371048 2.134098 12 H 1.075604 2.125091 2.708755 3.489270 3.268869 13 H 3.382270 2.122280 1.073582 2.593068 3.405553 14 H 2.706621 2.114888 1.074074 2.423460 3.238478 15 H 3.443672 3.238067 2.423714 1.074065 2.114999 16 H 4.098285 3.406166 2.592466 1.073586 2.122215 6 7 8 9 10 6 C 0.000000 7 H 2.550131 0.000000 8 H 3.322752 2.429303 0.000000 9 H 2.116460 3.728075 3.131094 0.000000 10 H 1.075594 2.985789 4.031372 3.049811 0.000000 11 H 1.074681 2.550237 3.724325 2.428494 1.805073 12 H 2.411847 1.805121 3.049756 4.032137 2.220911 13 H 4.098465 4.248091 2.423192 3.723205 4.457195 14 H 3.445748 3.757347 3.046247 4.007003 3.373844 15 H 2.706934 4.430558 4.006787 3.046283 2.562241 16 H 3.382381 4.956020 3.724377 2.423017 3.766608 11 12 13 14 15 11 H 0.000000 12 H 2.988227 0.000000 13 H 4.954888 3.765567 0.000000 14 H 4.432309 2.560710 1.812113 0.000000 15 H 3.757723 3.369167 2.968773 2.163934 0.000000 16 H 4.247688 4.454472 2.553480 2.967349 1.812153 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): 4.5350104 3.7595451 2.3806923 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 228.8461488021 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000016 0.000098 -0.015695 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.603900594 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= 4.58D-02 9.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 9.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-12 4.37D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012620999 0.002249820 -0.001534088 2 6 -0.000168107 -0.003539833 0.000572014 3 6 0.011961944 0.001159676 0.000238958 4 6 -0.011891324 0.001105709 0.000289780 5 6 0.000066806 -0.003526489 0.000494946 6 6 0.012603790 0.002277725 -0.001533111 7 1 -0.000049305 -0.000147983 -0.000092011 8 1 0.000183802 -0.000135783 -0.000053584 9 1 -0.000116864 -0.000136168 -0.000028297 10 1 -0.000685261 0.000122647 0.000338640 11 1 0.000066778 -0.000125783 -0.000123377 12 1 0.000685634 0.000164296 0.000338217 13 1 0.000100816 0.000075866 0.000056946 14 1 -0.000626617 0.000181826 0.000498355 15 1 0.000625336 0.000198517 0.000496638 16 1 -0.000136429 0.000075957 0.000039972 ------------------------------------------------------------------- Cartesian Forces: Max 0.012620999 RMS 0.003676031 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 = 0.000005147 at pt 1 Maximum DWI gradient std dev = 0.028859753 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 = 0.29082 NET REACTION COORDINATE UP TO THIS POINT = 0.29082 # 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 1.026380 1.213375 -0.190948 2 6 0 1.389130 -0.011759 0.406495 3 6 0 1.111683 -1.200302 -0.183089 4 6 0 -1.110260 -1.201215 -0.184622 5 6 0 -1.389246 -0.013638 0.406143 6 6 0 -1.027672 1.212706 -0.189629 7 1 0 1.273049 2.123286 0.326587 8 1 0 1.567838 -0.003759 1.467810 9 1 0 -1.568508 -0.007150 1.467375 10 1 0 -1.125224 1.287920 -1.259078 11 1 0 -1.274694 2.121497 0.329711 12 1 0 1.122958 1.286734 -1.260619 13 1 0 1.280611 -2.124163 0.336291 14 1 0 1.070048 -1.274510 -1.253098 15 1 0 -1.067445 -1.274088 -1.254678 16 1 0 -1.278806 -2.125854 0.333489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410488 0.000000 3 C 2.415196 1.355441 0.000000 4 C 3.224207 2.830403 2.221944 0.000000 5 C 2.774405 2.778377 2.830196 1.355425 0.000000 6 C 2.054053 2.774097 3.224824 2.415339 1.410532 7 H 1.075466 2.139691 3.366310 4.122354 3.414760 8 H 2.127456 1.076285 2.089320 3.366993 3.141907 9 H 3.312576 3.142151 3.366165 2.089229 1.076285 10 H 2.403302 3.284095 3.514648 2.711176 2.129958 11 H 2.527986 3.413596 4.122148 3.366303 2.139572 12 H 1.076525 2.129836 2.710451 3.512111 3.283327 13 H 3.388476 2.116355 1.073225 2.615234 3.404017 14 H 2.705483 2.109645 1.073387 2.429147 3.223509 15 H 3.420979 3.223001 2.429475 1.073388 2.109648 16 H 4.091376 3.404793 2.614945 1.073221 2.116348 6 7 8 9 10 6 C 0.000000 7 H 2.527638 0.000000 8 H 3.311128 2.431792 0.000000 9 H 2.127491 3.730228 3.136348 0.000000 10 H 1.076519 2.993974 4.044371 3.050779 0.000000 11 H 1.075470 2.547745 3.727193 2.431408 1.800400 12 H 2.403687 1.800436 3.050839 4.044759 2.248183 13 H 4.091389 4.247467 2.420526 3.725396 4.469402 14 H 3.423104 3.752550 3.044001 3.996143 3.374212 15 H 2.705560 4.418197 3.996297 3.043972 2.562663 16 H 3.388614 4.956531 3.727379 2.420440 3.770107 11 12 13 14 15 11 H 0.000000 12 H 2.995782 0.000000 13 H 4.955326 3.769509 0.000000 14 H 4.419951 2.561802 1.814499 0.000000 15 H 3.752764 3.369824 2.960942 2.137494 0.000000 16 H 4.247355 4.467148 2.559420 2.959588 1.814511 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): 4.5320045 3.7595926 2.3799142 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 228.8273331795 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000012 0.000104 0.000080 Rot= 1.000000 -0.000014 -0.000002 0.000002 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) = -231.607012192 A.U. after 10 cycles NFock= 10 Conv=0.89D-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= 4.52D-02 9.25D-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= 2.96D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-05 1.13D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-07 7.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 5.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 4.23D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023617549 0.003752275 -0.002344457 2 6 -0.000392489 -0.005728125 0.000968974 3 6 0.021464027 0.001791383 0.000621583 4 6 -0.021461468 0.001782163 0.000610843 5 6 0.000399019 -0.005718847 0.000970587 6 6 0.023607585 0.003754788 -0.002413476 7 1 -0.000219539 -0.000181329 -0.000189308 8 1 0.000241801 -0.000223486 -0.000011272 9 1 -0.000235284 -0.000221140 -0.000008583 10 1 -0.001110419 0.000267621 0.000355063 11 1 0.000223991 -0.000175415 -0.000197886 12 1 0.001105222 0.000277617 0.000357141 13 1 0.000404063 0.000016967 0.000064811 14 1 -0.001078381 0.000294562 0.000575467 15 1 0.001070987 0.000296580 0.000574923 16 1 -0.000401565 0.000014386 0.000065590 ------------------------------------------------------------------- Cartesian Forces: Max 0.023617549 RMS 0.006704394 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 = 0.000014040 at pt 18 Maximum DWI gradient std dev = 0.018510514 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 0.58156 # 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 1.003875 1.216760 -0.192856 2 6 0 1.388619 -0.017060 0.407361 3 6 0 1.131745 -1.198575 -0.182253 4 6 0 -1.130322 -1.199501 -0.183798 5 6 0 -1.388726 -0.018932 0.407008 6 6 0 -1.005176 1.216099 -0.191593 7 1 0 1.269966 2.122153 0.324832 8 1 0 1.570807 -0.005896 1.467920 9 1 0 -1.571439 -0.009261 1.467493 10 1 0 -1.137169 1.291051 -1.258365 11 1 0 -1.271563 2.120394 0.327872 12 1 0 1.134844 1.289946 -1.259881 13 1 0 1.286304 -2.124712 0.337060 14 1 0 1.058359 -1.271647 -1.250059 15 1 0 -1.055832 -1.271206 -1.251624 16 1 0 -1.284461 -2.126410 0.334261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424991 0.000000 3 C 2.418741 1.345216 0.000000 4 C 3.223848 2.844767 2.262067 0.000000 5 C 2.758860 2.777345 2.844567 1.345202 0.000000 6 C 2.009052 2.758565 3.224464 2.418852 1.425039 7 H 1.076356 2.144090 3.362064 4.129585 3.414621 8 H 2.138802 1.076152 2.082866 3.383632 3.143969 9 H 3.300322 3.144183 3.382800 2.082792 1.076153 10 H 2.392676 3.296271 3.536131 2.712488 2.133730 11 H 2.503064 3.413443 4.129367 3.362062 2.143993 12 H 1.077522 2.133627 2.711832 3.533593 3.295465 13 H 3.394998 2.111305 1.072988 2.639581 3.405142 14 H 2.704222 2.104780 1.072816 2.435660 3.209890 15 H 3.399023 3.209431 2.436046 1.072819 2.104773 16 H 4.085476 3.405885 2.639264 1.072988 2.111309 6 7 8 9 10 6 C 0.000000 7 H 2.502778 0.000000 8 H 3.298931 2.434286 0.000000 9 H 2.138860 3.731244 3.142248 0.000000 10 H 1.077517 2.998590 4.055593 3.051180 0.000000 11 H 1.076362 2.541531 3.728255 2.433945 1.794999 12 H 2.392986 1.795033 3.051258 4.055919 2.272014 13 H 4.085508 4.246914 2.418506 3.730913 4.481745 14 H 3.401089 3.747391 3.041733 3.986797 3.374586 15 H 2.704240 4.405614 3.986999 3.041702 2.563556 16 H 3.395127 4.957365 3.732870 2.418448 3.773219 11 12 13 14 15 11 H 0.000000 12 H 3.000233 0.000000 13 H 4.956177 3.772672 0.000000 14 H 4.407306 2.562754 1.816212 0.000000 15 H 3.747572 3.370256 2.956009 2.114191 0.000000 16 H 4.246828 4.479488 2.570767 2.954571 1.816225 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): 4.5276590 3.7598914 2.3789436 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 228.8072170408 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000091 0.000117 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.611631769 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= 4.48D-02 8.83D-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= 2.75D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 9.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 6.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 5.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.38D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031671711 0.004507357 -0.002872879 2 6 -0.000906848 -0.006301061 0.001550402 3 6 0.027704559 0.001573906 0.000498043 4 6 -0.027703062 0.001555144 0.000479840 5 6 0.000918716 -0.006292606 0.001546509 6 6 0.031659889 0.004520481 -0.002945610 7 1 -0.000534677 -0.000211985 -0.000219636 8 1 0.000408233 -0.000219813 0.000002272 9 1 -0.000405753 -0.000216578 0.000002285 10 1 -0.001202495 0.000341781 0.000419319 11 1 0.000540880 -0.000208750 -0.000227285 12 1 0.001195627 0.000349821 0.000420670 13 1 0.000892629 -0.000031995 0.000034231 14 1 -0.001190875 0.000332525 0.000638777 15 1 0.001183005 0.000334018 0.000638899 16 1 -0.000888116 -0.000032244 0.000034162 ------------------------------------------------------------------- Cartesian Forces: Max 0.031671711 RMS 0.008778966 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 = 0.000014348 at pt 28 Maximum DWI gradient std dev = 0.011131782 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 = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 0.87229 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980832 1.219822 -0.194698 2 6 0 1.387813 -0.021351 0.408476 3 6 0 1.151575 -1.197521 -0.181791 4 6 0 -1.150151 -1.198462 -0.183351 5 6 0 -1.387911 -0.023217 0.408119 6 6 0 -0.982141 1.219172 -0.193483 7 1 0 1.264379 2.120867 0.323265 8 1 0 1.574638 -0.007316 1.468051 9 1 0 -1.575259 -0.010654 1.467620 10 1 0 -1.146629 1.294003 -1.256776 11 1 0 -1.265926 2.119129 0.326249 12 1 0 1.144246 1.292951 -1.258278 13 1 0 1.295591 -2.125361 0.337224 14 1 0 1.048872 -1.269227 -1.246792 15 1 0 -1.046407 -1.268774 -1.248348 16 1 0 -1.293708 -2.127064 0.334425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438736 0.000000 3 C 2.423400 1.337012 0.000000 4 C 3.223246 2.859565 2.301727 0.000000 5 C 2.742167 2.775725 2.859366 1.336999 0.000000 6 C 1.962974 2.741886 3.223863 2.423486 1.438786 7 H 1.077296 2.147462 3.358498 4.135766 3.411589 8 H 2.150164 1.076011 2.077872 3.401534 3.146491 9 H 3.288005 3.146697 3.400711 2.077814 1.076011 10 H 2.378992 3.305543 3.555985 2.713786 2.136624 11 H 2.475492 3.410388 4.135527 3.358497 2.147377 12 H 1.078543 2.136536 2.713178 3.553430 3.304694 13 H 3.401803 2.107235 1.072849 2.666794 3.409577 14 H 2.703127 2.100473 1.072341 2.443689 3.198310 15 H 3.378311 3.197899 2.444124 1.072345 2.100457 16 H 4.081072 3.410288 2.666447 1.072848 2.107244 6 7 8 9 10 6 C 0.000000 7 H 2.475265 0.000000 8 H 3.286653 2.436382 0.000000 9 H 2.150239 3.730479 3.149899 0.000000 10 H 1.078540 2.998866 4.064900 3.050933 0.000000 11 H 1.077301 2.530307 3.727503 2.436061 1.789143 12 H 2.379234 1.789177 3.051033 4.065171 2.290876 13 H 4.081130 4.246366 2.417179 3.740529 4.494144 14 H 3.380326 3.742227 3.039609 3.979712 3.374977 15 H 2.703099 4.393104 3.979947 3.039578 2.564749 16 H 3.401920 4.958715 3.742439 2.417146 3.775878 11 12 13 14 15 11 H 0.000000 12 H 3.000370 0.000000 13 H 4.957538 3.775367 0.000000 14 H 4.394736 2.563979 1.817400 0.000000 15 H 3.742382 3.370682 2.955120 2.095279 0.000000 16 H 4.246292 4.491863 2.589301 2.953610 1.817413 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): 4.5223709 3.7602465 2.3777685 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 228.7884366393 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000084 0.000145 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.617195839 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= 4.49D-02 8.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 6.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.40D-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 -0.036501531 0.004493522 -0.003019222 2 6 -0.001538706 -0.005646611 0.002031698 3 6 0.031006015 0.000924480 0.000127272 4 6 -0.031003383 0.000901619 0.000104266 5 6 0.001551032 -0.005638513 0.002022874 6 6 0.036489188 0.004513590 -0.003092406 7 1 -0.000952839 -0.000232128 -0.000208625 8 1 0.000566138 -0.000135571 0.000005363 9 1 -0.000565583 -0.000132268 0.000004482 10 1 -0.001003123 0.000365466 0.000498312 11 1 0.000958871 -0.000229057 -0.000214959 12 1 0.000996573 0.000371587 0.000499106 13 1 0.001521978 -0.000073688 -0.000033335 14 1 -0.001047114 0.000295590 0.000654430 15 1 0.001039223 0.000296402 0.000654281 16 1 -0.001516740 -0.000074420 -0.000033538 ------------------------------------------------------------------- Cartesian Forces: Max 0.036501531 RMS 0.009934493 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 = 0.000011978 at pt 33 Maximum DWI gradient std dev = 0.007762346 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 1.16301 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957484 1.222444 -0.196407 2 6 0 1.386666 -0.024629 0.409758 3 6 0 1.171203 -1.197033 -0.181663 4 6 0 -1.169777 -1.197989 -0.183238 5 6 0 -1.386757 -0.026490 0.409395 6 6 0 -0.958801 1.221808 -0.195237 7 1 0 1.256018 2.119488 0.321987 8 1 0 1.579228 -0.007828 1.468135 9 1 0 -1.579849 -0.011142 1.467695 10 1 0 -1.153170 1.296750 -1.254464 11 1 0 -1.257521 2.117769 0.324927 12 1 0 1.150739 1.295734 -1.255957 13 1 0 1.309040 -2.126081 0.336755 14 1 0 1.041835 -1.267435 -1.243470 15 1 0 -1.039425 -1.266976 -1.245022 16 1 0 -1.307118 -2.127791 0.333954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451491 0.000000 3 C 2.428943 1.330689 0.000000 4 C 3.222407 2.874686 2.340981 0.000000 5 C 2.724390 2.773424 2.874488 1.330678 0.000000 6 C 1.916285 2.724122 3.223026 2.429007 1.451543 7 H 1.078213 2.149886 3.355617 4.140699 3.405455 8 H 2.161211 1.075882 2.074253 3.420606 3.149341 9 H 3.275520 3.149543 3.419796 2.074210 1.075881 10 H 2.362174 3.311563 3.573873 2.715055 2.138680 11 H 2.445332 3.404232 4.140441 3.355620 2.149811 12 H 1.079520 2.138604 2.714482 3.571299 3.310674 13 H 3.408881 2.104151 1.072793 2.697458 3.417730 14 H 2.702398 2.096816 1.071973 2.453597 3.189038 15 H 3.359234 3.188675 2.454079 1.071978 2.096793 16 H 4.078454 3.418408 2.697081 1.072792 2.104163 6 7 8 9 10 6 C 0.000000 7 H 2.445153 0.000000 8 H 3.274202 2.437948 0.000000 9 H 2.161298 3.727516 3.159078 0.000000 10 H 1.079518 2.994376 4.071912 3.050047 0.000000 11 H 1.078216 2.513542 3.724545 2.437638 1.783098 12 H 2.362361 1.783132 3.050172 4.072139 2.303910 13 H 4.078539 4.245925 2.416613 3.754686 4.506687 14 H 3.361200 3.737349 3.037795 3.975162 3.375383 15 H 2.702332 4.380950 3.975427 3.037765 2.566265 16 H 3.408986 4.960765 3.756541 2.416600 3.778128 11 12 13 14 15 11 H 0.000000 12 H 2.995773 0.000000 13 H 4.959601 3.777646 0.000000 14 H 4.382524 2.565512 1.818181 0.000000 15 H 3.737487 3.371116 2.958947 2.081260 0.000000 16 H 4.245860 4.504376 2.616160 2.957373 1.818194 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): 4.5167149 3.7603837 2.3764206 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 228.7763422428 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000079 0.000161 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.623227475 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= 4.49D-02 7.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 2.70D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038422996 0.003896765 -0.002845535 2 6 -0.002206108 -0.004388081 0.002289174 3 6 0.032156245 0.000256979 -0.000282218 4 6 -0.032152238 0.000231734 -0.000307516 5 6 0.002216606 -0.004379962 0.002276553 6 6 0.038410725 0.003921701 -0.002915603 7 1 -0.001372246 -0.000237070 -0.000168201 8 1 0.000684896 -0.000002286 -0.000005454 9 1 -0.000685092 0.000000936 -0.000006845 10 1 -0.000635745 0.000355294 0.000556105 11 1 0.001377675 -0.000234119 -0.000173512 12 1 0.000630181 0.000359550 0.000556746 13 1 0.002193045 -0.000093979 -0.000115592 14 1 -0.000753949 0.000203861 0.000629333 15 1 0.000746603 0.000203982 0.000628664 16 1 -0.002187603 -0.000095306 -0.000116098 ------------------------------------------------------------------- Cartesian Forces: Max 0.038422996 RMS 0.010351937 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 = 0.000009552 at pt 45 Maximum DWI gradient std dev = 0.006003758 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 1.45373 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934137 1.224542 -0.197931 2 6 0 1.385148 -0.026981 0.411118 3 6 0 1.190714 -1.196947 -0.181804 4 6 0 -1.189286 -1.197919 -0.183396 5 6 0 -1.385233 -0.028837 0.410745 6 6 0 -0.935461 1.223923 -0.196801 7 1 0 1.245015 2.118055 0.321057 8 1 0 1.584436 -0.007312 1.468090 9 1 0 -1.585060 -0.010604 1.467640 10 1 0 -1.156685 1.299281 -1.251621 11 1 0 -1.246481 2.116355 0.323961 12 1 0 1.154215 1.298287 -1.253106 13 1 0 1.327009 -2.126758 0.335678 14 1 0 1.037327 -1.266425 -1.240207 15 1 0 -1.034967 -1.265966 -1.241761 16 1 0 -1.325048 -2.128481 0.332872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463101 0.000000 3 C 2.435099 1.325965 0.000000 4 C 3.221406 2.890026 2.380001 0.000000 5 C 2.705721 2.770382 2.889827 1.325953 0.000000 6 C 1.869598 2.705467 3.222027 2.435144 1.463153 7 H 1.079054 2.151494 3.353365 4.144391 3.396380 8 H 2.171632 1.075776 2.071811 3.440710 3.152361 9 H 3.262831 3.152561 3.439912 2.071780 1.075774 10 H 2.342516 3.314300 3.589700 2.716279 2.139998 11 H 2.413047 3.395138 4.144116 3.353371 2.151426 12 H 1.080401 2.139931 2.715735 3.587105 3.313376 13 H 3.416182 2.101935 1.072805 2.732017 3.429747 14 H 2.702203 2.093818 1.071714 2.465633 3.182147 15 H 3.342092 3.181831 2.466157 1.071719 2.093789 16 H 4.077797 3.430391 2.731612 1.072804 2.101949 6 7 8 9 10 6 C 0.000000 7 H 2.412908 0.000000 8 H 3.261547 2.438868 0.000000 9 H 2.171728 3.722253 3.169498 0.000000 10 H 1.080399 2.985275 4.076488 3.048554 0.000000 11 H 1.079056 2.491499 3.719286 2.438564 1.777114 12 H 2.342660 1.777147 3.048703 4.076675 2.310901 13 H 4.077912 4.245629 2.416749 3.773538 4.519512 14 H 3.344012 3.733012 3.036374 3.973214 3.375894 15 H 2.702108 4.369475 3.973510 3.036345 2.568151 16 H 3.416276 4.963711 3.775337 2.416755 3.780015 11 12 13 14 15 11 H 0.000000 12 H 2.986590 0.000000 13 H 4.962559 3.779553 0.000000 14 H 4.370995 2.567406 1.818654 0.000000 15 H 3.733138 3.371653 2.967863 2.072295 0.000000 16 H 4.245572 4.517168 2.652059 2.966232 1.818667 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): 4.5113575 3.7598032 2.3748559 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 228.7757020925 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000080 0.000164 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.629369032 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= 4.50D-02 7.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 7.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.59D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037911718 0.002964113 -0.002458858 2 6 -0.002815851 -0.003017127 0.002307661 3 6 0.031909099 -0.000195247 -0.000610664 4 6 -0.031904069 -0.000221758 -0.000636633 5 6 0.002823758 -0.003008712 0.002291950 6 6 0.037900031 0.002992035 -0.002522998 7 1 -0.001695113 -0.000233064 -0.000113516 8 1 0.000754233 0.000146907 -0.000029645 9 1 -0.000754580 0.000149936 -0.000031313 10 1 -0.000229903 0.000325118 0.000576779 11 1 0.001699653 -0.000230285 -0.000117866 12 1 0.000225606 0.000327562 0.000577394 13 1 0.002818010 -0.000079993 -0.000193303 14 1 -0.000407369 0.000081510 0.000578133 15 1 0.000400867 0.000080951 0.000576943 16 1 -0.002812655 -0.000081945 -0.000194064 ------------------------------------------------------------------- Cartesian Forces: Max 0.037911718 RMS 0.010216850 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= -0.0018575193 Current lowest Hessian eigenvalue = 0.0005943889 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007376 at pt 33 Maximum DWI gradient std dev = 0.004795124 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 1.74445 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911148 1.226066 -0.199233 2 6 0 1.383253 -0.028540 0.412474 3 6 0 1.210277 -1.197089 -0.182152 4 6 0 -1.208844 -1.198078 -0.183760 5 6 0 -1.383334 -0.030391 0.412091 6 6 0 -0.912479 1.225464 -0.198141 7 1 0 1.231857 2.116555 0.320499 8 1 0 1.590128 -0.005724 1.467842 9 1 0 -1.590753 -0.008995 1.467379 10 1 0 -1.157393 1.301589 -1.248435 11 1 0 -1.233292 2.114874 0.323375 12 1 0 1.154895 1.300606 -1.249914 13 1 0 1.349730 -2.127209 0.334059 14 1 0 1.035309 -1.266309 -1.237061 15 1 0 -1.032994 -1.265855 -1.238622 16 1 0 -1.347730 -2.128948 0.331247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473467 0.000000 3 C 2.441608 1.322501 0.000000 4 C 3.220416 2.905561 2.419122 0.000000 5 C 2.686457 2.766588 2.905362 1.322489 0.000000 6 C 1.823627 2.686217 3.221042 2.441638 1.473519 7 H 1.079791 2.152398 3.351621 4.147059 3.384818 8 H 2.181160 1.075695 2.070294 3.461754 3.155423 9 H 3.249997 3.155618 3.460967 2.070274 1.075692 10 H 2.320644 3.314023 3.603639 2.717446 2.140693 11 H 2.379438 3.383560 4.146769 3.351632 2.152335 12 H 1.081156 2.140633 2.716922 3.601023 3.313068 13 H 3.423625 2.100401 1.072867 2.770870 3.445631 14 H 2.702671 2.091436 1.071558 2.479984 3.177582 15 H 3.327113 3.177313 2.480548 1.071564 2.091402 16 H 4.079222 3.446241 2.770439 1.072866 2.100416 6 7 8 9 10 6 C 0.000000 7 H 2.379329 0.000000 8 H 3.248748 2.439021 0.000000 9 H 2.181261 3.714892 3.180883 0.000000 10 H 1.081155 2.972245 4.078738 3.046486 0.000000 11 H 1.079792 2.465152 3.711932 2.438717 1.771378 12 H 2.320755 1.771410 3.046658 4.078887 2.312288 13 H 4.079367 4.245423 2.417427 3.797063 4.532837 14 H 3.328988 3.729396 3.035358 3.973794 3.376710 15 H 2.702553 4.359026 3.974122 3.035331 2.570475 16 H 3.423708 4.967764 3.798807 2.417449 3.781562 11 12 13 14 15 11 H 0.000000 12 H 2.973501 0.000000 13 H 4.966627 3.781117 0.000000 14 H 4.360494 2.569731 1.818908 0.000000 15 H 3.729515 3.372492 2.982051 2.068303 0.000000 16 H 4.245372 4.530456 2.697461 2.980370 1.818922 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): 4.5069415 3.7577193 2.3729092 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 228.7877762330 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000084 0.000158 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.635357971 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= 4.50D-02 6.57D-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= 2.21D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 4.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 2.43D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.66D-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 -0.035407631 0.001908370 -0.001963394 2 6 -0.003274604 -0.001804845 0.002136583 3 6 0.030819771 -0.000372755 -0.000822270 4 6 -0.030814191 -0.000399844 -0.000847938 5 6 0.003279878 -0.001796073 0.002118262 6 6 0.035396913 0.001937666 -0.002019380 7 1 -0.001856713 -0.000228790 -0.000056913 8 1 0.000775988 0.000285164 -0.000062303 9 1 -0.000776187 0.000287895 -0.000064097 10 1 0.000117410 0.000282419 0.000560753 11 1 0.001860309 -0.000226287 -0.000060247 12 1 -0.000120475 0.000283168 0.000561353 13 1 0.003335556 -0.000026263 -0.000254348 14 1 -0.000069149 -0.000049916 0.000515404 15 1 0.000063598 -0.000051108 0.000513762 16 1 -0.003330474 -0.000028800 -0.000255227 ------------------------------------------------------------------- Cartesian Forces: Max 0.035407631 RMS 0.009674020 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 = 0.000005812 at pt 33 Maximum DWI gradient std dev = 0.003980272 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 = 0.29072 NET REACTION COORDINATE UP TO THIS POINT = 2.03517 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888938 1.226991 -0.200294 2 6 0 1.381011 -0.029447 0.413769 3 6 0 1.230151 -1.197299 -0.182656 4 6 0 -1.228715 -1.198306 -0.184281 5 6 0 -1.381089 -0.031292 0.413373 6 6 0 -0.890275 1.226408 -0.199235 7 1 0 1.217295 2.114931 0.320315 8 1 0 1.596193 -0.003072 1.467331 9 1 0 -1.596820 -0.006323 1.466854 10 1 0 -1.155776 1.303652 -1.245074 11 1 0 -1.218705 2.113267 0.323169 12 1 0 1.153255 1.302667 -1.246547 13 1 0 1.377415 -2.127193 0.331985 14 1 0 1.035720 -1.267174 -1.234045 15 1 0 -1.033445 -1.266731 -1.235616 16 1 0 -1.375377 -2.128953 0.329165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482513 0.000000 3 C 2.448248 1.319985 0.000000 4 C 3.219747 2.921397 2.458866 0.000000 5 C 2.666999 2.762100 2.921197 1.319973 0.000000 6 C 1.779214 2.666775 3.220379 2.448265 1.482565 7 H 1.080412 2.152649 3.350226 4.149111 3.371429 8 H 2.189574 1.075635 2.069450 3.483750 3.158454 9 H 3.237195 3.158638 3.482969 2.069438 1.075632 10 H 2.297454 3.311223 3.616093 2.718527 2.140862 11 H 2.345561 3.370157 4.148807 3.350242 2.152590 12 H 1.081774 2.140806 2.718015 3.613455 3.310239 13 H 3.431104 2.099342 1.072961 2.814476 3.465367 14 H 2.703894 2.089613 1.071496 2.496880 3.175272 15 H 3.314528 3.175049 2.497481 1.071502 2.089577 16 H 4.082867 3.465942 2.814021 1.072959 2.099358 6 7 8 9 10 6 C 0.000000 7 H 2.345476 0.000000 8 H 3.235983 2.438267 0.000000 9 H 2.189676 3.705875 3.193015 0.000000 10 H 1.081774 2.956363 4.078970 3.043863 0.000000 11 H 1.080412 2.436003 3.702925 2.437960 1.766019 12 H 2.297541 1.766049 3.044056 4.079082 2.309032 13 H 4.083045 4.245161 2.418422 3.825192 4.546962 14 H 3.316360 3.726612 3.034718 3.976791 3.378153 15 H 2.703761 4.349987 3.977154 3.034693 2.573309 16 H 3.431178 4.973186 3.826881 2.418456 3.782754 11 12 13 14 15 11 H 0.000000 12 H 2.957579 0.000000 13 H 4.972064 3.782320 0.000000 14 H 4.351405 2.572558 1.819021 0.000000 15 H 3.726730 3.373957 3.001669 2.069166 0.000000 16 H 4.245117 4.544542 2.752794 2.999946 1.819034 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): 4.5040255 3.7529955 2.3702589 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 228.8079819214 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000091 0.000146 Rot= 1.000000 -0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.640996844 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= 4.50D-02 6.04D-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= 2.12D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 8.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031286750 0.000887206 -0.001442467 2 6 -0.003496738 -0.000862004 0.001849119 3 6 0.029240996 -0.000316458 -0.000926493 4 6 -0.029235279 -0.000343641 -0.000951366 5 6 0.003499659 -0.000853061 0.001828633 6 6 0.031277254 0.000916476 -0.001488649 7 1 -0.001832742 -0.000228692 -0.000006449 8 1 0.000757182 0.000394116 -0.000096181 9 1 -0.000757113 0.000396442 -0.000098002 10 1 0.000351086 0.000229883 0.000514750 11 1 0.001835519 -0.000226562 -0.000008650 12 1 -0.000353145 0.000229104 0.000515253 13 1 0.003708146 0.000064905 -0.000293813 14 1 0.000230880 -0.000173919 0.000450488 15 1 -0.000235489 -0.000175668 0.000448481 16 1 -0.003703467 0.000061871 -0.000294656 ------------------------------------------------------------------- Cartesian Forces: Max 0.031286750 RMS 0.008832815 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 = 0.000004735 at pt 33 Maximum DWI gradient std dev = 0.003559329 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 = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 2.32588 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868038 1.227313 -0.201105 2 6 0 1.378497 -0.029836 0.414970 3 6 0 1.250686 -1.197441 -0.183284 4 6 0 -1.249247 -1.198467 -0.184927 5 6 0 -1.378573 -0.031675 0.414559 6 6 0 -0.869382 1.226752 -0.200076 7 1 0 1.202268 2.113097 0.320490 8 1 0 1.602554 0.000591 1.466527 9 1 0 -1.603179 -0.002642 1.466034 10 1 0 -1.152492 1.305409 -1.241679 11 1 0 -1.203656 2.111449 0.323330 12 1 0 1.149956 1.304411 -1.243147 13 1 0 1.410333 -2.126418 0.329550 14 1 0 1.038584 -1.269091 -1.231149 15 1 0 -1.036345 -1.268664 -1.232735 16 1 0 -1.408255 -2.128205 0.326722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490148 0.000000 3 C 2.454825 1.318159 0.000000 4 C 3.219871 2.937790 2.499934 0.000000 5 C 2.647896 2.757070 2.937590 1.318148 0.000000 6 C 1.737421 2.647688 3.220509 2.454835 1.490197 7 H 1.080918 2.152242 3.348999 4.151123 3.357028 8 H 2.196669 1.075592 2.069050 3.506823 3.161455 9 H 3.224757 3.161624 3.506044 2.069043 1.075589 10 H 2.274079 3.306549 3.627633 2.719464 2.140568 11 H 2.312714 3.355743 4.150808 3.349022 2.152184 12 H 1.082254 2.140514 2.718956 3.624969 3.305537 13 H 3.438487 2.098563 1.073072 2.863414 3.489008 14 H 2.705940 2.088301 1.071514 2.516691 3.175248 15 H 3.304669 3.175073 2.517327 1.071521 2.088263 16 H 4.088963 3.489545 2.862935 1.073071 2.098579 6 7 8 9 10 6 C 0.000000 7 H 2.312646 0.000000 8 H 3.223586 2.436455 0.000000 9 H 2.196768 3.695830 3.205735 0.000000 10 H 1.082255 2.938984 4.077647 3.040695 0.000000 11 H 1.080917 2.405926 3.692890 2.436139 1.761128 12 H 2.274149 1.761156 3.040909 4.077720 2.302448 13 H 4.089175 4.244628 2.419470 3.857885 4.562266 14 H 3.306460 3.724724 3.034404 3.982160 3.380677 15 H 2.705802 4.342834 3.982564 3.034382 2.576708 16 H 3.438551 4.980312 3.859521 2.419514 3.783517 11 12 13 14 15 11 H 0.000000 12 H 2.940179 0.000000 13 H 4.979207 3.783089 0.000000 14 H 4.344203 2.575939 1.819062 0.000000 15 H 3.724849 3.376497 3.026996 2.074929 0.000000 16 H 4.244589 4.559801 2.818590 3.025237 1.819075 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): 4.5030682 3.7440709 2.3663958 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 228.8238940470 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000099 0.000131 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) = -231.646138449 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= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.025931307 0.000010495 -0.000957807 2 6 -0.003408421 -0.000215124 0.001517521 3 6 0.027373733 -0.000105468 -0.000946813 4 6 -0.027368176 -0.000132326 -0.000970724 5 6 0.003409399 -0.000206430 0.001495387 6 6 0.025923167 0.000038545 -0.000993124 7 1 -0.001636071 -0.000230811 0.000032968 8 1 0.000706183 0.000462494 -0.000123437 9 1 -0.000705836 0.000464312 -0.000125214 10 1 0.000453479 0.000168627 0.000445885 11 1 0.001638262 -0.000229124 0.000032022 12 1 -0.000454847 0.000166518 0.000446164 13 1 0.003913234 0.000185111 -0.000312201 14 1 0.000484312 -0.000278157 0.000387267 15 1 -0.000488051 -0.000280360 0.000384984 16 1 -0.003909058 0.000181698 -0.000312880 ------------------------------------------------------------------- Cartesian Forces: Max 0.027373733 RMS 0.007791555 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 = 0.000003910 at pt 29 Maximum DWI gradient std dev = 0.003549417 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 2.61656 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849152 1.227045 -0.201672 2 6 0 1.375872 -0.029831 0.416069 3 6 0 1.272282 -1.197400 -0.184016 4 6 0 -1.270838 -1.198448 -0.185678 5 6 0 -1.375949 -0.031663 0.415639 6 6 0 -0.850502 1.226506 -0.200667 7 1 0 1.187857 2.110983 0.320991 8 1 0 1.609141 0.005156 1.465446 9 1 0 -1.609762 0.001938 1.464936 10 1 0 -1.148325 1.306752 -1.238397 11 1 0 -1.189226 2.109349 0.323828 12 1 0 1.145776 1.305726 -1.239864 13 1 0 1.448727 -2.124558 0.326852 14 1 0 1.044083 -1.272113 -1.228371 15 1 0 -1.041877 -1.271709 -1.229977 16 1 0 -1.446611 -2.126377 0.324017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496254 0.000000 3 C 2.461156 1.316833 0.000000 4 C 3.221433 2.955138 2.543121 0.000000 5 C 2.629923 2.751822 2.954938 1.316822 0.000000 6 C 1.699654 2.629732 3.222081 2.461161 1.496301 7 H 1.081316 2.151157 3.347769 4.153822 3.342603 8 H 2.202244 1.075560 2.068898 3.531169 3.164524 9 H 3.213211 3.164671 3.530387 2.068895 1.075557 10 H 2.251903 3.300801 3.638933 2.720157 2.139860 11 H 2.282454 3.341307 4.153495 3.347802 2.151099 12 H 1.082598 2.139806 2.719643 3.636237 3.299757 13 H 3.445587 2.097891 1.073192 2.918287 3.516658 14 H 2.708856 2.087470 1.071603 2.539979 3.177741 15 H 3.298056 3.177615 2.540647 1.071611 2.087432 16 H 4.097842 3.517156 2.917786 1.073190 2.097907 6 7 8 9 10 6 C 0.000000 7 H 2.282397 0.000000 8 H 3.212082 2.433467 0.000000 9 H 2.202334 3.685560 3.218904 0.000000 10 H 1.082599 2.921682 4.075357 3.037017 0.000000 11 H 1.081314 2.377086 3.682631 2.433138 1.756810 12 H 2.251962 1.756837 3.037250 4.075389 2.294102 13 H 4.098092 4.243571 2.420291 3.895070 4.579145 14 H 3.299807 3.723780 3.034363 3.989987 3.384863 15 H 2.708723 4.338182 3.990437 3.034341 2.580671 16 H 3.445644 4.989554 3.896654 2.420338 3.783713 11 12 13 14 15 11 H 0.000000 12 H 2.922871 0.000000 13 H 4.988464 3.783283 0.000000 14 H 4.339502 2.579870 1.819098 0.000000 15 H 3.723919 3.380695 3.058460 2.085960 0.000000 16 H 4.243538 4.576628 2.895340 3.056669 1.819111 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): 4.5044189 3.7289397 2.3606113 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 228.8135547326 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000106 0.000113 Rot= 1.000000 0.000008 -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=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) = -231.650689159 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=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= 4.50D-02 5.34D-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= 1.97D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 8.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.65D-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 -0.019854620 -0.000649493 -0.000554268 2 6 -0.002957540 0.000147909 0.001202366 3 6 0.025324646 0.000175964 -0.000905220 4 6 -0.025319426 0.000149872 -0.000928213 5 6 0.002957026 0.000155747 0.001179247 6 6 0.019847865 -0.000623560 -0.000578361 7 1 -0.001312141 -0.000228475 0.000057763 8 1 0.000631669 0.000484524 -0.000136690 9 1 -0.000631111 0.000485739 -0.000138369 10 1 0.000437523 0.000101237 0.000360820 11 1 0.001314013 -0.000227255 0.000058147 12 1 -0.000438529 0.000098008 0.000360743 13 1 0.003936891 0.000320414 -0.000313231 14 1 0.000693307 -0.000352437 0.000325707 15 1 -0.000696272 -0.000354961 0.000323234 16 1 -0.003933302 0.000316766 -0.000313674 ------------------------------------------------------------------- Cartesian Forces: Max 0.025324646 RMS 0.006665270 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 = 0.000003028 at pt 28 Maximum DWI gradient std dev = 0.003941312 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 2.90714 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833136 1.226229 -0.202012 2 6 0 1.373436 -0.029565 0.417080 3 6 0 1.295264 -1.197083 -0.184843 4 6 0 -1.293815 -1.198156 -0.186526 5 6 0 -1.373513 -0.031390 0.416628 6 6 0 -0.834491 1.225713 -0.201025 7 1 0 1.175220 2.108586 0.321739 8 1 0 1.615852 0.010407 1.464176 9 1 0 -1.616466 0.007198 1.463648 10 1 0 -1.144125 1.307523 -1.235401 11 1 0 -1.176568 2.106963 0.324588 12 1 0 1.141565 1.306455 -1.236870 13 1 0 1.492485 -2.121295 0.324008 14 1 0 1.052571 -1.276215 -1.225754 15 1 0 -1.050395 -1.275840 -1.227385 16 1 0 -1.490330 -2.123152 0.321165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500738 0.000000 3 C 2.467042 1.315872 0.000000 4 C 3.225182 2.973916 2.589081 0.000000 5 C 2.614119 2.746950 2.973715 1.315861 0.000000 6 C 1.667627 2.613947 3.225843 2.467049 1.500782 7 H 1.081616 2.149435 3.346414 4.158006 3.329346 8 H 2.206140 1.075535 2.068833 3.556910 3.167872 9 H 3.203281 3.167991 3.556120 2.068830 1.075531 10 H 2.232501 3.294937 3.650664 2.720472 2.138809 11 H 2.256527 3.328037 4.157668 3.346460 2.149375 12 H 1.082818 2.138752 2.719943 3.647927 3.293858 13 H 3.452152 2.097181 1.073309 2.979312 3.548271 14 H 2.712641 2.087102 1.071755 2.567414 3.183220 15 H 3.295364 3.183147 2.568115 1.071763 2.087065 16 H 4.109812 3.548727 2.978789 1.073306 2.097195 6 7 8 9 10 6 C 0.000000 7 H 2.256477 0.000000 8 H 3.202194 2.429337 0.000000 9 H 2.206219 3.676044 3.232320 0.000000 10 H 1.082820 2.906158 4.072800 3.032955 0.000000 11 H 1.081614 2.351791 3.673122 2.428988 1.753203 12 H 2.232552 1.753229 3.033206 4.072788 2.285691 13 H 4.110102 4.241763 2.420611 3.936348 4.597853 14 H 3.297077 3.723797 3.034536 4.000474 3.391352 15 H 2.712526 4.336761 4.000976 3.034516 2.585075 16 H 3.452203 5.001277 3.937882 2.420655 3.783158 11 12 13 14 15 11 H 0.000000 12 H 2.907354 0.000000 13 H 5.000201 3.782718 0.000000 14 H 4.338032 2.584227 1.819188 0.000000 15 H 3.723963 3.387185 3.096426 2.102967 0.000000 16 H 4.241737 4.595275 2.982817 3.094609 1.819200 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): 4.5082566 3.7054113 2.3520782 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 228.7461619157 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000001 0.000112 0.000091 Rot= 1.000000 0.000026 -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=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) = -231.654623757 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= 4.49D-02 5.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.67D-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 -0.013806302 -0.001059299 -0.000261693 2 6 -0.002144899 0.000266532 0.000947008 3 6 0.023158890 0.000453483 -0.000819566 4 6 -0.023154077 0.000428638 -0.000841812 5 6 0.002143356 0.000272829 0.000923733 6 6 0.013800873 -0.001035940 -0.000275127 7 1 -0.000934130 -0.000214672 0.000064994 8 1 0.000543485 0.000460686 -0.000130414 9 1 -0.000542829 0.000461243 -0.000131952 10 1 0.000341550 0.000033594 0.000268282 11 1 0.000935910 -0.000213884 0.000066670 12 1 -0.000342473 0.000029482 0.000267766 13 1 0.003776575 0.000449694 -0.000301425 14 1 0.000861655 -0.000387844 0.000263874 15 1 -0.000863950 -0.000390521 0.000261303 16 1 -0.003773632 0.000445979 -0.000301643 ------------------------------------------------------------------- Cartesian Forces: Max 0.023158890 RMS 0.005595788 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 = 0.004638178 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 3.19760 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820727 1.224950 -0.202169 2 6 0 1.371640 -0.029181 0.418038 3 6 0 1.319687 -1.196428 -0.185745 4 6 0 -1.318233 -1.197528 -0.187453 5 6 0 -1.371720 -0.031000 0.417561 6 6 0 -0.822087 1.224459 -0.201192 7 1 0 1.165320 2.106015 0.322569 8 1 0 1.622520 0.015968 1.462907 9 1 0 -1.623124 0.012762 1.462359 10 1 0 -1.140648 1.307564 -1.232875 11 1 0 -1.166644 2.104400 0.325448 12 1 0 1.138073 1.306437 -1.234353 13 1 0 1.540573 -2.116463 0.321155 14 1 0 1.064432 -1.281178 -1.223415 15 1 0 -1.062283 -1.280838 -1.225077 16 1 0 -1.538381 -2.118364 0.318305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503665 0.000000 3 C 2.472308 1.315188 0.000000 4 C 3.231682 2.994507 2.637920 0.000000 5 C 2.601596 2.743361 2.994306 1.315177 0.000000 6 C 1.642815 2.601442 3.232357 2.472321 1.503705 7 H 1.081836 2.147264 3.344898 4.164319 3.318498 8 H 2.208391 1.075514 2.068735 3.583892 3.171817 9 H 3.195695 3.171905 3.583089 2.068729 1.075510 10 H 2.217244 3.289983 3.663292 2.720281 2.137543 11 H 2.236393 3.317171 4.163967 3.344962 2.147201 12 H 1.082937 2.137481 2.719724 3.660503 3.288863 13 H 3.457902 2.096347 1.073406 3.045635 3.583280 14 H 2.717170 2.087161 1.071959 2.599481 3.192269 15 H 3.297126 3.192249 2.600214 1.071968 2.087128 16 H 4.124807 3.583693 3.045091 1.073404 2.096358 6 7 8 9 10 6 C 0.000000 7 H 2.236348 0.000000 8 H 3.194649 2.424397 0.000000 9 H 2.208455 3.668276 3.245646 0.000000 10 H 1.082939 2.893858 4.070695 3.028792 0.000000 11 H 1.081834 2.331966 3.665351 2.424023 1.750426 12 H 2.217289 1.750450 3.029062 4.070635 2.278722 13 H 4.125138 4.239119 2.420242 3.980568 4.618215 14 H 3.298805 3.724691 3.034860 4.013804 3.400596 15 H 2.717084 4.339147 4.014365 3.034840 2.589599 16 H 3.457950 5.015515 3.982057 2.420277 3.781711 11 12 13 14 15 11 H 0.000000 12 H 2.895073 0.000000 13 H 5.014451 3.781250 0.000000 14 H 4.340370 2.588686 1.819369 0.000000 15 H 3.724896 3.396416 3.140694 2.126715 0.000000 16 H 4.239101 4.615563 3.078956 3.138855 1.819382 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): 4.5144698 3.6719766 2.3401520 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 228.5905129051 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000001 0.000117 0.000063 Rot= 1.000000 0.000046 -0.000001 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) = -231.657991009 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= 4.48D-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= 1.89D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.008667353 -0.001240668 -0.000088300 2 6 -0.001075090 0.000215978 0.000770245 3 6 0.020943267 0.000676417 -0.000708769 4 6 -0.020938853 0.000653297 -0.000730480 5 6 0.001072951 0.000220164 0.000747745 6 6 0.008663109 -0.001219823 -0.000092649 7 1 -0.000587174 -0.000187692 0.000054084 8 1 0.000453204 0.000401043 -0.000103983 9 1 -0.000452591 0.000400962 -0.000105361 10 1 0.000220114 -0.000025916 0.000181022 11 1 0.000588993 -0.000187247 0.000056875 12 1 -0.000221134 -0.000030649 0.000180064 13 1 0.003455837 0.000544653 -0.000279454 14 1 0.000988841 -0.000379469 0.000200547 15 1 -0.000990571 -0.000382105 0.000197977 16 1 -0.003453551 0.000541054 -0.000279562 ------------------------------------------------------------------- Cartesian Forces: Max 0.020943267 RMS 0.004708983 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 = 0.000000884 at pt 26 Maximum DWI gradient std dev = 0.005448846 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 3.48798 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812028 1.223331 -0.202209 2 6 0 1.370973 -0.028814 0.418993 3 6 0 1.345242 -1.195422 -0.186693 4 6 0 -1.343782 -1.196550 -0.188429 5 6 0 -1.371056 -0.030629 0.418488 6 6 0 -0.813393 1.222865 -0.201232 7 1 0 1.158453 2.103460 0.323233 8 1 0 1.628938 0.021380 1.461891 9 1 0 -1.629534 0.018168 1.461321 10 1 0 -1.138261 1.306798 -1.230938 11 1 0 -1.159749 2.101849 0.326162 12 1 0 1.135668 1.305594 -1.232434 13 1 0 1.590908 -2.110203 0.318431 14 1 0 1.079827 -1.286523 -1.221525 15 1 0 -1.077701 -1.286221 -1.223223 16 1 0 -1.588682 -2.112154 0.315572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505382 0.000000 3 C 2.476877 1.314721 0.000000 4 C 3.240915 3.017029 2.689025 0.000000 5 C 2.592978 2.742029 3.016829 1.314710 0.000000 6 C 1.625422 2.592843 3.241609 2.476902 1.505420 7 H 1.082001 2.144977 3.343282 4.172894 3.310864 8 H 2.209356 1.075501 2.068555 3.611644 3.176690 9 H 3.190764 3.176743 3.610824 2.068543 1.075497 10 H 2.206553 3.286698 3.676865 2.719525 2.136238 11 H 2.222358 3.309515 4.172528 3.343368 2.144910 12 H 1.082993 2.136170 2.718929 3.674010 3.285529 13 H 3.462683 2.095392 1.073465 3.115137 3.620479 14 H 2.722148 2.087558 1.072204 2.636146 3.205267 15 H 3.303240 3.205300 2.636910 1.072213 2.087530 16 H 4.142097 3.620850 3.114575 1.073463 2.095399 6 7 8 9 10 6 C 0.000000 7 H 2.222316 0.000000 8 H 3.189754 2.419288 0.000000 9 H 2.209404 3.662862 3.258474 0.000000 10 H 1.082995 2.885310 4.069523 3.024926 0.000000 11 H 1.081998 2.318204 3.659919 2.418886 1.748465 12 H 2.206595 1.748487 3.025212 4.069414 2.273930 13 H 4.142470 4.235800 2.419214 4.025844 4.639483 14 H 3.304892 3.726184 3.035268 4.029953 3.412523 15 H 2.722102 4.345325 4.030577 3.035248 2.593737 16 H 3.462731 5.031720 4.027293 2.419232 3.779392 11 12 13 14 15 11 H 0.000000 12 H 2.886552 0.000000 13 H 5.030662 3.778902 0.000000 14 H 4.346504 2.592742 1.819647 0.000000 15 H 3.726439 3.408313 3.190160 2.157529 0.000000 16 H 4.235790 4.636746 3.179592 3.188303 1.819659 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): 4.5226457 3.6289083 2.3247945 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 228.3317550926 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000001 0.000121 0.000030 Rot= 1.000000 0.000063 -0.000001 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) = -231.660885576 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= 4.46D-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= 1.90D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.12D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.005014739 -0.001275510 -0.000012458 2 6 0.000037004 0.000098366 0.000662152 3 6 0.018759097 0.000832318 -0.000595399 4 6 -0.018755038 0.000811312 -0.000616755 5 6 -0.000039400 0.000100212 0.000641274 6 6 0.005011497 -0.001256779 -0.000009882 7 1 -0.000332525 -0.000153626 0.000029686 8 1 0.000370964 0.000325203 -0.000064703 9 1 -0.000370517 0.000324590 -0.000065925 10 1 0.000121377 -0.000070758 0.000111482 11 1 0.000334412 -0.000153412 0.000033326 12 1 -0.000122564 -0.000075855 0.000110152 13 1 0.003034805 0.000581970 -0.000248017 14 1 0.001070587 -0.000332134 0.000137883 15 1 -0.001071842 -0.000334542 0.000135395 16 1 -0.003033119 0.000578647 -0.000248211 ------------------------------------------------------------------- Cartesian Forces: Max 0.018759097 RMS 0.004038035 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 = 0.000000170 at pt 21 Maximum DWI gradient std dev = 0.006157079 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 3.77843 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806354 1.221456 -0.202199 2 6 0 1.371728 -0.028535 0.419987 3 6 0 1.371480 -1.194081 -0.187657 4 6 0 -1.370015 -1.195239 -0.189424 5 6 0 -1.371815 -0.030350 0.419454 6 6 0 -0.807724 1.221017 -0.201215 7 1 0 1.154097 2.101079 0.323495 8 1 0 1.634951 0.026309 1.461336 9 1 0 -1.635540 0.023083 1.460745 10 1 0 -1.136822 1.305257 -1.229580 11 1 0 -1.155360 2.099471 0.326494 12 1 0 1.134207 1.303962 -1.231100 13 1 0 1.641229 -2.102934 0.315919 14 1 0 1.098591 -1.291645 -1.220233 15 1 0 -1.096485 -1.291382 -1.221973 16 1 0 -1.638973 -2.104935 0.313047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506400 0.000000 3 C 2.480806 1.314431 0.000000 4 C 3.252255 3.041338 2.741496 0.000000 5 C 2.588029 2.743544 3.041138 1.314421 0.000000 6 C 1.614078 2.587911 3.252969 2.480847 1.506436 7 H 1.082135 2.142879 3.341648 4.183293 3.306423 8 H 2.209592 1.075500 2.068320 3.639644 3.182667 9 H 3.188155 3.182688 3.638804 2.068302 1.075497 10 H 2.199652 3.285255 3.691053 2.718232 2.135037 11 H 2.213312 3.305046 4.182912 3.341760 2.142809 12 H 1.083020 2.134960 2.717589 3.688119 3.284032 13 H 3.466558 2.094418 1.073483 3.185415 3.658518 14 H 2.727173 2.088151 1.072474 2.676916 3.222165 15 H 3.312867 3.222249 2.677709 1.072482 2.088130 16 H 4.160526 3.658851 3.184837 1.073481 2.094420 6 7 8 9 10 6 C 0.000000 7 H 2.213272 0.000000 8 H 3.187171 2.414657 0.000000 9 H 2.209623 3.659711 3.270493 0.000000 10 H 1.083022 2.879877 4.069332 3.021678 0.000000 11 H 1.082132 2.309460 3.656733 2.414225 1.747136 12 H 2.199691 1.747157 3.021978 4.069175 2.271031 13 H 4.160942 4.232148 2.417787 4.070355 4.660676 14 H 3.314499 3.727835 3.035704 4.048658 3.426523 15 H 2.727174 4.354582 4.049345 3.035683 2.596963 16 H 3.466611 5.048951 4.071774 2.417784 3.776409 11 12 13 14 15 11 H 0.000000 12 H 2.881155 0.000000 13 H 5.047893 3.775881 0.000000 14 H 4.355723 2.595874 1.820003 0.000000 15 H 3.728149 3.422262 3.243271 2.195077 0.000000 16 H 4.232149 4.657842 3.280204 3.241396 1.820013 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): 4.5323487 3.5782310 2.3066367 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 227.9802485912 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000001 0.000127 -0.000007 Rot= 1.000000 0.000074 -0.000001 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663400133 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-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= 1.88D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.22D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.51D-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 -0.002800293 -0.001260518 0.000005830 2 6 0.000967499 -0.000005609 0.000596320 3 6 0.016678599 0.000939974 -0.000496634 4 6 -0.016674844 0.000921328 -0.000517763 5 6 -0.000969946 -0.000005941 0.000577637 6 6 0.002797865 -0.001243462 0.000013349 7 1 -0.000179702 -0.000121465 0.000000665 8 1 0.000300347 0.000252690 -0.000024390 9 1 -0.000300139 0.000251693 -0.000025478 10 1 0.000063769 -0.000100309 0.000063825 11 1 0.000181625 -0.000121391 0.000004903 12 1 -0.000065122 -0.000105570 0.000062216 13 1 0.002589187 0.000562834 -0.000210033 14 1 0.001105840 -0.000261045 0.000081210 15 1 -0.001106692 -0.000263088 0.000078846 16 1 -0.002587992 0.000559880 -0.000210504 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678599 RMS 0.003526694 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 = 0.000000313 at pt 71 Maximum DWI gradient std dev = 0.006530383 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.06901 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802720 1.219335 -0.202187 2 6 0 1.373909 -0.028350 0.421051 3 6 0 1.398056 -1.192419 -0.188619 4 6 0 -1.396585 -1.193607 -0.190422 5 6 0 -1.374000 -0.030167 0.420488 6 6 0 -0.804093 1.218924 -0.201187 7 1 0 1.151370 2.098917 0.323220 8 1 0 1.640450 0.030646 1.461343 9 1 0 -1.641037 0.027397 1.460730 10 1 0 -1.135932 1.303021 -1.228703 11 1 0 -1.152594 2.097308 0.326309 12 1 0 1.133287 1.301619 -1.230257 13 1 0 1.690026 -2.095104 0.313638 14 1 0 1.120368 -1.296033 -1.219617 15 1 0 -1.118275 -1.295807 -1.221402 16 1 0 -1.687745 -2.097157 0.310745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507117 0.000000 3 C 2.484184 1.314283 0.000000 4 C 3.264869 3.067141 2.794641 0.000000 5 C 2.585941 2.747909 3.066943 1.314273 0.000000 6 C 1.606813 2.585838 3.265607 2.484244 1.507150 7 H 1.082253 2.141111 3.340019 4.194832 3.304535 8 H 2.209549 1.075514 2.068095 3.667519 3.189668 9 H 3.187155 3.189661 3.666660 2.068069 1.075511 10 H 2.195246 3.285352 3.705413 2.716453 2.133987 11 H 2.207577 3.303122 4.194434 3.340159 2.141038 12 H 1.083039 2.133901 2.715757 3.702385 3.284068 13 H 3.469712 2.093548 1.073475 3.254833 3.696436 14 H 2.731876 2.088803 1.072755 2.721174 3.242567 15 H 3.324901 3.242697 2.721994 1.072763 2.088790 16 H 4.179071 3.696735 3.254240 1.073474 2.093544 6 7 8 9 10 6 C 0.000000 7 H 2.207538 0.000000 8 H 3.186188 2.410864 0.000000 9 H 2.209565 3.658232 3.281489 0.000000 10 H 1.083042 2.876398 4.069838 3.019171 0.000000 11 H 1.082249 2.303967 3.655201 2.410399 1.746205 12 H 2.195282 1.746225 3.019486 4.069635 2.269220 13 H 4.179528 4.228481 2.416299 4.113005 4.681037 14 H 3.326524 3.729208 3.036134 4.069532 3.441810 15 H 2.731927 4.365925 4.070278 3.036113 2.598899 16 H 3.469770 5.066336 4.114401 2.416273 3.773010 11 12 13 14 15 11 H 0.000000 12 H 2.877720 0.000000 13 H 5.065271 3.772439 0.000000 14 H 4.367037 2.597706 1.820410 0.000000 15 H 3.729587 3.437475 3.298754 2.238645 0.000000 16 H 4.228495 4.678096 3.377772 3.296863 1.820420 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): 4.5434120 3.5225238 2.2865934 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 227.5620467874 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000136 -0.000043 Rot= 1.000000 0.000079 -0.000001 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) = -231.665601299 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= 4.42D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.38D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.001587781 -0.001248506 -0.000001095 2 6 0.001595920 -0.000069853 0.000551118 3 6 0.014746872 0.001020803 -0.000417224 4 6 -0.014743362 0.001004622 -0.000438243 5 6 -0.001598329 -0.000071964 0.000534874 6 6 0.001585985 -0.001232776 0.000010015 7 1 -0.000101019 -0.000096596 -0.000025387 8 1 0.000238355 0.000192799 0.000008794 9 1 -0.000238405 0.000191548 0.000007828 10 1 0.000038710 -0.000118450 0.000033842 11 1 0.000102949 -0.000096607 -0.000020720 12 1 -0.000040214 -0.000123760 0.000032018 13 1 0.002175037 0.000510136 -0.000171336 14 1 0.001101053 -0.000183679 0.000034977 15 1 -0.001101554 -0.000185285 0.000032738 16 1 -0.002174216 0.000507566 -0.000172200 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746872 RMS 0.003108673 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 = 0.000000459 at pt 69 Maximum DWI gradient std dev = 0.006508751 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 4.35971 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800319 1.216933 -0.202201 2 6 0 1.377292 -0.028231 0.422203 3 6 0 1.424768 -1.190428 -0.189574 4 6 0 -1.423290 -1.191644 -0.191417 5 6 0 -1.377389 -0.030054 0.421611 6 6 0 -0.801695 1.216551 -0.201176 7 1 0 1.149527 2.096926 0.322373 8 1 0 1.645297 0.034410 1.461932 9 1 0 -1.645888 0.031130 1.461297 10 1 0 -1.135239 1.300146 -1.228201 11 1 0 -1.150706 2.095316 0.325573 12 1 0 1.132558 1.298621 -1.229799 13 1 0 1.736658 -2.087027 0.311570 14 1 0 1.144776 -1.299373 -1.219690 15 1 0 -1.142691 -1.299179 -1.221524 16 1 0 -1.734357 -2.089131 0.308646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507717 0.000000 3 C 2.487063 1.314240 0.000000 4 C 3.278079 3.094078 2.848058 0.000000 5 C 2.585833 2.754682 3.093881 1.314231 0.000000 6 C 1.602015 2.585744 3.278845 2.487143 1.507751 7 H 1.082363 2.139657 3.338344 4.206906 3.304421 8 H 2.209454 1.075540 2.067930 3.694996 3.197351 9 H 3.187049 3.197321 3.694118 2.067895 1.075538 10 H 2.192256 3.286522 3.719588 2.714205 2.133061 11 H 2.203770 3.302963 4.206490 3.338516 2.139581 12 H 1.083058 2.132965 2.713452 3.716452 3.285174 13 H 3.472297 2.092851 1.073457 3.322646 3.733702 14 H 2.736007 2.089421 1.073034 2.768377 3.265938 15 H 3.338432 3.266108 2.769222 1.073042 2.089415 16 H 4.197095 3.733974 3.322041 1.073456 2.092841 6 7 8 9 10 6 C 0.000000 7 H 2.203731 0.000000 8 H 3.186088 2.407977 0.000000 9 H 2.209457 3.657732 3.291187 0.000000 10 H 1.083060 2.873898 4.070661 3.017376 0.000000 11 H 1.082359 2.300236 3.654625 2.407475 1.745493 12 H 2.192290 1.745513 3.017705 4.070417 2.267798 13 H 4.197592 4.224962 2.414989 4.153321 4.700173 14 H 3.340059 3.729990 3.036543 4.092155 3.457750 15 H 2.736108 4.378517 4.092954 3.036520 2.599344 16 H 3.472364 5.083310 4.154702 2.414940 3.769355 11 12 13 14 15 11 H 0.000000 12 H 2.875274 0.000000 13 H 5.082230 3.768736 0.000000 14 H 4.379611 2.598043 1.820846 0.000000 15 H 3.730438 3.453316 3.355850 2.287467 0.000000 16 H 4.224989 4.697114 3.471016 3.353942 1.820855 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): 4.5559118 3.4639993 2.2655080 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 227.1048096511 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000146 -0.000078 Rot= 1.000000 0.000079 -0.000001 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) = -231.667534326 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.39D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000944238 -0.001242567 -0.000018829 2 6 0.001916252 -0.000105647 0.000517090 3 6 0.012986788 0.001083121 -0.000354354 4 6 -0.012983438 0.001069395 -0.000375409 5 6 -0.001918597 -0.000109088 0.000503271 6 6 0.000942887 -0.001227857 -0.000004866 7 1 -0.000063499 -0.000079486 -0.000045308 8 1 0.000180004 0.000145180 0.000033180 9 1 -0.000180289 0.000143759 0.000032334 10 1 0.000030334 -0.000129408 0.000015316 11 1 0.000065429 -0.000079548 -0.000040295 12 1 -0.000031987 -0.000134727 0.000013306 13 1 0.001817067 0.000447169 -0.000136428 14 1 0.001067688 -0.000112049 0.000000426 15 1 -0.001067886 -0.000113202 -0.000001717 16 1 -0.001816514 0.000444953 -0.000137718 ------------------------------------------------------------------- Cartesian Forces: Max 0.012986788 RMS 0.002746408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000506 at pt 69 Maximum DWI gradient std dev = 0.006268284 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 4.65046 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798649 1.214220 -0.202264 2 6 0 1.381550 -0.028164 0.423460 3 6 0 1.451509 -1.188092 -0.190524 4 6 0 -1.450024 -1.189335 -0.192414 5 6 0 -1.381652 -0.029996 0.422841 6 6 0 -0.800027 1.213869 -0.201206 7 1 0 1.148120 2.095031 0.320972 8 1 0 1.649257 0.037626 1.463106 9 1 0 -1.649857 0.034308 1.462449 10 1 0 -1.134558 1.296652 -1.227996 11 1 0 -1.149249 2.093417 0.324307 12 1 0 1.131832 1.294987 -1.229650 13 1 0 1.781026 -2.078858 0.309700 14 1 0 1.171512 -1.301514 -1.220434 15 1 0 -1.169429 -1.301343 -1.222323 16 1 0 -1.778709 -2.081014 0.306731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508251 0.000000 3 C 2.489471 1.314269 0.000000 4 C 3.291459 3.121767 2.901534 0.000000 5 C 2.586995 2.763203 3.121571 1.314260 0.000000 6 C 1.598676 2.586916 3.292256 2.489571 1.508285 7 H 1.082467 2.138446 3.336551 4.219121 3.305430 8 H 2.209381 1.075573 2.067845 3.721790 3.205173 9 H 3.187263 3.205126 3.720895 2.067802 1.075571 10 H 2.190025 3.288350 3.733369 2.711472 2.132209 11 H 2.201038 3.303919 4.218684 3.336755 2.138365 12 H 1.083077 2.132103 2.710656 3.730107 3.286931 13 H 3.474412 2.092336 1.073439 3.388665 3.770036 14 H 2.739454 2.089958 1.073302 2.818130 3.291771 15 H 3.352895 3.291972 2.818998 1.073309 2.089959 16 H 4.214310 3.770286 3.388050 1.073438 2.092321 6 7 8 9 10 6 C 0.000000 7 H 2.200999 0.000000 8 H 3.186295 2.405935 0.000000 9 H 2.209372 3.657626 3.299116 0.000000 10 H 1.083080 2.871817 4.071462 3.016213 0.000000 11 H 1.082462 2.297372 3.654418 2.405392 1.744905 12 H 2.190059 1.744925 3.016558 4.071180 2.266392 13 H 4.214845 4.221617 2.413963 4.191093 4.717967 14 H 3.354540 3.730013 3.036927 4.116115 3.473972 15 H 2.739604 4.391828 4.116960 3.036902 2.598235 16 H 3.474488 5.099596 4.192468 2.413891 3.765493 11 12 13 14 15 11 H 0.000000 12 H 2.873256 0.000000 13 H 5.098491 3.764822 0.000000 14 H 4.392916 2.596821 1.821286 0.000000 15 H 3.730532 3.469408 3.414207 2.340941 0.000000 16 H 4.221659 4.714774 3.559737 3.412280 1.821294 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): 4.5699683 3.4042769 2.2440214 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 226.6304344638 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000154 -0.000108 Rot= 1.000000 0.000076 -0.000001 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) = -231.669233214 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 4.83D-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= 1.71D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.58D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592424 -0.001226784 -0.000043517 2 6 0.001985558 -0.000132169 0.000490947 3 6 0.011406957 0.001126931 -0.000303203 4 6 -0.011403665 0.001115569 -0.000324478 5 6 -0.001987828 -0.000136548 0.000479379 6 6 0.000591316 -0.001212775 -0.000027035 7 1 -0.000044874 -0.000068086 -0.000059198 8 1 0.000121650 0.000105943 0.000050388 9 1 -0.000122122 0.000104394 0.000049669 10 1 0.000027621 -0.000135669 0.000003601 11 1 0.000046819 -0.000068172 -0.000053856 12 1 -0.000029445 -0.000141010 0.000001409 13 1 0.001517754 0.000386744 -0.000106606 14 1 0.001017882 -0.000051239 -0.000023552 15 1 -0.001017827 -0.000051957 -0.000025644 16 1 -0.001517374 0.000384827 -0.000108306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011406957 RMS 0.002424166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000511 at pt 69 Maximum DWI gradient std dev = 0.006016205 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 4.94124 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797425 1.211196 -0.202407 2 6 0 1.386324 -0.028157 0.424845 3 6 0 1.478231 -1.185397 -0.191473 4 6 0 -1.476737 -1.186666 -0.193416 5 6 0 -1.386433 -0.030002 0.424200 6 6 0 -0.798806 1.210880 -0.201304 7 1 0 1.146941 2.093168 0.319047 8 1 0 1.651980 0.040271 1.464884 9 1 0 -1.652596 0.036904 1.464206 10 1 0 -1.133835 1.292546 -1.228041 11 1 0 -1.148010 2.091549 0.322544 12 1 0 1.131052 1.290722 -1.229765 13 1 0 1.823247 -2.070662 0.308030 14 1 0 1.200408 -1.302395 -1.221831 15 1 0 -1.198320 -1.302240 -1.223782 16 1 0 -1.820916 -2.072868 0.304999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508722 0.000000 3 C 2.491440 1.314343 0.000000 4 C 3.304789 3.149843 2.954970 0.000000 5 C 2.588907 2.772758 3.149649 1.314334 0.000000 6 C 1.596231 2.588835 3.305622 2.491561 1.508757 7 H 1.082567 2.137409 3.334573 4.231267 3.307097 8 H 2.209341 1.075611 2.067842 3.747560 3.212462 9 H 3.187344 3.212404 3.746649 2.067791 1.075608 10 H 2.188221 3.290516 3.746674 2.708232 2.131394 11 H 2.198934 3.305521 4.230808 3.334812 2.137325 12 H 1.083096 2.131277 2.707351 3.743265 3.289018 13 H 3.476125 2.091978 1.073421 3.452940 3.805238 14 H 2.742218 2.090404 1.073552 2.870216 3.319660 15 H 3.368020 3.319885 2.871104 1.073559 2.090411 16 H 4.230632 3.805469 3.452313 1.073421 2.091958 6 7 8 9 10 6 C 0.000000 7 H 2.198893 0.000000 8 H 3.186355 2.404661 0.000000 9 H 2.209321 3.657461 3.304578 0.000000 10 H 1.083099 2.869916 4.071954 3.015617 0.000000 11 H 1.082561 2.294954 3.654125 2.404073 1.744398 12 H 2.188255 1.744417 3.015979 4.071638 2.264889 13 H 4.231205 4.218411 2.413230 4.226117 4.734450 14 H 3.369700 3.729211 3.037287 4.141033 3.490336 15 H 2.742415 4.405606 4.141916 3.037261 2.595590 16 H 3.476212 5.115099 4.227493 2.413138 3.761424 11 12 13 14 15 11 H 0.000000 12 H 2.871430 0.000000 13 H 5.113959 3.760698 0.000000 14 H 4.406701 2.594056 1.821713 0.000000 15 H 3.729807 3.485607 3.473728 2.398728 0.000000 16 H 4.218469 4.731105 3.644165 3.471777 1.821721 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): 4.5856155 3.3444875 2.2225827 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 226.1539970814 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000159 -0.000134 Rot= 1.000000 0.000072 -0.000001 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) = -231.670726288 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 4.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388351 -0.001189953 -0.000073749 2 6 0.001877013 -0.000162072 0.000469843 3 6 0.010005676 0.001152340 -0.000259289 4 6 -0.010002329 0.001143211 -0.000280992 5 6 -0.001879184 -0.000167086 0.000460272 6 6 0.000387269 -0.001176304 -0.000054868 7 1 -0.000033917 -0.000060170 -0.000068212 8 1 0.000061837 0.000071606 0.000062130 9 1 -0.000062431 0.000069941 0.000061545 10 1 0.000025625 -0.000138273 -0.000004074 11 1 0.000035902 -0.000060258 -0.000062522 12 1 -0.000027652 -0.000143683 -0.000006450 13 1 0.001269761 0.000332967 -0.000081068 14 1 0.000961622 -0.000001622 -0.000038669 15 1 -0.000961369 -0.000001933 -0.000040757 16 1 -0.001269472 0.000331289 -0.000083140 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005676 RMS 0.002135934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005884781 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 5.23203 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796491 1.207891 -0.202660 2 6 0 1.391266 -0.028239 0.426375 3 6 0 1.504913 -1.182335 -0.192419 4 6 0 -1.503409 -1.183626 -0.194424 5 6 0 -1.391381 -0.030099 0.425706 6 6 0 -0.797876 1.207614 -0.201500 7 1 0 1.145915 2.091295 0.316629 8 1 0 1.653020 0.042260 1.467307 9 1 0 -1.653656 0.038835 1.466609 10 1 0 -1.133084 1.287843 -1.228312 11 1 0 -1.146913 2.089669 0.320323 12 1 0 1.130229 1.285833 -1.230123 13 1 0 1.863458 -2.062466 0.306594 14 1 0 1.231428 -1.301990 -1.223871 15 1 0 -1.229329 -1.301838 -1.225892 16 1 0 -1.861114 -2.064724 0.303482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509126 0.000000 3 C 2.493020 1.314442 0.000000 4 C 3.317976 3.177964 3.008323 0.000000 5 C 2.591187 2.782648 3.177774 1.314434 0.000000 6 C 1.594367 2.591120 3.318852 2.493163 1.509162 7 H 1.082664 2.136509 3.332367 4.243254 3.309091 8 H 2.209327 1.075651 2.067912 3.771895 3.218470 9 H 3.186907 3.218406 3.770967 2.067854 1.075649 10 H 2.186691 3.292781 3.759506 2.704482 2.130601 11 H 2.197240 3.307437 4.242770 3.332644 2.136419 12 H 1.083115 2.130473 2.703530 3.755922 3.291195 13 H 3.477498 2.091743 1.073404 3.515561 3.839099 14 H 2.744367 2.090766 1.073781 2.924569 3.349320 15 H 3.383740 3.349561 2.925480 1.073787 2.090779 16 H 4.246064 3.839316 3.514921 1.073404 2.091718 6 7 8 9 10 6 C 0.000000 7 H 2.197196 0.000000 8 H 3.185884 2.404113 0.000000 9 H 2.209297 3.656863 3.306678 0.000000 10 H 1.083118 2.868138 4.071881 3.015562 0.000000 11 H 1.082657 2.292832 3.653366 2.403473 1.743957 12 H 2.186726 1.743978 3.015943 4.071534 2.263315 13 H 4.246679 4.215294 2.412760 4.258074 4.749712 14 H 3.385474 3.727579 3.037629 4.166559 3.506875 15 H 2.744610 4.419786 4.167476 3.037601 2.591470 16 H 3.477597 5.129804 4.259461 2.412647 3.757143 11 12 13 14 15 11 H 0.000000 12 H 2.869741 0.000000 13 H 5.128620 3.756359 0.000000 14 H 4.420905 2.589809 1.822117 0.000000 15 H 3.728256 3.501939 3.534459 2.460759 0.000000 16 H 4.215370 4.746189 3.724574 3.532476 1.822123 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): 4.6027879 3.2854374 2.2015072 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 225.6855279343 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000159 -0.000154 Rot= 1.000000 0.000066 -0.000001 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.672038651 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 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000263245 -0.001131075 -0.000107707 2 6 0.001656425 -0.000200068 0.000450592 3 6 0.008774140 0.001162458 -0.000219322 4 6 -0.008770641 0.001155417 -0.000241682 5 6 -0.001658448 -0.000205514 0.000442741 6 6 0.000261977 -0.001117445 -0.000086437 7 1 -0.000026000 -0.000054261 -0.000073472 8 1 0.000000927 0.000040029 0.000068968 9 1 -0.000001573 0.000038244 0.000068522 10 1 0.000022878 -0.000137726 -0.000009222 11 1 0.000028048 -0.000054326 -0.000067390 12 1 -0.000025148 -0.000143271 -0.000011788 13 1 0.001063909 0.000285897 -0.000058540 14 1 0.000905723 0.000038587 -0.000046094 15 1 -0.000905336 0.000038657 -0.000048227 16 1 -0.001063637 0.000284396 -0.000060943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774140 RMS 0.001879240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005965727 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 5.52283 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795755 1.204354 -0.203059 2 6 0 1.396051 -0.028452 0.428065 3 6 0 1.531539 -1.178903 -0.193353 4 6 0 -1.530022 -1.180213 -0.195432 5 6 0 -1.396173 -0.030331 0.427373 6 6 0 -0.797145 1.204122 -0.201826 7 1 0 1.145029 2.089386 0.313750 8 1 0 1.651868 0.043465 1.470420 9 1 0 -1.652528 0.039968 1.469704 10 1 0 -1.132349 1.282572 -1.228794 11 1 0 -1.145944 2.087750 0.317683 12 1 0 1.129401 1.280346 -1.230715 13 1 0 1.901735 -2.054294 0.305453 14 1 0 1.264641 -1.300268 -1.226547 15 1 0 -1.262525 -1.300105 -1.228650 16 1 0 -1.899377 -2.056606 0.302238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509464 0.000000 3 C 2.494270 1.314555 0.000000 4 C 3.330985 3.205808 3.061562 0.000000 5 C 2.593538 2.792225 3.205623 1.314546 0.000000 6 C 1.592901 2.593475 3.331914 2.494434 1.509503 7 H 1.082758 2.135724 3.329903 4.255049 3.311166 8 H 2.209326 1.075695 2.068043 3.794322 3.222413 9 H 3.185596 3.222348 3.793374 2.067977 1.075692 10 H 2.185369 3.294961 3.771909 2.700239 2.129837 11 H 2.195851 3.309416 4.254538 3.330223 2.135629 12 H 1.083131 2.129696 2.699211 3.768116 3.293274 13 H 3.478586 2.091599 1.073388 3.576572 3.871368 14 H 2.745999 2.091058 1.073990 2.981234 3.380551 15 H 3.400098 3.380803 2.982168 1.073996 2.091076 16 H 4.260624 3.871574 3.575913 1.073388 2.091570 6 7 8 9 10 6 C 0.000000 7 H 2.195804 0.000000 8 H 3.184524 2.404280 0.000000 9 H 2.209287 3.655499 3.304398 0.000000 10 H 1.083134 2.866504 4.070995 3.016048 0.000000 11 H 1.082751 2.290978 3.651802 2.403579 1.743585 12 H 2.185407 1.743607 3.016451 4.070619 2.261752 13 H 4.261287 4.212215 2.412504 4.286514 4.763849 14 H 3.401909 3.725128 3.037959 4.192360 3.523723 15 H 2.746288 4.434407 4.193310 3.037929 2.585955 16 H 3.478698 5.143713 4.287923 2.412371 3.752665 11 12 13 14 15 11 H 0.000000 12 H 2.868212 0.000000 13 H 5.142473 3.751818 0.000000 14 H 4.435565 2.584158 1.822490 0.000000 15 H 3.725895 3.518528 3.596501 2.527167 0.000000 16 H 4.212313 4.760114 3.801114 3.594473 1.822496 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): 4.6213608 3.2277392 2.1810334 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 225.2321318561 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000154 -0.000167 Rot= 1.000000 0.000058 -0.000001 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) = -231.673193391 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= 4.28D-02 4.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.57D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000183845 -0.001055638 -0.000143145 2 6 0.001375648 -0.000246032 0.000430782 3 6 0.007699969 0.001162137 -0.000181404 4 6 -0.007696250 0.001157044 -0.000204674 5 6 -0.001377443 -0.000251805 0.000424383 6 6 0.000182198 -0.001041709 -0.000119429 7 1 -0.000019498 -0.000049558 -0.000075873 8 1 -0.000059518 0.000010160 0.000070342 9 1 0.000058898 0.000008236 0.000070034 10 1 0.000019280 -0.000134549 -0.000012659 11 1 0.000021632 -0.000049580 -0.000069341 12 1 -0.000021836 -0.000140304 -0.000015419 13 1 0.000892439 0.000244575 -0.000038263 14 1 0.000853993 0.000071699 -0.000046073 15 1 -0.000853543 0.000072133 -0.000048291 16 1 -0.000892123 0.000243190 -0.000040968 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699969 RMS 0.001652813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006384187 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 5.81361 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795158 1.200637 -0.203639 2 6 0 1.400383 -0.028844 0.429916 3 6 0 1.558080 -1.175098 -0.194258 4 6 0 -1.556549 -1.176423 -0.196425 5 6 0 -1.400512 -0.030745 0.429204 6 6 0 -0.796555 1.200457 -0.202314 7 1 0 1.144296 2.087420 0.310449 8 1 0 1.648013 0.043729 1.474252 9 1 0 -1.648699 0.040143 1.473521 10 1 0 -1.131682 1.276783 -1.229481 11 1 0 -1.145112 2.085774 0.314671 12 1 0 1.128617 1.274301 -1.231539 13 1 0 1.938082 -2.046181 0.304684 14 1 0 1.300151 -1.297182 -1.229840 15 1 0 -1.298016 -1.296990 -1.232040 16 1 0 -1.935703 -2.048548 0.301339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509739 0.000000 3 C 2.495247 1.314672 0.000000 4 C 3.343799 3.233062 3.114630 0.000000 5 C 2.595719 2.800896 3.232881 1.314663 0.000000 6 C 1.591714 2.595657 3.344792 2.495433 1.509781 7 H 1.082852 2.135047 3.327157 4.266633 3.313122 8 H 2.209324 1.075744 2.068225 3.814335 3.223535 9 H 3.183087 3.223471 3.813362 2.068150 1.075741 10 H 2.184230 3.296910 3.783944 2.695540 2.129116 11 H 2.194711 3.311258 4.266092 3.327526 2.134946 12 H 1.083144 2.128961 2.694429 3.779898 3.295104 13 H 3.479438 2.091519 1.073373 3.635936 3.901756 14 H 2.747218 2.091295 1.074179 3.040274 3.413191 15 H 3.417181 3.413451 3.041238 1.074185 2.091318 16 H 4.274319 3.901949 3.635251 1.073373 2.091485 6 7 8 9 10 6 C 0.000000 7 H 2.194660 0.000000 8 H 3.181950 2.405170 0.000000 9 H 2.209276 3.653067 3.296714 0.000000 10 H 1.083147 2.865064 4.069066 3.017086 0.000000 11 H 1.082843 2.289412 3.649126 2.404400 1.743288 12 H 2.184272 1.743311 3.017512 4.068658 2.260302 13 H 4.275037 4.209131 2.412416 4.310907 4.776945 14 H 3.419092 3.721869 3.038282 4.218094 3.541061 15 H 2.747551 4.449538 4.219079 3.038250 2.579143 16 H 3.479563 5.156812 4.312351 2.412263 3.748024 11 12 13 14 15 11 H 0.000000 12 H 2.866896 0.000000 13 H 5.155504 3.747107 0.000000 14 H 4.450754 2.577199 1.822832 0.000000 15 H 3.722738 3.535546 3.659936 2.598168 0.000000 16 H 4.209255 4.772955 3.873787 3.657843 1.822837 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): 4.6411933 3.1718904 2.1613577 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 224.7994367936 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000145 -0.000174 Rot= 1.000000 0.000048 -0.000001 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) = -231.674212181 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= 4.25D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000132767 -0.000971176 -0.000177793 2 6 0.001073502 -0.000297757 0.000409238 3 6 0.006769907 0.001156069 -0.000144764 4 6 -0.006765945 0.001152802 -0.000169231 5 6 -0.001074960 -0.000303851 0.000404057 6 6 0.000130581 -0.000956672 -0.000151521 7 1 -0.000013928 -0.000045639 -0.000076117 8 1 -0.000117331 -0.000018336 0.000065016 9 1 0.000116818 -0.000020435 0.000064826 10 1 0.000015115 -0.000129362 -0.000014838 11 1 0.000016168 -0.000045597 -0.000069071 12 1 -0.000018003 -0.000135400 -0.000017797 13 1 0.000749551 0.000208215 -0.000020208 14 1 0.000807962 0.000099729 -0.000038136 15 1 -0.000807527 0.000100525 -0.000040464 16 1 -0.000749143 0.000206884 -0.000023197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769907 RMS 0.001455722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007358287 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 6.10438 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794655 1.196797 -0.204428 2 6 0 1.404008 -0.029462 0.431918 3 6 0 1.584485 -1.170921 -0.195108 4 6 0 -1.582936 -1.172256 -0.197380 5 6 0 -1.404143 -0.031390 0.431187 6 6 0 -0.796064 1.196680 -0.202989 7 1 0 1.143734 2.085385 0.306772 8 1 0 1.641018 0.042891 1.478787 9 1 0 -1.641724 0.039195 1.478046 10 1 0 -1.131136 1.270549 -1.230364 11 1 0 -1.144429 2.083726 0.311346 12 1 0 1.127923 1.267763 -1.232590 13 1 0 1.972450 -2.038166 0.304358 14 1 0 1.338034 -1.292675 -1.233696 15 1 0 -1.335878 -1.292432 -1.236013 16 1 0 -1.970045 -2.040593 0.300852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509953 0.000000 3 C 2.495998 1.314786 0.000000 4 C 3.356397 3.259421 3.167422 0.000000 5 C 2.597530 2.808152 3.259245 1.314777 0.000000 6 C 1.590720 2.597469 3.357471 2.496208 1.509998 7 H 1.082945 2.134475 3.324106 4.277981 3.314799 8 H 2.209308 1.075799 2.068445 3.831449 3.221178 9 H 3.179104 3.221115 3.830438 2.068362 1.075797 10 H 2.183267 3.298509 3.795672 2.690441 2.128457 11 H 2.193789 3.312798 4.277405 3.324531 2.134368 12 H 1.083153 2.128286 2.689237 3.791320 3.296561 13 H 3.480094 2.091481 1.073358 3.693551 3.929965 14 H 2.748113 2.091490 1.074349 3.101696 3.447059 15 H 3.435054 3.447326 3.102703 1.074355 2.091517 16 H 4.287140 3.930147 3.692829 1.073358 2.091442 6 7 8 9 10 6 C 0.000000 7 H 2.193734 0.000000 8 H 3.177887 2.406802 0.000000 9 H 2.209252 3.649322 3.282744 0.000000 10 H 1.083157 2.863874 4.065892 3.018678 0.000000 11 H 1.082936 2.288168 3.645084 2.405951 1.743072 12 H 2.183313 1.743097 3.019129 4.065449 2.259062 13 H 4.287925 4.206002 2.412454 4.330731 4.789073 14 H 3.437094 3.717806 3.038602 4.243393 3.559063 15 H 2.748493 4.465233 4.244424 3.038567 2.571152 16 H 3.480233 5.169076 4.332229 2.412280 3.743267 11 12 13 14 15 11 H 0.000000 12 H 2.865853 0.000000 13 H 5.167686 3.742273 0.000000 14 H 4.466526 2.569045 1.823143 0.000000 15 H 3.718792 3.553157 3.724768 2.673913 0.000000 16 H 4.206157 4.784775 3.942498 3.722580 1.823148 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): 4.6621569 3.1183039 2.1426439 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 224.3922146597 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000131 -0.000173 Rot= 1.000000 0.000036 -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=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675115434 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 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.41D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000100202 -0.000884593 -0.000209447 2 6 0.000778397 -0.000352232 0.000385608 3 6 0.005971011 0.001147451 -0.000109263 4 6 -0.005966838 0.001145908 -0.000135259 5 6 -0.000779369 -0.000358755 0.000381452 6 6 0.000097352 -0.000869289 -0.000180461 7 1 -0.000009181 -0.000042314 -0.000074766 8 1 -0.000170047 -0.000045280 0.000051707 9 1 0.000169730 -0.000047605 0.000051589 10 1 0.000010705 -0.000122797 -0.000016023 11 1 0.000011547 -0.000042191 -0.000067135 12 1 -0.000013968 -0.000129187 -0.000019191 13 1 0.000631092 0.000176517 -0.000004857 14 1 0.000767469 0.000124008 -0.000021693 15 1 -0.000767139 0.000125178 -0.000024126 16 1 -0.000630557 0.000175180 -0.000008135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971011 RMS 0.001286888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009179502 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 6.39514 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794214 1.192887 -0.205446 2 6 0 1.406732 -0.030350 0.434041 3 6 0 1.610681 -1.166379 -0.195869 4 6 0 -1.609112 -1.167717 -0.198267 5 6 0 -1.406872 -0.032309 0.433295 6 6 0 -0.795639 1.192844 -0.203866 7 1 0 1.143354 2.083269 0.302782 8 1 0 1.630605 0.040816 1.483945 9 1 0 -1.631322 0.036982 1.483198 10 1 0 -1.130758 1.263962 -1.231425 11 1 0 -1.143906 2.081594 0.307781 12 1 0 1.127359 1.260815 -1.233858 13 1 0 2.004798 -2.030295 0.304524 14 1 0 1.378261 -1.286706 -1.238009 15 1 0 -1.376088 -1.286384 -1.240467 16 1 0 -2.002353 -2.032786 0.300822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510109 0.000000 3 C 2.496567 1.314894 0.000000 4 C 3.368750 3.284620 3.219794 0.000000 5 C 2.598822 2.813605 3.284447 1.314885 0.000000 6 C 1.589854 2.598763 3.369922 2.496801 1.510158 7 H 1.083039 2.134006 3.320732 4.289059 3.316075 8 H 2.209266 1.075863 2.068693 3.845276 3.214884 9 H 3.173462 3.214815 3.844207 2.068602 1.075861 10 H 2.182476 3.299678 3.807154 2.685014 2.127874 11 H 2.193060 3.313910 4.288443 3.321223 2.133891 12 H 1.083158 2.127685 2.683709 3.802432 3.297559 13 H 3.480587 2.091468 1.073346 3.749291 3.955758 14 H 2.748759 2.091648 1.074501 3.165378 3.481916 15 H 3.453732 3.482196 3.166445 1.074506 2.091681 16 H 4.299077 3.955927 3.748517 1.073347 2.091424 6 7 8 9 10 6 C 0.000000 7 H 2.192999 0.000000 8 H 3.172150 2.409185 0.000000 9 H 2.209201 3.644105 3.261929 0.000000 10 H 1.083162 2.862978 4.061335 3.020799 0.000000 11 H 1.083028 2.287266 3.639512 2.408240 1.742943 12 H 2.182527 1.742971 3.021276 4.060848 2.258120 13 H 4.299946 4.202796 2.412583 4.345604 4.800310 14 H 3.455931 3.712943 3.038918 4.267869 3.577866 15 H 2.749187 4.481491 4.268967 3.038880 2.562134 16 H 3.480741 5.180481 4.347181 2.412388 3.738450 11 12 13 14 15 11 H 0.000000 12 H 2.865131 0.000000 13 H 5.178994 3.737369 0.000000 14 H 4.482883 2.559851 1.823425 0.000000 15 H 3.714062 3.571486 3.790882 2.754350 0.000000 16 H 4.202987 4.795639 4.007153 3.788560 1.823430 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): 4.6841556 3.0672960 2.1250122 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 224.0143119386 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000115 -0.000167 Rot= 1.000000 0.000021 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.675922044 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 8.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.49D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.45D-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 -0.000079926 -0.000801218 -0.000236122 2 6 0.000510696 -0.000406120 0.000359584 3 6 0.005290567 0.001137588 -0.000074923 4 6 -0.005286279 0.001137689 -0.000102827 5 6 -0.000510998 -0.000413289 0.000356298 6 6 0.000076321 -0.000784943 -0.000204214 7 1 -0.000005276 -0.000039487 -0.000072207 8 1 -0.000215321 -0.000070144 0.000029977 9 1 0.000215302 -0.000072761 0.000029838 10 1 0.000006360 -0.000115336 -0.000016378 11 1 0.000007788 -0.000039273 -0.000063917 12 1 -0.000010045 -0.000122141 -0.000019772 13 1 0.000533714 0.000149499 0.000007255 14 1 0.000731414 0.000145128 0.000003119 15 1 -0.000731292 0.000146705 0.000000629 16 1 -0.000533025 0.000148104 0.000003660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290567 RMS 0.001144671 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 = 0.012115151 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 6.68588 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793809 1.188953 -0.206695 2 6 0 1.408446 -0.031537 0.436239 3 6 0 1.636589 -1.161488 -0.196501 4 6 0 -1.634996 -1.162821 -0.199048 5 6 0 -1.408587 -0.033534 0.435478 6 6 0 -0.795257 1.188997 -0.204944 7 1 0 1.143161 2.081058 0.298560 8 1 0 1.616728 0.037421 1.489564 9 1 0 -1.617439 0.033413 1.488818 10 1 0 -1.130581 1.257138 -1.232639 11 1 0 -1.143542 2.079365 0.304071 12 1 0 1.126951 1.253564 -1.235323 13 1 0 2.035132 -2.022601 0.305196 14 1 0 1.420672 -1.279272 -1.242610 15 1 0 -1.418492 -1.278836 -1.245239 16 1 0 -2.032633 -2.025164 0.301256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510211 0.000000 3 C 2.496988 1.314990 0.000000 4 C 3.380828 3.308464 3.271586 0.000000 5 C 2.599502 2.817033 3.308288 1.314980 0.000000 6 C 1.589067 2.599447 3.382118 2.497248 1.510264 7 H 1.083134 2.133633 3.317026 4.299828 3.316875 8 H 2.209189 1.075932 2.068959 3.855606 3.204475 9 H 3.166095 3.204390 3.854450 2.068859 1.075930 10 H 2.181855 3.300378 3.818450 2.679355 2.127378 11 H 2.192497 3.314516 4.299165 3.317594 2.133509 12 H 1.083159 2.127168 2.677939 3.813284 3.298053 13 H 3.480947 2.091469 1.073337 3.803068 3.979014 14 H 2.749220 2.091776 1.074633 3.231051 3.517463 15 H 3.473159 3.517770 3.232204 1.074639 2.091814 16 H 4.310143 3.979169 3.802221 1.073338 2.091420 6 7 8 9 10 6 C 0.000000 7 H 2.192430 0.000000 8 H 3.164673 2.412304 0.000000 9 H 2.209115 3.637372 3.234169 0.000000 10 H 1.083163 2.862397 4.055343 3.023385 0.000000 11 H 1.083122 2.286709 3.632357 2.411249 1.742901 12 H 2.181910 1.742930 3.023887 4.054798 2.257537 13 H 4.311114 4.199485 2.412774 4.355390 4.810755 14 H 3.475549 3.707294 3.039225 4.291149 3.597550 15 H 2.749698 4.498252 4.292347 3.039185 2.552296 16 H 3.481116 5.191024 4.357082 2.412557 3.733635 11 12 13 14 15 11 H 0.000000 12 H 2.864755 0.000000 13 H 5.189421 3.732459 0.000000 14 H 4.499762 2.549820 1.823678 0.000000 15 H 3.708567 3.590603 3.858051 2.839166 0.000000 16 H 4.199720 4.805632 4.067767 3.855540 1.823683 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): 4.7071378 3.0190488 2.1085163 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 223.6681549573 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000098 -0.000156 Rot= 1.000000 0.000005 -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=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.676648846 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 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 2.55D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.45D-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 -0.000067783 -0.000724560 -0.000256274 2 6 0.000283651 -0.000456227 0.000330579 3 6 0.004715428 0.001126326 -0.000041699 4 6 -0.004711184 0.001128020 -0.000071939 5 6 -0.000283054 -0.000464379 0.000328034 6 6 0.000063364 -0.000707192 -0.000221179 7 1 -0.000002215 -0.000037103 -0.000068669 8 1 -0.000251004 -0.000092134 0.000000799 9 1 0.000251393 -0.000095132 0.000000489 10 1 0.000002297 -0.000107286 -0.000016031 11 1 0.000004897 -0.000036797 -0.000059640 12 1 -0.000006450 -0.000114565 -0.000019682 13 1 0.000454619 0.000127223 0.000015871 14 1 0.000698034 0.000163023 0.000034938 15 1 -0.000698235 0.000165058 0.000032495 16 1 -0.000453759 0.000125725 0.000011907 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715428 RMS 0.001026564 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 = 0.016293484 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 = 0.29074 NET REACTION COORDINATE UP TO THIS POINT = 6.97662 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793421 1.185031 -0.208162 2 6 0 1.409138 -0.033036 0.438448 3 6 0 1.662144 -1.156271 -0.196963 4 6 0 -1.660528 -1.157592 -0.199688 5 6 0 -1.409274 -0.035082 0.437675 6 6 0 -0.794898 1.185178 -0.206204 7 1 0 1.143141 2.078741 0.294200 8 1 0 1.599604 0.032697 1.495418 9 1 0 -1.600282 0.028470 1.494679 10 1 0 -1.130625 1.250208 -1.233967 11 1 0 -1.143321 2.077025 0.300323 12 1 0 1.126710 1.246131 -1.236955 13 1 0 2.063559 -2.015094 0.306356 14 1 0 1.464975 -1.270426 -1.247280 15 1 0 -1.462809 -1.269833 -1.250115 16 1 0 -2.060988 -2.017741 0.302127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.497298 1.315072 0.000000 4 C 3.392612 3.330869 3.322673 0.000000 5 C 2.599547 2.818412 3.330681 1.315062 0.000000 6 C 1.588319 2.599499 3.394042 2.497585 1.510323 7 H 1.083231 2.133346 3.312990 4.310259 3.317176 8 H 2.209070 1.076003 2.069229 3.862465 3.190103 9 H 3.157073 3.189986 3.861177 2.069119 1.076001 10 H 2.181393 3.300619 3.829632 2.673580 2.126971 11 H 2.192072 3.314586 4.309539 3.313648 2.133212 12 H 1.083157 2.126737 2.672042 3.823938 3.298046 13 H 3.481204 2.091475 1.073331 3.854895 3.999783 14 H 2.749549 2.091873 1.074744 3.298325 3.553372 15 H 3.493221 3.553729 3.299600 1.074750 2.091916 16 H 4.320392 3.999925 3.853950 1.073332 2.091420 6 7 8 9 10 6 C 0.000000 7 H 2.191998 0.000000 8 H 3.155530 2.416107 0.000000 9 H 2.208986 3.629205 3.199889 0.000000 10 H 1.083161 2.862128 4.047966 3.026339 0.000000 11 H 1.083217 2.286471 3.623695 2.414927 1.742938 12 H 2.181454 1.742970 3.026864 4.047345 2.257341 13 H 4.321485 4.196046 2.413001 4.360275 4.820540 14 H 3.495834 3.700899 3.039514 4.312919 3.618137 15 H 2.750080 4.515400 4.314268 3.039471 2.541892 16 H 3.481390 5.200737 4.362129 2.412760 3.728894 11 12 13 14 15 11 H 0.000000 12 H 2.864725 0.000000 13 H 5.198995 3.727610 0.000000 14 H 4.517047 2.539210 1.823902 0.000000 15 H 3.702350 3.610520 3.925976 2.927786 0.000000 16 H 4.196334 4.814878 4.124550 3.923207 1.823907 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): 4.7311068 2.9735699 2.0931227 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 223.3541993064 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000083 -0.000140 Rot= 1.000000 -0.000013 -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=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) = -231.677310013 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000060790 -0.000656453 -0.000269016 2 6 0.000104361 -0.000499752 0.000297738 3 6 0.004231501 0.001112663 -0.000009341 4 6 -0.004227520 0.001115932 -0.000042392 5 6 -0.000102596 -0.000509339 0.000295814 6 6 0.000055519 -0.000637900 -0.000230397 7 1 0.000000025 -0.000035137 -0.000064329 8 1 -0.000275494 -0.000110434 -0.000033214 9 1 0.000276410 -0.000113923 -0.000033910 10 1 -0.000001311 -0.000098821 -0.000015120 11 1 0.000002856 -0.000034754 -0.000054472 12 1 -0.000003358 -0.000106635 -0.000019080 13 1 0.000391215 0.000109561 0.000021229 14 1 0.000665342 0.000177256 0.000070947 15 1 -0.000665988 0.000179819 0.000068722 16 1 -0.000390174 0.000107918 0.000016822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231501 RMS 0.000929157 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 = 0.000000244 at pt 72 Maximum DWI gradient std dev = 0.021407424 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 7.26737 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793034 1.181140 -0.209820 2 6 0 1.408892 -0.034845 0.440597 3 6 0 1.687321 -1.150760 -0.197216 4 6 0 -1.685682 -1.152059 -0.200154 5 6 0 -1.409014 -0.036953 0.439813 6 6 0 -0.794549 1.181407 -0.207614 7 1 0 1.143273 2.076302 0.289801 8 1 0 1.579686 0.026711 1.501243 9 1 0 -1.580290 0.022207 1.500517 10 1 0 -1.130892 1.243308 -1.235363 11 1 0 -1.143215 2.074557 0.296653 12 1 0 1.126631 1.238639 -1.238715 13 1 0 2.090300 -2.007757 0.307955 14 1 0 1.510794 -1.260280 -1.251780 15 1 0 -1.508672 -1.259479 -1.254861 16 1 0 -2.087635 -2.010502 0.303379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510280 0.000000 3 C 2.497532 1.315140 0.000000 4 C 3.404107 3.351883 3.373005 0.000000 5 C 2.598997 2.817907 3.351666 1.315129 0.000000 6 C 1.587584 2.598961 3.405700 2.497847 1.510341 7 H 1.083330 2.133128 3.308640 4.320342 3.317004 8 H 2.208906 1.076071 2.069489 3.866119 3.172225 9 H 3.146592 3.172049 3.864638 2.069369 1.076070 10 H 2.181076 3.300458 3.840786 2.667814 2.126649 11 H 2.191750 3.314144 4.319550 3.309401 2.132983 12 H 1.083152 2.126387 2.666143 3.834469 3.297588 13 H 3.481387 2.091481 1.073329 3.904925 4.018290 14 H 2.749799 2.091941 1.074831 3.366762 3.589331 15 H 3.513770 3.589775 3.368205 1.074839 2.091990 16 H 4.329919 4.018426 3.903850 1.073329 2.091420 6 7 8 9 10 6 C 0.000000 7 H 2.191668 0.000000 8 H 3.144917 2.420511 0.000000 9 H 2.208811 3.619798 3.159979 0.000000 10 H 1.083156 2.862137 4.039350 3.029535 0.000000 11 H 1.083314 2.286499 3.613710 2.419187 1.743043 12 H 2.181141 1.743077 3.030082 4.038629 2.257531 13 H 4.331159 4.192461 2.413240 4.360755 4.829838 14 H 3.516636 3.693822 3.039775 4.332979 3.639606 15 H 2.750386 4.532794 4.334553 3.039729 2.531213 16 H 3.481590 5.209694 4.362838 2.412973 3.724293 11 12 13 14 15 11 H 0.000000 12 H 2.865016 0.000000 13 H 5.207786 3.722893 0.000000 14 H 4.534594 2.528309 1.824095 0.000000 15 H 3.695477 3.631208 3.994360 3.019467 0.000000 16 H 4.192813 4.823533 4.177938 3.991246 1.824102 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): 4.7561228 2.9306823 2.0787083 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 223.0707078333 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000071 -0.000122 Rot= 1.000000 -0.000031 -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=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) = -231.677916675 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= 4.15D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 4.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.44D-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 -0.000056775 -0.000597448 -0.000274281 2 6 -0.000025373 -0.000534694 0.000260408 3 6 0.003823862 0.001095571 0.000022379 4 6 -0.003820406 0.001100446 -0.000014002 5 6 0.000028609 -0.000546288 0.000258968 6 6 0.000050632 -0.000577629 -0.000231696 7 1 0.000001517 -0.000033552 -0.000059376 8 1 -0.000288003 -0.000124420 -0.000068468 9 1 0.000289558 -0.000128533 -0.000069827 10 1 -0.000004346 -0.000090054 -0.000013796 11 1 0.000001602 -0.000033121 -0.000048581 12 1 -0.000000891 -0.000098478 -0.000018140 13 1 0.000341046 0.000096055 0.000024006 14 1 0.000631540 0.000187365 0.000107563 15 1 -0.000632749 0.000190547 0.000105784 16 1 -0.000339822 0.000094233 0.000019060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823862 RMS 0.000848459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000224 at pt 73 Maximum DWI gradient std dev = 0.027175209 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 7.55814 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792640 1.177284 -0.211632 2 6 0 1.407870 -0.036945 0.442615 3 6 0 1.712139 -1.144984 -0.197231 4 6 0 -1.710481 -1.146251 -0.200421 5 6 0 -1.407965 -0.039132 0.441821 6 6 0 -0.794203 1.177690 -0.209129 7 1 0 1.143522 2.073727 0.285452 8 1 0 1.557583 0.019588 1.506781 9 1 0 -1.558060 0.014731 1.506072 10 1 0 -1.131371 1.236561 -1.236778 11 1 0 -1.143187 2.071943 0.293170 12 1 0 1.126691 1.231197 -1.240567 13 1 0 2.115669 -2.000543 0.309934 14 1 0 1.557720 -1.248988 -1.255880 15 1 0 -1.555687 -1.247913 -1.259253 16 1 0 -2.112888 -2.003404 0.304942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.497723 1.315193 0.000000 4 C 3.415341 3.371671 3.422621 0.000000 5 C 2.597948 2.815836 3.371401 1.315181 0.000000 6 C 1.586845 2.597929 3.417120 2.498068 1.510330 7 H 1.083430 2.132960 3.304000 4.330088 3.316431 8 H 2.208697 1.076132 2.069728 3.867035 3.151518 9 H 3.134937 3.151247 3.865279 2.069596 1.076132 10 H 2.180884 3.299988 3.852008 2.662179 2.126404 11 H 2.191498 3.313252 4.329203 3.304879 2.132802 12 H 1.083145 2.126110 2.660364 3.844958 3.296763 13 H 3.481526 2.091483 1.073328 3.953441 4.034913 14 H 2.750018 2.091982 1.074896 3.435940 3.625083 15 H 3.534647 3.625668 3.437611 1.074905 2.092038 16 H 4.338861 4.035053 3.952201 1.073329 2.091414 6 7 8 9 10 6 C 0.000000 7 H 2.191408 0.000000 8 H 3.133121 2.425404 0.000000 9 H 2.208589 3.609422 3.115647 0.000000 10 H 1.083149 2.862371 4.029717 3.032847 0.000000 11 H 1.083412 2.286723 3.602662 2.423917 1.743199 12 H 2.180954 1.743237 3.033412 4.028858 2.258071 13 H 4.340270 4.188717 2.413469 4.357563 4.838846 14 H 3.537796 3.686150 3.039997 4.351258 3.661902 15 H 2.750667 4.550290 4.353154 3.039950 2.520548 16 H 3.481747 5.218006 4.359962 2.413175 3.719899 11 12 13 14 15 11 H 0.000000 12 H 2.865580 0.000000 13 H 5.215895 3.718370 0.000000 14 H 4.552256 2.517407 1.824257 0.000000 15 H 3.688037 3.652600 4.062961 3.113409 0.000000 16 H 4.189142 4.831781 4.228561 4.059393 1.824266 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): 4.7822979 2.8900538 2.0650781 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 222.8140165394 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000064 -0.000101 Rot= 1.000000 -0.000049 -0.000003 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=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) = -231.678476930 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= 4.15D-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= 1.30D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 4.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054202 -0.000547241 -0.000272743 2 6 -0.000107791 -0.000559955 0.000218609 3 6 0.003477486 0.001074396 0.000053451 4 6 -0.003474840 0.001080969 0.000013163 5 6 0.000112822 -0.000574248 0.000217484 6 6 0.000047175 -0.000526049 -0.000225602 7 1 0.000002374 -0.000032283 -0.000054051 8 1 -0.000288712 -0.000133808 -0.000101373 9 1 0.000291002 -0.000138705 -0.000103722 10 1 -0.000006744 -0.000081106 -0.000012197 11 1 0.000001031 -0.000031851 -0.000042175 12 1 0.000000875 -0.000090239 -0.000017028 13 1 0.000301773 0.000086006 0.000025076 14 1 0.000595341 0.000193118 0.000141339 15 1 -0.000597219 0.000197032 0.000140289 16 1 -0.000300372 0.000083964 0.000019481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477486 RMS 0.000780418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.033069512 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 7.84892 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792236 1.173452 -0.213560 2 6 0 1.406280 -0.039306 0.444441 3 6 0 1.736655 -1.138972 -0.196986 4 6 0 -1.734985 -1.140193 -0.200477 5 6 0 -1.406329 -0.041598 0.443636 6 6 0 -0.793857 1.174018 -0.210702 7 1 0 1.143854 2.071004 0.281220 8 1 0 1.533987 0.011493 1.511810 9 1 0 -1.534265 0.006187 1.511118 10 1 0 -1.132040 1.230070 -1.238166 11 1 0 -1.143193 2.069165 0.289972 12 1 0 1.126855 1.223887 -1.242478 13 1 0 2.140039 -1.993379 0.312231 14 1 0 1.605357 -1.236724 -1.259386 15 1 0 -1.603474 -1.235295 -1.263104 16 1 0 -2.137117 -1.996381 0.306739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510230 0.000000 3 C 2.497900 1.315234 0.000000 4 C 3.426364 3.390489 3.471641 0.000000 5 C 2.596525 2.812610 3.390128 1.315221 0.000000 6 C 1.586096 2.596530 3.428352 2.498279 1.510298 7 H 1.083532 2.132818 3.299096 4.339531 3.315554 8 H 2.208449 1.076182 2.069934 3.865810 3.128782 9 H 3.122439 3.128366 3.863666 2.069790 1.076183 10 H 2.180794 3.299325 3.863395 2.656782 2.126225 11 H 2.191286 3.311997 4.338524 3.300111 2.132645 12 H 1.083137 2.125895 2.654809 3.855485 3.295671 13 H 3.481644 2.091479 1.073328 4.000825 4.050117 14 H 2.750249 2.092001 1.074937 3.505494 3.660446 15 H 3.555704 3.661245 3.507470 1.074949 2.092066 16 H 4.347374 4.050279 3.999374 1.073329 2.091403 6 7 8 9 10 6 C 0.000000 7 H 2.191186 0.000000 8 H 3.120476 2.430667 0.000000 9 H 2.208324 3.598394 3.068257 0.000000 10 H 1.083140 2.862760 4.019329 3.036155 0.000000 11 H 1.083512 2.287065 3.590849 2.428994 1.743390 12 H 2.180867 1.743430 3.036735 4.018288 2.258907 13 H 4.348978 4.184800 2.413670 4.351563 4.847769 14 H 3.559163 3.677977 3.040176 4.367808 3.684951 15 H 2.750967 4.567752 4.370159 3.040127 2.510159 16 H 3.481884 5.225805 4.354395 2.413345 3.715763 11 12 13 14 15 11 H 0.000000 12 H 2.866359 0.000000 13 H 5.223445 3.714090 0.000000 14 H 4.569895 2.506763 1.824388 0.000000 15 H 3.680130 3.674601 4.131617 3.208833 0.000000 16 H 4.185310 4.839804 4.277161 4.127461 1.824400 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): 4.8097833 2.8512549 2.0519962 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 222.5791531090 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000062 -0.000080 Rot= 1.000000 -0.000065 -0.000004 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678996232 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= 4.16D-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= 1.30D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.84D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.38D-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 -0.000052054 -0.000505028 -0.000265606 2 6 -0.000147838 -0.000575184 0.000173273 3 6 0.003178227 0.001048856 0.000083522 4 6 -0.003176673 0.001057303 0.000038662 5 6 0.000155004 -0.000593006 0.000172254 6 6 0.000044122 -0.000482292 -0.000213098 7 1 0.000002731 -0.000031250 -0.000048649 8 1 -0.000278708 -0.000138674 -0.000129130 9 1 0.000281811 -0.000144544 -0.000132841 10 1 -0.000008495 -0.000072122 -0.000010437 11 1 0.000001025 -0.000030874 -0.000035494 12 1 0.000001914 -0.000082105 -0.000015890 13 1 0.000271185 0.000078635 0.000025256 14 1 0.000556117 0.000194591 0.000169647 15 1 -0.000558746 0.000199373 0.000169646 16 1 -0.000269621 0.000076322 0.000018884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178227 RMS 0.000721407 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 = 0.038673077 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 8.13972 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791822 1.169617 -0.215570 2 6 0 1.404349 -0.041893 0.446029 3 6 0 1.760950 -1.132742 -0.196470 4 6 0 -1.759279 -1.133905 -0.200321 5 6 0 -1.404330 -0.044324 0.445210 6 6 0 -0.793513 1.170368 -0.212284 7 1 0 1.144236 2.068119 0.277140 8 1 0 1.509595 0.002609 1.516164 9 1 0 -1.509582 -0.003270 1.515484 10 1 0 -1.132876 1.223910 -1.239484 11 1 0 -1.143189 2.066204 0.287137 12 1 0 1.127078 1.216754 -1.244427 13 1 0 2.163799 -1.986182 0.314793 14 1 0 1.653341 -1.223665 -1.262156 15 1 0 -1.651688 -1.221782 -1.266280 16 1 0 -2.160709 -1.989354 0.308696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510185 0.000000 3 C 2.498086 1.315265 0.000000 4 C 3.437231 3.408637 3.520231 0.000000 5 C 2.594873 2.808680 3.408137 1.315251 0.000000 6 C 1.585338 2.594908 3.439454 2.498504 1.510256 7 H 1.083635 2.132682 3.293957 4.348715 3.314491 8 H 2.208169 1.076218 2.070101 3.863098 3.104852 9 H 3.109449 3.104226 3.860424 2.069944 1.076220 10 H 2.180781 3.298594 3.875037 2.651704 2.126099 11 H 2.191084 3.310479 4.347546 3.295129 2.132489 12 H 1.083128 2.125726 2.649554 3.866110 3.294422 13 H 3.481763 2.091470 1.073329 4.047501 4.064402 14 H 2.750520 2.092004 1.074958 3.575126 3.695307 15 H 3.576803 3.696418 3.577502 1.074973 2.092078 16 H 4.355616 4.064617 4.045786 1.073330 2.091384 6 7 8 9 10 6 C 0.000000 7 H 2.190973 0.000000 8 H 3.107330 2.436185 0.000000 9 H 2.208022 3.587046 3.019183 0.000000 10 H 1.083131 2.863228 4.008469 3.039363 0.000000 11 H 1.083613 2.287448 3.578574 2.434297 1.743599 12 H 2.180857 1.743641 3.039955 4.007186 2.259970 13 H 4.357443 4.180703 2.413828 4.343654 4.856802 14 H 3.580603 3.669396 3.040309 4.382777 3.708658 15 H 2.751318 4.585061 4.385755 3.040259 2.500258 16 H 3.482024 5.233235 4.347072 2.413469 3.711923 11 12 13 14 15 11 H 0.000000 12 H 2.867293 0.000000 13 H 5.230561 3.710088 0.000000 14 H 4.587388 2.496580 1.824491 0.000000 15 H 3.671856 3.697090 4.200243 3.305032 0.000000 16 H 4.181311 4.847769 4.324514 4.195335 1.824505 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): 4.8387528 2.8138215 2.0392180 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 222.3605430089 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000065 -0.000059 Rot= 1.000000 -0.000080 -0.000005 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=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) = -231.679477995 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-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= 1.30D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 7.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 2.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049737 -0.000469774 -0.000254371 2 6 -0.000152110 -0.000580516 0.000126116 3 6 0.002913637 0.001018860 0.000111979 4 6 -0.002913422 0.001029471 0.000061736 5 6 0.000161757 -0.000602857 0.000124950 6 6 0.000040848 -0.000445211 -0.000195377 7 1 0.000002730 -0.000030358 -0.000043482 8 1 -0.000259775 -0.000139371 -0.000150017 9 1 0.000263746 -0.000146441 -0.000155503 10 1 -0.000009645 -0.000063265 -0.000008586 11 1 0.000001463 -0.000030103 -0.000028775 12 1 0.000002238 -0.000074301 -0.000014835 13 1 0.000247233 0.000073235 0.000025153 14 1 0.000513872 0.000192116 0.000190872 15 1 -0.000517311 0.000197934 0.000192281 16 1 -0.000245525 0.000070581 0.000017858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913637 RMS 0.000668513 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 = 0.000000199 at pt 74 Maximum DWI gradient std dev = 0.043722422 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 8.43053 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791398 1.165746 -0.217636 2 6 0 1.402308 -0.044665 0.447352 3 6 0 1.785113 -1.126311 -0.195679 4 6 0 -1.783457 -1.127397 -0.199964 5 6 0 -1.402188 -0.047282 0.446512 6 6 0 -0.793174 1.166714 -0.213829 7 1 0 1.144640 2.065067 0.273214 8 1 0 1.485069 -0.006871 1.519740 9 1 0 -1.484648 -0.013490 1.519059 10 1 0 -1.133854 1.218134 -1.240692 11 1 0 -1.143130 2.063045 0.284729 12 1 0 1.127309 1.209803 -1.246407 13 1 0 2.187321 -1.978858 0.317577 14 1 0 1.701345 -1.209980 -1.264100 15 1 0 -1.700026 -1.207512 -1.268703 16 1 0 -2.184031 -1.982241 0.310743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510137 0.000000 3 C 2.498295 1.315290 0.000000 4 C 3.447999 3.426431 3.568574 0.000000 5 C 2.593135 2.804497 3.425726 1.315274 0.000000 6 C 1.584577 2.593210 3.450486 2.498759 1.510210 7 H 1.083740 2.132530 3.288611 4.357692 3.313364 8 H 2.207869 1.076240 2.070225 3.859563 3.080536 9 H 3.096304 3.079617 3.856168 2.070053 1.076243 10 H 2.180822 3.297919 3.887010 2.647001 2.126014 11 H 2.190871 3.308798 4.356305 3.289964 2.132314 12 H 1.083119 2.125590 2.644649 3.876868 3.293112 13 H 3.481894 2.091456 1.073331 4.093887 4.078257 14 H 2.750848 2.091997 1.074961 3.644592 3.729608 15 H 3.597818 3.731157 3.647489 1.074980 2.092082 16 H 4.363736 4.078565 4.091844 1.073332 2.091359 6 7 8 9 10 6 C 0.000000 7 H 2.190747 0.000000 8 H 3.094018 2.441853 0.000000 9 H 2.207695 3.575708 2.969724 0.000000 10 H 1.083123 2.863693 3.997421 3.042397 0.000000 11 H 1.083715 2.287800 3.566123 2.439714 1.743808 12 H 2.180900 1.743853 3.043001 3.995819 2.261185 13 H 4.365817 4.176420 2.413936 4.334695 4.866124 14 H 3.601995 3.660490 3.040397 4.396375 3.732913 15 H 2.751743 4.602110 4.400203 3.040345 2.491003 16 H 3.482180 5.240436 4.338901 2.413535 3.708399 11 12 13 14 15 11 H 0.000000 12 H 2.868325 0.000000 13 H 5.237362 3.706377 0.000000 14 H 4.604628 2.487003 1.824568 0.000000 15 H 3.663308 3.719911 4.268808 3.401375 0.000000 16 H 4.177139 4.855804 4.371359 4.262941 1.824586 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): 4.8693866 2.7773086 2.0265157 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 222.1526146875 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000074 -0.000039 Rot= 1.000000 -0.000092 -0.000006 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=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) = -231.679924234 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-02 4.23D-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= 1.30D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 2.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000046974 -0.000440358 -0.000240680 2 6 -0.000128137 -0.000576382 0.000079307 3 6 0.002673447 0.000984372 0.000138143 4 6 -0.002674759 0.000997585 0.000081464 5 6 0.000140624 -0.000604448 0.000077705 6 6 0.000037019 -0.000413505 -0.000173642 7 1 0.000002512 -0.000029511 -0.000038849 8 1 -0.000234124 -0.000136423 -0.000163304 9 1 0.000239004 -0.000144975 -0.000171036 10 1 -0.000010282 -0.000054681 -0.000006676 11 1 0.000002236 -0.000029451 -0.000022207 12 1 0.000001886 -0.000067056 -0.000013946 13 1 0.000228059 0.000069245 0.000025134 14 1 0.000469135 0.000186184 0.000204310 15 1 -0.000473420 0.000193256 0.000207539 16 1 -0.000226224 0.000066148 0.000016737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674759 RMS 0.000619603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.048053016 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 8.72134 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790968 1.161800 -0.219745 2 6 0 1.400370 -0.047580 0.448396 3 6 0 1.809226 -1.119687 -0.194615 4 6 0 -1.807606 -1.120674 -0.199431 5 6 0 -1.400108 -0.050446 0.447526 6 6 0 -0.792846 1.163024 -0.215291 7 1 0 1.145048 2.061846 0.269401 8 1 0 1.461005 -0.016759 1.522493 9 1 0 -1.460025 -0.024338 1.521792 10 1 0 -1.134958 1.212778 -1.241751 11 1 0 -1.142973 2.059673 0.282800 12 1 0 1.127486 1.203003 -1.248426 13 1 0 2.210930 -1.971318 0.320556 14 1 0 1.749071 -1.195827 -1.265177 15 1 0 -1.748222 -1.192605 -1.270350 16 1 0 -2.207405 -1.974965 0.312810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.498533 1.315311 0.000000 4 C 3.458712 3.444172 3.616836 0.000000 5 C 2.591448 2.800479 3.443174 1.315293 0.000000 6 C 1.583821 2.591571 3.461500 2.499053 1.510166 7 H 1.083845 2.132348 3.283078 4.366510 3.312299 8 H 2.207564 1.076248 2.070306 3.855836 3.056576 9 H 3.083317 3.055254 3.851473 2.070115 1.076253 10 H 2.180892 3.297421 3.899373 2.642704 2.125957 11 H 2.190630 3.307042 4.364830 3.284644 2.132100 12 H 1.083110 2.125472 2.640110 3.887754 3.291826 13 H 3.482046 2.091440 1.073332 4.140365 4.092123 14 H 2.751235 2.091984 1.074951 3.713679 3.763320 15 H 3.618630 3.765475 3.717252 1.074974 2.092083 16 H 4.371859 4.092583 4.137911 1.073333 2.091328 6 7 8 9 10 6 C 0.000000 7 H 2.190489 0.000000 8 H 3.080848 2.447584 0.000000 9 H 2.207354 3.564695 2.921040 0.000000 10 H 1.083114 2.864076 3.986456 3.045209 0.000000 11 H 1.083818 2.288062 3.553746 2.445142 1.744005 12 H 2.180973 1.744053 3.045824 3.984431 2.262475 13 H 4.374232 4.171946 2.413989 4.325461 4.875883 14 H 3.623229 3.651330 3.040442 4.408841 3.757599 15 H 2.752251 4.618799 4.413811 3.040389 2.482494 16 H 3.482362 5.247540 4.330720 2.413537 3.705200 11 12 13 14 15 11 H 0.000000 12 H 2.869412 0.000000 13 H 5.243947 3.702954 0.000000 14 H 4.621519 2.478112 1.824623 0.000000 15 H 3.654575 3.742875 4.337311 3.497298 0.000000 16 H 4.172795 4.863994 4.418344 4.330219 1.824646 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): 4.9018551 2.7413284 2.0136960 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 221.9502463238 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= 0.000000 0.000086 -0.000021 Rot= 1.000000 -0.000102 -0.000008 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=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) = -231.680336145 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-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= 1.30D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.04D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043741 -0.000415635 -0.000226218 2 6 -0.000083930 -0.000563419 0.000035087 3 6 0.002449723 0.000945356 0.000161482 4 6 -0.002452674 0.000961820 0.000096935 5 6 0.000099651 -0.000598719 0.000032729 6 6 0.000032504 -0.000385776 -0.000148959 7 1 0.000002208 -0.000028623 -0.000035020 8 1 -0.000204158 -0.000130439 -0.000169055 9 1 0.000209988 -0.000140840 -0.000179601 10 1 -0.000010541 -0.000046469 -0.000004693 11 1 0.000003254 -0.000028839 -0.000015904 12 1 0.000000924 -0.000060590 -0.000013290 13 1 0.000212028 0.000066254 0.000025368 14 1 0.000422817 0.000177367 0.000209981 15 1 -0.000427974 0.000185984 0.000215519 16 1 -0.000210079 0.000062568 0.000015638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452674 RMS 0.000573252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051684305 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 9.01215 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790534 1.157734 -0.221896 2 6 0 1.398724 -0.050592 0.449166 3 6 0 1.833351 -1.112880 -0.193281 4 6 0 -1.831795 -1.113737 -0.198757 5 6 0 -1.398266 -0.053794 0.448250 6 6 0 -0.792538 1.159272 -0.216624 7 1 0 1.145455 2.058461 0.265621 8 1 0 1.437917 -0.026865 1.524432 9 1 0 -1.436181 -0.035707 1.523678 10 1 0 -1.136184 1.207871 -1.242620 11 1 0 -1.142673 2.056075 0.281409 12 1 0 1.127542 1.196281 -1.250512 13 1 0 2.234896 -1.963477 0.323721 14 1 0 1.796250 -1.181356 -1.265384 15 1 0 -1.796047 -1.177148 -1.271247 16 1 0 -2.231086 -1.967460 0.314829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510056 0.000000 3 C 2.498795 1.315331 0.000000 4 C 3.469398 3.462128 3.665150 0.000000 5 C 2.589930 2.796992 3.460719 1.315311 0.000000 6 C 1.583081 2.590111 3.472537 2.499389 1.510130 7 H 1.083952 2.132121 3.277377 4.375215 3.311419 8 H 2.207270 1.076242 2.070347 3.852491 3.033616 9 H 3.070763 3.031746 3.846829 2.070131 1.076249 10 H 2.180970 3.297215 3.912178 2.638823 2.125918 11 H 2.190347 3.305282 4.373137 3.279201 2.131833 12 H 1.083103 2.125355 2.635930 3.898723 3.290621 13 H 3.482217 2.091423 1.073333 4.187244 4.106369 14 H 2.751668 2.091969 1.074928 3.782192 3.796429 15 H 3.639122 3.799409 3.786644 1.074957 2.092086 16 H 4.380079 4.107061 4.184272 1.073335 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.190187 0.000000 8 H 3.068082 2.453310 0.000000 9 H 2.207012 3.554307 2.874111 0.000000 10 H 1.083107 2.864292 3.975820 3.047768 0.000000 11 H 1.083922 2.288184 3.541637 2.450497 1.744177 12 H 2.181055 1.744229 3.048398 3.973235 2.263769 13 H 4.382795 4.167283 2.413990 4.316596 4.886211 14 H 3.644210 3.641967 3.040448 4.420406 3.782604 15 H 2.752838 4.635036 4.426906 3.040394 2.474784 16 H 3.482573 5.254664 4.323266 2.413475 3.702322 11 12 13 14 15 11 H 0.000000 12 H 2.870523 0.000000 13 H 5.250387 3.699799 0.000000 14 H 4.637974 2.469929 1.824659 0.000000 15 H 3.645733 3.765762 4.405762 3.592305 0.000000 16 H 4.168285 4.872364 4.465992 4.397098 1.824689 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): 4.9363049 2.7055759 2.0006117 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 221.7490841997 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000001 0.000102 -0.000005 Rot= 1.000000 -0.000110 -0.000010 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680714549 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=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-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= 1.30D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.56D-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 -0.000040196 -0.000394488 -0.000212683 2 6 -0.000027573 -0.000542433 -0.000004564 3 6 0.002236798 0.000901819 0.000181798 4 6 -0.002241418 0.000922477 0.000107354 5 6 0.000047012 -0.000586939 -0.000008029 6 6 0.000027307 -0.000360539 -0.000122127 7 1 0.000001942 -0.000027635 -0.000032228 8 1 -0.000172255 -0.000122056 -0.000167933 9 1 0.000179099 -0.000134804 -0.000182033 10 1 -0.000010594 -0.000038652 -0.000002581 11 1 0.000004454 -0.000028217 -0.000009881 12 1 -0.000000585 -0.000055096 -0.000012924 13 1 0.000197766 0.000063980 0.000025889 14 1 0.000376063 0.000166260 0.000208474 15 1 -0.000382120 0.000176832 0.000216952 16 1 -0.000195699 0.000059491 0.000014515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241418 RMS 0.000528607 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 = 0.054716063 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 = 0.29081 NET REACTION COORDINATE UP TO THIS POINT = 9.30295 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790094 1.153503 -0.224108 2 6 0 1.397526 -0.053652 0.449677 3 6 0 1.857524 -1.105898 -0.191677 4 6 0 -1.856067 -1.106584 -0.197990 5 6 0 -1.396799 -0.057314 0.448695 6 6 0 -0.792259 1.155435 -0.217775 7 1 0 1.145870 2.054925 0.261738 8 1 0 1.416221 -0.037004 1.525610 9 1 0 -1.413464 -0.047533 1.524754 10 1 0 -1.137550 1.203456 -1.243240 11 1 0 -1.142181 2.052240 0.280631 12 1 0 1.127393 1.189519 -1.252714 13 1 0 2.259412 -1.955262 0.327086 14 1 0 1.842639 -1.166709 -1.264750 15 1 0 -1.843319 -1.161193 -1.271460 16 1 0 -2.255250 -1.959681 0.316723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510029 0.000000 3 C 2.499071 1.315353 0.000000 4 C 3.480064 3.480518 3.713597 0.000000 5 C 2.588676 2.794328 3.478537 1.315331 0.000000 6 C 1.582367 2.588928 3.483627 2.499762 1.510103 7 H 1.084059 2.131842 3.271519 4.383846 3.310841 8 H 2.207002 1.076224 2.070352 3.850022 3.012181 9 H 3.058868 3.009567 3.842608 2.070105 1.076233 10 H 2.181040 3.297408 3.925477 2.635356 2.125887 11 H 2.190017 3.303555 4.381226 3.273664 2.131500 12 H 1.083097 2.125226 2.632078 3.909676 3.289518 13 H 3.482404 2.091410 1.073335 4.234753 4.121271 14 H 2.752121 2.091956 1.074898 3.849937 3.828917 15 H 3.659184 3.833020 3.855546 1.074934 2.092095 16 H 4.388454 4.122305 4.231114 1.073336 2.091257 6 7 8 9 10 6 C 0.000000 7 H 2.189831 0.000000 8 H 3.055926 2.458989 0.000000 9 H 2.206680 3.544816 2.829704 0.000000 10 H 1.083102 2.864256 3.965730 3.050065 0.000000 11 H 1.084026 2.288131 3.529920 2.455704 1.744316 12 H 2.181130 1.744372 3.050716 3.962396 2.265006 13 H 4.391584 4.162433 2.413948 4.308580 4.897222 14 H 3.664859 3.632434 3.040423 4.431263 3.807843 15 H 2.753497 4.650738 4.439820 3.040367 2.467888 16 H 3.482812 5.261910 4.317151 2.413349 3.699753 11 12 13 14 15 11 H 0.000000 12 H 2.871655 0.000000 13 H 5.256717 3.696875 0.000000 14 H 4.653921 2.462424 1.824681 0.000000 15 H 3.636857 3.788315 4.474182 3.685968 0.000000 16 H 4.163620 4.880868 4.514676 4.463469 1.824718 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): 4.9728475 2.6698451 1.9871684 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 221.5457736937 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000002 0.000120 0.000008 Rot= 1.000000 -0.000115 -0.000013 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681060206 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 7.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-10 5.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.16D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.59D-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 -0.000036638 -0.000375891 -0.000201801 2 6 0.000033299 -0.000514342 -0.000038182 3 6 0.002031051 0.000853851 0.000199356 4 6 -0.002037296 0.000880091 0.000112065 5 6 -0.000009484 -0.000570771 -0.000043148 6 6 0.000021497 -0.000336241 -0.000093535 7 1 0.000001822 -0.000026521 -0.000030701 8 1 -0.000140559 -0.000111878 -0.000161030 9 1 0.000148530 -0.000127674 -0.000179728 10 1 -0.000010639 -0.000031153 -0.000000215 11 1 0.000005819 -0.000027580 -0.000004033 12 1 -0.000002595 -0.000050746 -0.000012896 13 1 0.000184186 0.000062239 0.000026671 14 1 0.000330083 0.000153439 0.000200833 15 1 -0.000337093 0.000166553 0.000213136 16 1 -0.000181982 0.000056624 0.000013207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037296 RMS 0.000485239 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 = 0.000000176 at pt 37 Maximum DWI gradient std dev = 0.057173509 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 9.59375 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789644 1.149064 -0.226429 2 6 0 1.396894 -0.056707 0.449956 3 6 0 1.881752 -1.098752 -0.189791 4 6 0 -1.880442 -1.099206 -0.197194 5 6 0 -1.395793 -0.061005 0.448877 6 6 0 -0.792020 1.151507 -0.218681 7 1 0 1.146325 2.051260 0.257552 8 1 0 1.396230 -0.046979 1.526108 9 1 0 -1.392081 -0.059806 1.525078 10 1 0 -1.139108 1.199610 -1.243532 11 1 0 -1.141438 2.048151 0.280594 12 1 0 1.126936 1.182550 -1.255119 13 1 0 2.284598 -1.946609 0.330696 14 1 0 1.888015 -1.152033 -1.263314 15 1 0 -1.889909 -1.144745 -1.271096 16 1 0 -2.279984 -1.951607 0.318396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510011 0.000000 3 C 2.499344 1.315378 0.000000 4 C 3.490692 3.499506 3.762201 0.000000 5 C 2.587748 2.792690 3.496729 1.315353 0.000000 6 C 1.581685 2.588089 3.494790 2.500167 1.510086 7 H 1.084167 2.131510 3.265509 4.392443 3.310685 8 H 2.206774 1.076197 2.070331 3.848836 2.992660 9 H 3.047797 2.989026 3.839032 2.070042 1.076209 10 H 2.181086 3.298112 3.939344 2.632291 2.125861 11 H 2.189637 3.301855 4.389071 3.268067 2.131092 12 H 1.083093 2.125069 2.628500 3.920452 3.288494 13 H 3.482595 2.091404 1.073337 4.283027 4.136997 14 H 2.752561 2.091944 1.074862 3.916717 3.860742 15 H 3.678708 3.866383 3.923870 1.074908 2.092116 16 H 4.397000 4.138525 4.278511 1.073338 2.091219 6 7 8 9 10 6 C 0.000000 7 H 2.189415 0.000000 8 H 3.044519 2.464609 0.000000 9 H 2.206365 3.536486 2.788341 0.000000 10 H 1.083100 2.863873 3.956366 3.052102 0.000000 11 H 1.084130 2.287882 3.518613 2.460700 1.744416 12 H 2.181184 1.744479 3.052784 3.952011 2.266138 13 H 4.400650 4.157400 2.413878 4.301690 4.909038 14 H 3.685125 3.622737 3.040374 4.441522 3.833287 15 H 2.754217 4.665826 4.452881 3.040315 2.461800 16 H 3.483074 5.269369 4.312856 2.413165 3.697484 11 12 13 14 15 11 H 0.000000 12 H 2.872839 0.000000 13 H 5.262922 3.694135 0.000000 14 H 4.669306 2.455522 1.824691 0.000000 15 H 3.628020 3.810238 4.542601 3.777939 0.000000 16 H 4.158820 4.889376 4.564601 4.529165 1.824738 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): 5.0115512 2.6340348 1.9733262 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 221.3381123069 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000003 0.000139 0.000019 Rot= 1.000000 -0.000119 -0.000017 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=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) = -231.681374000 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=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= 4.20D-02 4.12D-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= 1.30D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 5.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.21D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.62D-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 -0.000033466 -0.000359027 -0.000195420 2 6 0.000092167 -0.000480008 -0.000064958 3 6 0.001830588 0.000801629 0.000214989 4 6 -0.001838351 0.000835528 0.000110461 5 6 -0.000063002 -0.000552303 -0.000071908 6 6 0.000015140 -0.000311273 -0.000062962 7 1 0.000001936 -0.000025316 -0.000030710 8 1 -0.000110775 -0.000100398 -0.000149652 9 1 0.000120065 -0.000120276 -0.000174526 10 1 -0.000010893 -0.000023769 0.000002644 11 1 0.000007397 -0.000026994 0.000001876 12 1 -0.000005125 -0.000047722 -0.000013240 13 1 0.000170526 0.000060925 0.000027692 14 1 0.000285974 0.000139392 0.000188381 15 1 -0.000294031 0.000155923 0.000205853 16 1 -0.000168150 0.000053690 0.000011481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838351 RMS 0.000443016 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 = 0.000000210 at pt 37 Maximum DWI gradient std dev = 0.059325233 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 = 0.29080 NET REACTION COORDINATE UP TO THIS POINT = 9.88455 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789173 1.144367 -0.228945 2 6 0 1.396904 -0.059692 0.450038 3 6 0 1.906006 -1.091463 -0.187588 4 6 0 -1.904910 -1.091594 -0.196455 5 6 0 -1.395278 -0.064889 0.448817 6 6 0 -0.791837 1.147502 -0.219247 7 1 0 1.146887 2.047505 0.252757 8 1 0 1.378164 -0.056568 1.526031 9 1 0 -1.372081 -0.072606 1.524717 10 1 0 -1.140966 1.196483 -1.243364 11 1 0 -1.140362 2.043786 0.281520 12 1 0 1.126025 1.175128 -1.257862 13 1 0 2.310497 -1.937463 0.334647 14 1 0 1.932174 -1.137498 -1.261106 15 1 0 -1.935759 -1.127743 -1.270286 16 1 0 -2.305278 -1.943257 0.319720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510004 0.000000 3 C 2.499592 1.315409 0.000000 4 C 3.501237 3.519198 3.810927 0.000000 5 C 2.587178 2.792188 3.515301 1.315380 0.000000 6 C 1.581043 2.587634 3.506041 2.500600 1.510080 7 H 1.084276 2.131128 3.259338 4.401046 3.311080 8 H 2.206603 1.076161 2.070293 3.849262 2.975306 9 H 3.037659 2.970250 3.836133 2.069946 1.076178 10 H 2.181100 3.299450 3.953909 2.629624 2.125843 11 H 2.189209 3.300112 4.396613 3.262453 2.130606 12 H 1.083091 2.124872 2.625127 3.930799 3.287456 13 H 3.482777 2.091409 1.073340 4.332115 4.153594 14 H 2.752946 2.091935 1.074823 3.982312 3.891820 15 H 3.697585 3.899602 3.991581 1.074882 2.092151 16 H 4.405687 4.155834 4.326411 1.073341 2.091180 6 7 8 9 10 6 C 0.000000 7 H 2.188937 0.000000 8 H 3.033922 2.470190 0.000000 9 H 2.206072 3.529582 2.750292 0.000000 10 H 1.083100 2.863021 3.947873 3.053894 0.000000 11 H 1.084234 2.287433 3.507601 2.465430 1.744476 12 H 2.181210 1.744547 3.054621 3.942096 2.267138 13 H 4.410021 4.152188 2.413796 4.295968 4.921822 14 H 3.704987 3.612852 3.040308 4.451169 3.859011 15 H 2.754992 4.680232 4.466419 3.040245 2.456511 16 H 3.483357 5.277131 4.310746 2.412926 3.695513 11 12 13 14 15 11 H 0.000000 12 H 2.874156 0.000000 13 H 5.268928 3.691516 0.000000 14 H 4.684094 2.449107 1.824692 0.000000 15 H 3.619304 3.831174 4.611090 3.867957 0.000000 16 H 4.153914 4.897646 4.615803 4.593937 1.824753 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): 5.0524360 2.5981476 1.9590981 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 221.1251136114 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000005 0.000159 0.000028 Rot= 1.000000 -0.000122 -0.000023 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=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) = -231.681657030 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=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= 4.21D-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= 1.30D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.25D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.63D-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 -0.000031167 -0.000343450 -0.000195744 2 6 0.000144295 -0.000439877 -0.000084739 3 6 0.001634879 0.000745276 0.000230203 4 6 -0.001644005 0.000790040 0.000101741 5 6 -0.000108277 -0.000534048 -0.000094325 6 6 0.000008224 -0.000283948 -0.000029297 7 1 0.000002334 -0.000024157 -0.000032690 8 1 -0.000084011 -0.000087896 -0.000135006 9 1 0.000094930 -0.000113429 -0.000168578 10 1 -0.000011572 -0.000016139 0.000006450 11 1 0.000009357 -0.000026662 0.000008223 12 1 -0.000008329 -0.000046275 -0.000013943 13 1 0.000156357 0.000060031 0.000028999 14 1 0.000244560 0.000124425 0.000172430 15 1 -0.000253818 0.000145715 0.000197236 16 1 -0.000153758 0.000050392 0.000009041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644005 RMS 0.000402027 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 = 0.061491154 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 10.17534 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788657 1.139354 -0.231806 2 6 0 1.397604 -0.062518 0.449960 3 6 0 1.930221 -1.084063 -0.184991 4 6 0 -1.929435 -1.083732 -0.195894 5 6 0 -1.395223 -0.069019 0.448531 6 6 0 -0.791730 1.143464 -0.219327 7 1 0 1.147673 2.043715 0.246873 8 1 0 1.362188 -0.065473 1.525494 9 1 0 -1.353344 -0.086133 1.523723 10 1 0 -1.143322 1.194363 -1.242511 11 1 0 -1.138823 2.039103 0.283810 12 1 0 1.124434 1.166882 -1.261167 13 1 0 2.337090 -1.927768 0.339114 14 1 0 1.974892 -1.123333 -1.258126 15 1 0 -1.980893 -1.110037 -1.269200 16 1 0 -2.331020 -1.934694 0.320495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510006 0.000000 3 C 2.499789 1.315446 0.000000 4 C 3.511613 3.539659 3.859672 0.000000 5 C 2.586959 2.792834 3.534154 1.315411 0.000000 6 C 1.580442 2.587571 3.517396 2.501064 1.510084 7 H 1.084387 2.130711 3.252981 4.409712 3.312194 8 H 2.206501 1.076121 2.070252 3.851597 2.960266 9 H 3.028510 2.953174 3.833714 2.069823 1.076144 10 H 2.181076 3.301592 3.969413 2.627375 2.125844 11 H 2.188741 3.298162 4.403745 3.256882 2.130036 12 H 1.083092 2.124618 2.621870 3.940328 3.286212 13 H 3.482934 2.091430 1.073343 4.381993 4.170980 14 H 2.753223 2.091924 1.074782 4.046439 3.921980 15 H 3.715690 3.932817 4.058695 1.074861 2.092206 16 H 4.414431 4.174259 4.374617 1.073343 2.091137 6 7 8 9 10 6 C 0.000000 7 H 2.188396 0.000000 8 H 3.024118 2.475795 0.000000 9 H 2.205798 3.524441 2.715610 0.000000 10 H 1.083104 2.861524 3.940382 3.055460 0.000000 11 H 1.084338 2.286798 3.496580 2.469824 1.744495 12 H 2.181207 1.744581 3.056257 3.932562 2.267999 13 H 4.419710 4.146794 2.413726 4.291179 4.935839 14 H 3.724469 3.602708 3.040232 4.460002 3.885256 15 H 2.755832 4.693885 4.480805 3.040167 2.452039 16 H 3.483659 5.285307 4.311125 2.412631 3.693862 11 12 13 14 15 11 H 0.000000 12 H 2.875771 0.000000 13 H 5.274570 3.688942 0.000000 14 H 4.698274 2.443025 1.824686 0.000000 15 H 3.610817 3.850647 4.679780 3.955823 0.000000 16 H 4.148945 4.905262 4.668153 4.657384 1.824767 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): 5.0954622 2.5622846 1.9445466 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 220.9069929551 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000008 0.000177 0.000034 Rot= 1.000000 -0.000124 -0.000032 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=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) = -231.681910677 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=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= 4.22D-02 4.08D-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= 1.30D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.63D-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 -0.000030330 -0.000329265 -0.000205866 2 6 0.000187161 -0.000393329 -0.000097827 3 6 0.001444455 0.000684528 0.000247354 4 6 -0.001454739 0.000745288 0.000084445 5 6 -0.000141899 -0.000518954 -0.000111037 6 6 0.000000546 -0.000252333 0.000009880 7 1 0.000002981 -0.000023427 -0.000037461 8 1 -0.000060733 -0.000074280 -0.000117808 9 1 0.000073760 -0.000107953 -0.000164265 10 1 -0.000012854 -0.000007694 0.000012122 11 1 0.000012102 -0.000027079 0.000015528 12 1 -0.000012630 -0.000046848 -0.000014828 13 1 0.000141546 0.000059714 0.000030758 14 1 0.000206310 0.000108532 0.000153871 15 1 -0.000216998 0.000136705 0.000189649 16 1 -0.000138679 0.000046393 0.000005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454739 RMS 0.000362588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.064096108 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 = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 10.46612 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788052 1.133946 -0.235271 2 6 0 1.399027 -0.065045 0.449767 3 6 0 1.954266 -1.076617 -0.181849 4 6 0 -1.953936 -1.075598 -0.195699 5 6 0 -1.395526 -0.073501 0.448024 6 6 0 -0.791734 1.139493 -0.218665 7 1 0 1.148881 2.039986 0.239110 8 1 0 1.348496 -0.073224 1.524625 9 1 0 -1.335572 -0.100780 1.522116 10 1 0 -1.146525 1.193790 -1.240580 11 1 0 -1.136597 2.034025 0.288185 12 1 0 1.121786 1.157217 -1.265408 13 1 0 2.364296 -1.917451 0.344409 14 1 0 2.015832 -1.109913 -1.254306 15 1 0 -2.025403 -1.091344 -1.268052 16 1 0 -2.356970 -1.926059 0.320392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510016 0.000000 3 C 2.499899 1.315488 0.000000 4 C 3.521668 3.560927 3.908226 0.000000 5 C 2.587051 2.794566 3.553040 1.315446 0.000000 6 C 1.579882 2.587884 3.528882 2.501573 1.510097 7 H 1.084502 2.130283 3.246392 4.418529 3.314284 8 H 2.206489 1.076076 2.070220 3.856206 2.947665 9 H 3.020387 2.937557 3.831291 2.069670 1.076110 10 H 2.181012 3.304811 3.986297 2.625607 2.125891 11 H 2.188246 3.295693 4.410268 3.251452 2.129379 12 H 1.083098 2.124291 2.618613 3.948392 3.284414 13 H 3.483045 2.091472 1.073348 4.432557 4.188932 14 H 2.753322 2.091904 1.074738 4.108635 3.950879 15 H 3.732837 3.966221 4.125265 1.074847 2.092287 16 H 4.423070 4.193760 4.422731 1.073346 2.091085 6 7 8 9 10 6 C 0.000000 7 H 2.187792 0.000000 8 H 3.015017 2.481542 0.000000 9 H 2.205528 3.521576 2.684211 0.000000 10 H 1.083114 2.859094 3.934058 3.056819 0.000000 11 H 1.084442 2.286014 3.484964 2.473776 1.744481 12 H 2.181179 1.744588 3.057722 3.923194 2.268741 13 H 4.429727 4.141211 2.413697 4.286761 4.951553 14 H 3.743635 3.592180 3.040151 4.467525 3.912510 15 H 2.756770 4.706680 4.496533 3.040086 2.448473 16 H 3.483986 5.294064 4.314354 2.412268 3.692597 11 12 13 14 15 11 H 0.000000 12 H 2.877974 0.000000 13 H 5.279544 3.686316 0.000000 14 H 4.711840 2.437072 1.824674 0.000000 15 H 3.602745 3.867923 4.748888 4.041300 0.000000 16 H 4.143985 4.911526 4.721335 4.718809 1.824785 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): 5.1404878 2.5266583 1.9297882 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 220.6851996000 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000012 0.000192 0.000039 Rot= 1.000000 -0.000125 -0.000047 0.000011 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) = -231.682136762 A.U. after 10 cycles NFock= 10 Conv=0.46D-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= 4.22D-02 4.06D-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= 1.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.62D-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 -0.000031735 -0.000317251 -0.000230862 2 6 0.000220439 -0.000337589 -0.000104568 3 6 0.001260880 0.000618102 0.000269995 4 6 -0.001272054 0.000703334 0.000055612 5 6 -0.000162021 -0.000510489 -0.000123011 6 6 -0.000008446 -0.000213708 0.000059006 7 1 0.000003576 -0.000024157 -0.000046714 8 1 -0.000040857 -0.000058859 -0.000097887 9 1 0.000056712 -0.000104731 -0.000164329 10 1 -0.000014759 0.000002427 0.000021700 11 1 0.000016550 -0.000029488 0.000024374 12 1 -0.000019012 -0.000050290 -0.000015143 13 1 0.000126176 0.000060459 0.000033265 14 1 0.000171390 0.000091201 0.000132727 15 1 -0.000183820 0.000129720 0.000185696 16 1 -0.000123020 0.000041317 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272054 RMS 0.000325400 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 = 0.000000167 at pt 47 Maximum DWI gradient std dev = 0.067691415 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 10.75685 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787273 1.128021 -0.239783 2 6 0 1.401228 -0.067024 0.449515 3 6 0 1.977864 -1.069258 -0.177897 4 6 0 -1.978227 -1.067179 -0.196186 5 6 0 -1.396004 -0.078514 0.447283 6 6 0 -0.791900 1.135777 -0.216809 7 1 0 1.150850 2.036479 0.228119 8 1 0 1.337482 -0.078983 1.523586 9 1 0 -1.318293 -0.117214 1.519855 10 1 0 -1.151178 1.195754 -1.236862 11 1 0 -1.133287 2.028415 0.295931 12 1 0 1.117416 1.145145 -1.271212 13 1 0 2.391933 -1.906417 0.351063 14 1 0 2.054328 -1.097930 -1.249480 15 1 0 -2.069371 -1.071205 -1.267152 16 1 0 -2.382664 -1.917626 0.318836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510034 0.000000 3 C 2.499874 1.315533 0.000000 4 C 3.531118 3.583009 3.956133 0.000000 5 C 2.587371 2.797256 3.571471 1.315482 0.000000 6 C 1.579359 2.588537 3.540520 2.502161 1.510120 7 H 1.084626 2.129889 3.239506 4.427623 3.317784 8 H 2.206594 1.076028 2.070212 3.863687 2.937750 9 H 3.013361 2.923002 3.827976 2.069479 1.076080 10 H 2.180906 3.309569 4.005320 2.624477 2.126039 11 H 2.187750 3.292145 4.415807 3.246352 2.128633 12 H 1.083113 2.123865 2.615203 3.953868 3.281440 13 H 3.483080 2.091544 1.073354 4.483537 4.207013 14 H 2.753139 2.091863 1.074690 4.167958 3.977814 15 H 3.748667 4.000048 4.191251 1.074846 2.092402 16 H 4.431312 4.214220 4.469975 1.073349 2.091012 6 7 8 9 10 6 C 0.000000 7 H 2.187122 0.000000 8 H 3.006473 2.487618 0.000000 9 H 2.205239 3.521880 2.656053 0.000000 10 H 1.083137 2.855227 3.929180 3.057990 0.000000 11 H 1.084551 2.285157 3.471737 2.477083 1.744448 12 H 2.181133 1.744587 3.059054 3.913603 2.269419 13 H 4.440069 4.135436 2.413751 4.281717 4.969770 14 H 3.762561 3.581074 3.040068 4.472761 3.941626 15 H 2.757884 4.718406 4.514352 3.040005 2.446038 16 H 3.484353 5.303668 4.321056 2.411808 3.691868 11 12 13 14 15 11 H 0.000000 12 H 2.881279 0.000000 13 H 5.283287 3.683504 0.000000 14 H 4.724745 2.430980 1.824655 0.000000 15 H 3.595432 3.881732 4.818655 4.123823 0.000000 16 H 4.139168 4.915220 4.774720 4.776862 1.824812 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): 5.1871147 2.4916752 1.9150322 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 220.4628935835 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000018 0.000203 0.000044 Rot= 1.000000 -0.000125 -0.000071 0.000018 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=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) = -231.682338069 A.U. after 10 cycles NFock= 10 Conv=0.56D-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= 4.23D-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= 1.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 5.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036504 -0.000308651 -0.000279845 2 6 0.000245496 -0.000265848 -0.000104651 3 6 0.001087445 0.000542651 0.000303393 4 6 -0.001099271 0.000666451 0.000009326 5 6 -0.000167245 -0.000512584 -0.000131054 6 6 -0.000019953 -0.000163225 0.000125569 7 1 0.000002966 -0.000029247 -0.000064072 8 1 -0.000023946 -0.000039954 -0.000074114 9 1 0.000043770 -0.000104773 -0.000172288 10 1 -0.000016705 0.000015476 0.000040064 11 1 0.000024869 -0.000037160 0.000034952 12 1 -0.000029717 -0.000058219 -0.000012201 13 1 0.000110436 0.000063387 0.000036843 14 1 0.000139849 0.000071131 0.000107992 15 1 -0.000154474 0.000125719 0.000188399 16 1 -0.000107016 0.000034844 -0.000008315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099271 RMS 0.000292116 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 = 0.000000167 at pt 13 Maximum DWI gradient std dev = 0.073095088 at pt 95 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.04744 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786177 1.121424 -0.246042 2 6 0 1.404300 -0.068007 0.449278 3 6 0 2.000374 -1.062275 -0.172715 4 6 0 -2.001820 -1.058524 -0.197867 5 6 0 -1.396358 -0.084321 0.446270 6 6 0 -0.792305 1.132663 -0.213000 7 1 0 1.154091 2.033472 0.211719 8 1 0 1.329970 -0.081256 1.522606 9 1 0 -1.300906 -0.136419 1.516818 10 1 0 -1.158237 1.201927 -1.230149 11 1 0 -1.128206 2.022060 0.309174 12 1 0 1.110216 1.129112 -1.279558 13 1 0 2.419528 -1.894578 0.359913 14 1 0 2.088928 -1.088675 -1.243368 15 1 0 -2.112583 -1.049025 -1.266964 16 1 0 -2.407175 -1.909925 0.314863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510064 0.000000 3 C 2.499639 1.315579 0.000000 4 C 3.539410 3.605770 4.002275 0.000000 5 C 2.587773 2.800707 3.588498 1.315511 0.000000 6 C 1.578867 2.589458 3.552243 2.502890 1.510154 7 H 1.084775 2.129613 3.232279 4.437113 3.323378 8 H 2.206868 1.075980 2.070254 3.875036 2.931104 9 H 3.007617 2.909031 3.822327 2.069228 1.076057 10 H 2.180755 3.316596 4.027605 2.624286 2.126385 11 H 2.187297 3.286578 4.419654 3.241957 2.127801 12 H 1.083151 2.123312 2.611448 3.954817 3.276249 13 H 3.483000 2.091658 1.073364 4.534140 4.224390 14 H 2.752519 2.091777 1.074634 4.222346 4.001352 15 H 3.762438 4.034396 4.256051 1.074861 2.092559 16 H 4.438602 4.235336 4.514723 1.073354 2.090897 6 7 8 9 10 6 C 0.000000 7 H 2.186389 0.000000 8 H 2.998329 2.494279 0.000000 9 H 2.204885 3.526857 2.631461 0.000000 10 H 1.083188 2.849089 3.926244 3.058979 0.000000 11 H 1.084675 2.284405 3.455283 2.479367 1.744430 12 H 2.181088 1.744619 3.060295 3.903178 2.270159 13 H 4.450650 4.129512 2.413945 4.274481 4.991698 14 H 3.781205 3.569174 3.039988 4.473969 3.973804 15 H 2.759301 4.728578 4.535355 3.039920 2.445183 16 H 3.484794 5.314473 4.332311 2.411193 3.691955 11 12 13 14 15 11 H 0.000000 12 H 2.886513 0.000000 13 H 5.284793 3.680335 0.000000 14 H 4.736772 2.424411 1.824633 0.000000 15 H 3.589537 3.889843 4.888939 4.201765 0.000000 16 H 4.134767 4.914261 4.826937 4.828817 1.824858 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): 5.2342301 2.4582068 1.9007114 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 220.2467687831 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= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000029 0.000205 0.000047 Rot= 1.000000 -0.000122 -0.000110 0.000029 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=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) = -231.682519845 A.U. after 10 cycles NFock= 10 Conv=0.63D-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= 4.24D-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= 1.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 5.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046288 -0.000303912 -0.000368745 2 6 0.000264677 -0.000165061 -0.000096028 3 6 0.000931138 0.000451973 0.000354420 4 6 -0.000944499 0.000635782 -0.000065062 5 6 -0.000154380 -0.000528008 -0.000134911 6 6 -0.000036218 -0.000091552 0.000220721 7 1 -0.000002429 -0.000046437 -0.000096965 8 1 -0.000009336 -0.000014454 -0.000046155 9 1 0.000035322 -0.000109008 -0.000192241 10 1 -0.000016213 0.000032853 0.000078667 11 1 0.000042050 -0.000058368 0.000045431 12 1 -0.000049652 -0.000073357 0.000002206 13 1 0.000094611 0.000070620 0.000041391 14 1 0.000111813 0.000046041 0.000079304 15 1 -0.000129750 0.000125630 0.000200506 16 1 -0.000090846 0.000027260 -0.000022538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944499 RMS 0.000266898 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 = 0.000000182 at pt 11 Maximum DWI gradient std dev = 0.081941226 at pt 190 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 = 0.29019 NET REACTION COORDINATE UP TO THIS POINT = 11.33763 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784553 1.114079 -0.254830 2 6 0 1.408309 -0.067346 0.449158 3 6 0 2.020467 -1.056212 -0.165873 4 6 0 -2.023572 -1.049892 -0.201384 5 6 0 -1.396182 -0.091129 0.444938 6 6 0 -0.793003 1.130669 -0.206294 7 1 0 1.159109 2.031337 0.187328 8 1 0 1.327257 -0.077914 1.521999 9 1 0 -1.283000 -0.159258 1.512839 10 1 0 -1.168737 1.214389 -1.218884 11 1 0 -1.120453 2.014739 0.330422 12 1 0 1.098787 1.107377 -1.291467 13 1 0 2.445889 -1.882057 0.371848 14 1 0 2.116943 -1.084142 -1.235749 15 1 0 -2.153840 -1.024511 -1.268050 16 1 0 -2.428771 -1.903832 0.307255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510111 0.000000 3 C 2.499111 1.315620 0.000000 4 C 3.545588 3.628555 4.044201 0.000000 5 C 2.588013 2.804595 3.602495 1.315514 0.000000 6 C 1.578390 2.590488 3.563663 2.503831 1.510205 7 H 1.084970 2.129584 3.224848 4.446856 3.331777 8 H 2.207373 1.075950 2.070391 3.891382 2.928712 9 H 3.003467 2.895342 3.812544 2.068873 1.076041 10 H 2.180552 3.326616 4.054070 2.625455 2.127067 11 H 2.186952 3.277776 4.420682 3.238889 2.126928 12 H 1.083237 2.122629 2.607215 3.948571 3.267475 13 H 3.482756 2.091823 1.073381 4.582268 4.239608 14 H 2.751297 2.091637 1.074580 4.267898 4.019059 15 H 3.772842 4.068645 4.317481 1.074890 2.092744 16 H 4.444005 4.256289 4.553903 1.073366 2.090715 6 7 8 9 10 6 C 0.000000 7 H 2.185607 0.000000 8 H 2.990513 2.501711 0.000000 9 H 2.204411 3.538302 2.611540 0.000000 10 H 1.083293 2.839666 3.925872 3.059783 0.000000 11 H 1.084835 2.284109 3.433706 2.480080 1.744489 12 H 2.181058 1.744756 3.061487 3.891196 2.271208 13 H 4.461074 4.123652 2.414356 4.263156 5.018359 14 H 3.799072 3.556516 3.039946 4.468753 4.009890 15 H 2.761160 4.736239 4.560532 3.039797 2.446532 16 H 3.485351 5.326615 4.349406 2.410345 3.693249 11 12 13 14 15 11 H 0.000000 12 H 2.894626 0.000000 13 H 5.282569 3.676685 0.000000 14 H 4.747282 2.417126 1.824621 0.000000 15 H 3.586091 3.889097 4.958039 4.271321 0.000000 16 H 4.131276 4.905809 4.875137 4.869935 1.824932 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): 5.2791816 2.4280366 1.8877068 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 220.0504519251 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= 8.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000045 0.000189 0.000050 Rot= 1.000000 -0.000112 -0.000167 0.000045 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=4722903. 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) = -231.682693009 A.U. after 10 cycles NFock= 10 Conv=0.56D-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=4698826. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 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= 1.28D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 6.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 5.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 3.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063619 -0.000301227 -0.000517422 2 6 0.000282359 -0.000020936 -0.000075077 3 6 0.000803278 0.000342332 0.000428038 4 6 -0.000825424 0.000607741 -0.000180218 5 6 -0.000116435 -0.000552939 -0.000132788 6 6 -0.000059710 0.000013510 0.000355865 7 1 -0.000019850 -0.000089795 -0.000155853 8 1 0.000004558 0.000021073 -0.000022064 9 1 0.000033150 -0.000117278 -0.000223479 10 1 -0.000007764 0.000054657 0.000156033 11 1 0.000076096 -0.000107419 0.000049750 12 1 -0.000086393 -0.000098447 0.000044349 13 1 0.000079704 0.000084272 0.000045657 14 1 0.000086813 0.000014069 0.000054941 15 1 -0.000112424 0.000129404 0.000218656 16 1 -0.000074339 0.000020981 -0.000046390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825424 RMS 0.000259039 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 = 0.000000223 at pt 13 Maximum DWI gradient std dev = 0.103577527 at pt 26 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 = 0.28951 NET REACTION COORDINATE UP TO THIS POINT = 11.62715 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782246 1.106206 -0.266229 2 6 0 1.413095 -0.064603 0.449214 3 6 0 2.036551 -1.051649 -0.157436 4 6 0 -2.041950 -1.041783 -0.206973 5 6 0 -1.395191 -0.098750 0.443304 6 6 0 -0.793896 1.130139 -0.196377 7 1 0 1.165715 2.030212 0.154293 8 1 0 1.330133 -0.067636 1.521975 9 1 0 -1.264898 -0.185256 1.507889 10 1 0 -1.182648 1.233767 -1.202360 11 1 0 -1.109558 2.006438 0.360166 12 1 0 1.082575 1.079715 -1.306806 13 1 0 2.469239 -1.869396 0.386865 14 1 0 2.135716 -1.085834 -1.226862 15 1 0 -2.190888 -0.998499 -1.270635 16 1 0 -2.445555 -1.900122 0.295542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510173 0.000000 3 C 2.498290 1.315667 0.000000 4 C 3.548726 3.650041 4.078814 0.000000 5 C 2.587777 2.808500 3.611891 1.315473 0.000000 6 C 1.577871 2.591333 3.573954 2.504995 1.510270 7 H 1.085207 2.129889 3.217670 4.456095 3.342790 8 H 2.208112 1.075968 2.070683 3.912693 2.931193 9 H 3.001028 2.882186 3.797829 2.068382 1.076012 10 H 2.180235 3.339363 4.083900 2.628179 2.128141 11 H 2.186713 3.265107 4.417897 3.237693 2.126103 12 H 1.083374 2.121865 2.602659 3.933579 3.254379 13 H 3.482339 2.092033 1.073402 4.624761 4.251140 14 H 2.749498 2.091489 1.074558 4.300583 4.028784 15 H 3.778643 4.101065 4.371874 1.074910 2.092909 16 H 4.446605 4.275736 4.584143 1.073389 2.090464 6 7 8 9 10 6 C 0.000000 7 H 2.184760 0.000000 8 H 2.983102 2.509692 0.000000 9 H 2.203777 3.556459 2.597733 0.000000 10 H 1.083452 2.826596 3.928068 3.060366 0.000000 11 H 1.085027 2.284691 3.406417 2.478896 1.744664 12 H 2.180994 1.745041 3.062630 3.877278 2.272856 13 H 4.470507 4.118278 2.415031 4.246975 5.048914 14 H 3.815110 3.543761 3.040033 4.455792 4.048789 15 H 2.763461 4.740285 4.589419 3.039575 2.450351 16 H 3.486036 5.339359 4.372409 2.409253 3.695931 11 12 13 14 15 11 H 0.000000 12 H 2.905694 0.000000 13 H 5.275471 3.672684 0.000000 14 H 4.755272 2.409378 1.824643 0.000000 15 H 3.585867 3.877608 5.022206 4.327707 0.000000 16 H 4.129199 4.888215 4.915738 4.895797 1.825018 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): 5.3183264 2.4033376 1.8771336 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 219.8920995924 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000062 0.000145 0.000051 Rot= 1.000000 -0.000091 -0.000227 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=4722903. 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) = -231.682876502 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=4698826. 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 4.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 5.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.62D-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 -0.000093616 -0.000306079 -0.000725385 2 6 0.000310813 0.000155548 -0.000044506 3 6 0.000707582 0.000231811 0.000522489 4 6 -0.000760158 0.000578735 -0.000333181 5 6 -0.000050989 -0.000579497 -0.000126866 6 6 -0.000086915 0.000144318 0.000533897 7 1 -0.000050616 -0.000159828 -0.000238717 8 1 0.000021730 0.000064624 -0.000022341 9 1 0.000039741 -0.000128573 -0.000250053 10 1 0.000009239 0.000078607 0.000270093 11 1 0.000126619 -0.000183946 0.000046229 12 1 -0.000139710 -0.000132061 0.000115918 13 1 0.000068795 0.000101864 0.000049324 14 1 0.000061762 -0.000021433 0.000057603 15 1 -0.000106781 0.000135949 0.000225420 16 1 -0.000057496 0.000019963 -0.000079925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760158 RMS 0.000279097 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 = 0.000000339 at pt 11 Maximum DWI gradient std dev = 0.132265342 at pt 27 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 = 0.28938 NET REACTION COORDINATE UP TO THIS POINT = 11.91653 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779259 1.098166 -0.279315 2 6 0 1.418308 -0.060035 0.449378 3 6 0 2.048361 -1.048615 -0.148041 4 6 0 -2.056517 -1.034487 -0.214126 5 6 0 -1.393486 -0.106648 0.441462 6 6 0 -0.794735 1.130814 -0.184071 7 1 0 1.172842 2.029669 0.115083 8 1 0 1.337709 -0.051453 1.522358 9 1 0 -1.247349 -0.212671 1.502163 10 1 0 -1.198477 1.258062 -1.181565 11 1 0 -1.095945 1.997315 0.395665 12 1 0 1.062574 1.048057 -1.323922 13 1 0 2.488853 -1.857110 0.403795 14 1 0 2.145545 -1.093109 -1.217287 15 1 0 -2.222591 -0.972412 -1.274309 16 1 0 -2.457339 -1.898634 0.280660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510233 0.000000 3 C 2.497303 1.315738 0.000000 4 C 3.548814 3.669360 4.105435 0.000000 5 C 2.586873 2.812191 3.616784 1.315405 0.000000 6 C 1.577211 2.591706 3.582514 2.506296 1.510332 7 H 1.085429 2.130462 3.211168 4.463876 3.355057 8 H 2.208962 1.076038 2.071133 3.937322 2.937824 9 H 2.999849 2.870084 3.779376 2.067796 1.075957 10 H 2.179693 3.353344 4.114716 2.632100 2.129478 11 H 2.186426 3.249161 4.411346 3.238266 2.125391 12 H 1.083505 2.121086 2.598174 3.911185 3.237615 13 H 3.481811 2.092277 1.073416 4.660357 4.258884 14 H 2.747401 2.091384 1.074574 4.320543 4.031040 15 H 3.780001 4.130336 4.417615 1.074906 2.093043 16 H 4.446341 4.292966 4.605177 1.073416 2.090181 6 7 8 9 10 6 C 0.000000 7 H 2.183757 0.000000 8 H 2.976067 2.517673 0.000000 9 H 2.202997 3.579023 2.590159 0.000000 10 H 1.083602 2.810663 3.931701 3.060693 0.000000 11 H 1.085195 2.286300 3.374843 2.476146 1.744897 12 H 2.180758 1.745410 3.063647 3.861597 2.275240 13 H 4.478306 4.113672 2.415929 4.227268 5.080755 14 H 3.828656 3.531728 3.040279 4.436474 4.088002 15 H 2.766035 4.740450 4.620092 3.039260 2.456099 16 H 3.486801 5.351373 4.399578 2.408032 3.699671 11 12 13 14 15 11 H 0.000000 12 H 2.918437 0.000000 13 H 5.263786 3.668689 0.000000 14 H 4.760209 2.401830 1.824682 0.000000 15 H 3.588513 3.857080 5.079019 4.370175 0.000000 16 H 4.128564 4.862866 4.947899 4.907062 1.825082 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): 5.3504412 2.3845134 1.8693208 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 219.7792551015 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000074 0.000086 0.000052 Rot= 1.000000 -0.000064 -0.000268 0.000076 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) = -231.683091329 A.U. after 10 cycles NFock= 10 Conv=0.82D-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= 4.27D-02 4.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.47D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143008 -0.000340530 -0.000956864 2 6 0.000363651 0.000327562 -0.000019313 3 6 0.000631982 0.000151881 0.000634585 4 6 -0.000739822 0.000563724 -0.000498237 5 6 0.000024746 -0.000616158 -0.000127975 6 6 -0.000105101 0.000260784 0.000746790 7 1 -0.000079480 -0.000224456 -0.000321692 8 1 0.000044887 0.000108350 -0.000049109 9 1 0.000053076 -0.000144092 -0.000258057 10 1 0.000021806 0.000103613 0.000376939 11 1 0.000176042 -0.000254839 0.000050004 12 1 -0.000193519 -0.000168675 0.000179608 13 1 0.000064800 0.000117449 0.000056368 14 1 0.000034109 -0.000053813 0.000091880 15 1 -0.000111823 0.000146272 0.000210695 16 1 -0.000042345 0.000022925 -0.000115622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956864 RMS 0.000323003 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 = 0.000000506 at pt 11 Maximum DWI gradient std dev = 0.138236744 at pt 26 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 = 0.29001 NET REACTION COORDINATE UP TO THIS POINT = 12.20653 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775686 1.090110 -0.293133 2 6 0 1.423719 -0.054217 0.449514 3 6 0 2.056952 -1.046664 -0.138244 4 6 0 -2.068114 -1.027856 -0.222176 5 6 0 -1.391362 -0.114455 0.439503 6 6 0 -0.795324 1.132142 -0.170406 7 1 0 1.179516 2.029112 0.072558 8 1 0 1.348418 -0.031364 1.522759 9 1 0 -1.230704 -0.240215 1.495873 10 1 0 -1.214747 1.284792 -1.157934 11 1 0 -1.080317 1.987466 0.433830 12 1 0 1.040121 1.014417 -1.341237 13 1 0 2.505474 -1.845234 0.421529 14 1 0 2.148935 -1.104164 -1.207356 15 1 0 -2.249763 -0.946910 -1.278510 16 1 0 -2.465478 -1.898576 0.263846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510283 0.000000 3 C 2.496284 1.315825 0.000000 4 C 3.546549 3.686738 4.125962 0.000000 5 C 2.585311 2.815743 3.618518 1.315337 0.000000 6 C 1.576357 2.591505 3.589388 2.507641 1.510383 7 H 1.085603 2.131195 3.205422 4.469790 3.367335 8 H 2.209793 1.076126 2.071662 3.963645 2.947328 9 H 2.999318 2.859270 3.758906 2.067202 1.075892 10 H 2.178901 3.367245 4.144812 2.636705 2.130937 11 H 2.185971 3.230931 4.401780 3.240101 2.124819 12 H 1.083595 2.120357 2.594069 3.883851 3.218307 13 H 3.481257 2.092539 1.073421 4.690433 4.263947 14 H 2.745261 2.091302 1.074601 4.331271 4.028073 15 H 3.778064 4.156614 4.456226 1.074891 2.093180 16 H 4.443829 4.308363 4.619503 1.073438 2.089896 6 7 8 9 10 6 C 0.000000 7 H 2.182562 0.000000 8 H 2.969205 2.525306 0.000000 9 H 2.202136 3.603447 2.587704 0.000000 10 H 1.083712 2.792959 3.935505 3.060816 0.000000 11 H 1.085311 2.288907 3.340688 2.472472 1.745147 12 H 2.180266 1.745810 3.064503 3.844469 2.278406 13 H 4.484464 4.109806 2.416943 4.205868 5.111928 14 H 3.839921 3.520707 3.040601 4.413141 4.126005 15 H 2.768709 4.737304 4.651047 3.038931 2.462984 16 H 3.487584 5.361838 4.429125 2.406807 3.704000 11 12 13 14 15 11 H 0.000000 12 H 2.931543 0.000000 13 H 5.248585 3.664998 0.000000 14 H 4.762325 2.394949 1.824711 0.000000 15 H 3.593088 3.830676 5.129269 4.402084 0.000000 16 H 4.129030 4.832292 4.973738 4.907987 1.825120 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): 5.3772180 2.3701353 1.8637073 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 219.7046589492 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000081 0.000031 0.000055 Rot= 1.000000 -0.000041 -0.000287 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=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) = -231.683351036 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=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= 4.28D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212114 -0.000412043 -0.001180120 2 6 0.000436843 0.000482276 -0.000009620 3 6 0.000570056 0.000105348 0.000759088 4 6 -0.000742137 0.000577600 -0.000656469 5 6 0.000091693 -0.000671184 -0.000140549 6 6 -0.000106255 0.000339822 0.000978041 7 1 -0.000097735 -0.000265281 -0.000389892 8 1 0.000071335 0.000148863 -0.000081488 9 1 0.000067702 -0.000164014 -0.000255957 10 1 0.000023779 0.000128629 0.000452378 11 1 0.000214118 -0.000301277 0.000068374 12 1 -0.000237452 -0.000204271 0.000213490 13 1 0.000066442 0.000130406 0.000068448 14 1 0.000006167 -0.000081956 0.000135110 15 1 -0.000121397 0.000161334 0.000187303 16 1 -0.000031044 0.000025747 -0.000148135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180120 RMS 0.000377510 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 = 0.000000540 at pt 15 Maximum DWI gradient std dev = 0.126062721 at pt 34 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 12.49701 # 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 0.771617 1.082036 -0.307151 2 6 0 1.429259 -0.047584 0.449517 3 6 0 2.063442 -1.045361 -0.128302 4 6 0 -2.077743 -1.021616 -0.230704 5 6 0 -1.389053 -0.122062 0.437480 6 6 0 -0.795581 1.133696 -0.156027 7 1 0 1.185235 2.028149 0.028456 8 1 0 1.361151 -0.008810 1.522876 9 1 0 -1.214954 -0.267432 1.489129 10 1 0 -1.230669 1.312380 -1.132437 11 1 0 -1.063188 1.976910 0.472827 12 1 0 1.016095 0.979936 -1.357920 13 1 0 2.520121 -1.833567 0.439508 14 1 0 2.148154 -1.117585 -1.197143 15 1 0 -2.273699 -0.921980 -1.282864 16 1 0 -2.471365 -1.899254 0.245868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510325 0.000000 3 C 2.495319 1.315911 0.000000 4 C 3.542605 3.702770 4.142519 0.000000 5 C 2.583181 2.819321 3.618329 1.315280 0.000000 6 C 1.575315 2.590757 3.594867 2.508962 1.510427 7 H 1.085744 2.132019 3.200357 4.473841 3.379004 8 H 2.210542 1.076217 2.072207 3.990841 2.958806 9 H 2.999026 2.849735 3.737531 2.066645 1.075829 10 H 2.177913 3.380429 4.173536 2.641627 2.132451 11 H 2.185332 3.211139 4.389909 3.242752 2.124411 12 H 1.083655 2.119748 2.590507 3.853396 3.197279 13 H 3.480734 2.092801 1.073421 4.716864 4.267422 14 H 2.743223 2.091220 1.074622 4.336060 4.021802 15 H 3.773864 4.180623 4.489880 1.074879 2.093334 16 H 4.439690 4.322617 4.629644 1.073455 2.089622 6 7 8 9 10 6 C 0.000000 7 H 2.181218 0.000000 8 H 2.962352 2.532477 0.000000 9 H 2.201266 3.628246 2.589274 0.000000 10 H 1.083792 2.774273 3.938752 3.060827 0.000000 11 H 1.085395 2.292488 3.305013 2.468395 1.745429 12 H 2.179532 1.746252 3.065236 3.826120 2.282391 13 H 4.489231 4.106547 2.417982 4.183930 5.141636 14 H 3.849385 3.510690 3.040931 4.387404 4.162375 15 H 2.771354 4.731495 4.681687 3.038637 2.470406 16 H 3.488346 5.370519 4.460123 2.405640 3.708590 11 12 13 14 15 11 H 0.000000 12 H 2.944319 0.000000 13 H 5.230770 3.661781 0.000000 14 H 4.762082 2.388933 1.824724 0.000000 15 H 3.598799 3.800745 5.174772 4.427007 0.000000 16 H 4.130268 4.798358 4.995672 4.902371 1.825145 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): 5.4007859 2.3586393 1.8596131 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 219.6575727023 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000085 -0.000013 0.000060 Rot= 1.000000 -0.000024 -0.000294 0.000087 Ang= -0.04 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) = -231.683660176 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=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= 4.29D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-10 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295278 -0.000507869 -0.001381326 2 6 0.000519328 0.000624939 -0.000014971 3 6 0.000521979 0.000079509 0.000885987 4 6 -0.000755621 0.000616936 -0.000802099 5 6 0.000144264 -0.000736784 -0.000159821 6 6 -0.000090941 0.000383890 0.001208592 7 1 -0.000109298 -0.000288864 -0.000443791 8 1 0.000097867 0.000186310 -0.000109517 9 1 0.000080567 -0.000185766 -0.000253618 10 1 0.000019912 0.000151014 0.000503787 11 1 0.000243124 -0.000329486 0.000094191 12 1 -0.000272266 -0.000236779 0.000226284 13 1 0.000071029 0.000142750 0.000082901 14 1 -0.000019518 -0.000107137 0.000174357 15 1 -0.000131458 0.000179539 0.000166260 16 1 -0.000023690 0.000027796 -0.000177216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381326 RMS 0.000434243 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 = 0.000000450 at pt 11 Maximum DWI gradient std dev = 0.110515051 at pt 17 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 12.78768 # 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 0.767112 1.073906 -0.321122 2 6 0 1.434929 -0.040382 0.449318 3 6 0 2.068601 -1.044420 -0.118307 4 6 0 -2.086127 -1.015542 -0.239495 5 6 0 -1.386692 -0.129470 0.435418 6 6 0 -0.795486 1.135211 -0.141270 7 1 0 1.189779 2.026568 -0.016325 8 1 0 1.375298 0.015414 1.522524 9 1 0 -1.199985 -0.294258 1.481970 10 1 0 -1.245892 1.339972 -1.105614 11 1 0 -1.044879 1.965644 0.511732 12 1 0 0.990991 0.945175 -1.373603 13 1 0 2.533560 -1.821899 0.457517 14 1 0 2.144651 -1.132553 -1.186620 15 1 0 -2.295405 -0.897401 -1.287159 16 1 0 -2.475950 -1.900226 0.227097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510362 0.000000 3 C 2.494456 1.315991 0.000000 4 C 3.537433 3.717961 4.156596 0.000000 5 C 2.580570 2.823061 3.617015 1.315234 0.000000 6 C 1.574109 2.589510 3.599210 2.510207 1.510468 7 H 1.085870 2.132886 3.195887 4.476136 3.389805 8 H 2.211182 1.076309 2.072739 4.018588 2.971764 9 H 2.998747 2.841407 3.715817 2.066142 1.075772 10 H 2.176788 3.392637 4.200710 2.646621 2.133979 11 H 2.184526 3.190216 4.376208 3.245922 2.124186 12 H 1.083702 2.119302 2.587566 3.820899 3.175027 13 H 3.480272 2.093051 1.073421 4.741049 4.270032 14 H 2.741379 2.091134 1.074636 4.337076 4.013424 15 H 3.768062 4.203002 4.520219 1.074874 2.093502 16 H 4.434349 4.336286 4.637311 1.073469 2.089367 6 7 8 9 10 6 C 0.000000 7 H 2.179772 0.000000 8 H 2.955412 2.539136 0.000000 9 H 2.200434 3.652683 2.594152 0.000000 10 H 1.083859 2.755079 3.941091 3.060785 0.000000 11 H 1.085463 2.297009 3.268387 2.464260 1.745761 12 H 2.178591 1.746749 3.065893 3.806688 2.287210 13 H 4.492837 4.103775 2.418994 4.162037 5.169628 14 H 3.857450 3.501631 3.041249 4.360127 4.197109 15 H 2.773865 4.723465 4.711859 3.038388 2.477957 16 H 3.489059 5.377409 4.492206 2.404564 3.713225 11 12 13 14 15 11 H 0.000000 12 H 2.956453 0.000000 13 H 5.210916 3.659127 0.000000 14 H 4.759867 2.383872 1.824729 0.000000 15 H 3.605115 3.768681 5.217038 4.447415 0.000000 16 H 4.132062 4.762166 5.015418 4.892635 1.825164 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): 5.4227162 2.3489356 1.8565462 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 219.6298959697 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= 8.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000088 -0.000048 0.000065 Rot= 1.000000 -0.000012 -0.000296 0.000088 Ang= -0.04 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) = -231.684017670 A.U. after 10 cycles NFock= 10 Conv=0.59D-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=4698866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.18D-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= 1.23D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 3.40D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.47D-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 -0.000385862 -0.000613680 -0.001552978 2 6 0.000604044 0.000757920 -0.000032797 3 6 0.000486791 0.000066206 0.001006422 4 6 -0.000776099 0.000673072 -0.000932365 5 6 0.000182745 -0.000803166 -0.000180687 6 6 -0.000062361 0.000398909 0.001423210 7 1 -0.000118744 -0.000303645 -0.000486022 8 1 0.000123008 0.000220614 -0.000133601 9 1 0.000090714 -0.000206793 -0.000253964 10 1 0.000014887 0.000168687 0.000540652 11 1 0.000266340 -0.000347732 0.000120130 12 1 -0.000300196 -0.000264901 0.000229488 13 1 0.000076828 0.000155370 0.000097032 14 1 -0.000042109 -0.000129702 0.000208444 15 1 -0.000140403 0.000198781 0.000150515 16 1 -0.000019584 0.000030060 -0.000203477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552978 RMS 0.000488666 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 = 0.000000487 at pt 23 Maximum DWI gradient std dev = 0.097023480 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 = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 13.07843 # 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 0.762216 1.065684 -0.334924 2 6 0 1.440747 -0.032746 0.448871 3 6 0 2.072914 -1.043667 -0.108285 4 6 0 -2.093735 -1.009472 -0.248439 5 6 0 -1.384357 -0.136711 0.433337 6 6 0 -0.795042 1.136525 -0.126314 7 1 0 1.193054 2.024264 -0.061293 8 1 0 1.390535 0.040888 1.521577 9 1 0 -1.185688 -0.320742 1.474413 10 1 0 -1.260266 1.367086 -1.077783 11 1 0 -1.025601 1.953668 0.550063 12 1 0 0.965110 0.910428 -1.388122 13 1 0 2.546290 -1.810071 0.475474 14 1 0 2.139299 -1.148615 -1.175732 15 1 0 -2.315555 -0.872948 -1.291278 16 1 0 -2.479841 -1.901222 0.207705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510393 0.000000 3 C 2.493724 1.316062 0.000000 4 C 3.531318 3.732666 4.169145 0.000000 5 C 2.577548 2.827059 3.615058 1.315199 0.000000 6 C 1.572764 2.587814 3.602601 2.511339 1.510506 7 H 1.085989 2.133755 3.191953 4.476780 3.399635 8 H 2.211694 1.076402 2.073247 4.046771 2.985939 9 H 2.998367 2.834226 3.694054 2.065700 1.075721 10 H 2.175572 3.403773 4.226316 2.651511 2.135483 11 H 2.183575 3.168430 4.360989 3.249417 2.124150 12 H 1.083743 2.119045 2.585285 3.787008 3.151858 13 H 3.479890 2.093279 1.073422 4.763910 4.272224 14 H 2.739788 2.091046 1.074646 4.335644 4.003649 15 H 3.761061 4.224199 4.548326 1.074875 2.093674 16 H 4.428082 4.349755 4.643579 1.073481 2.089137 6 7 8 9 10 6 C 0.000000 7 H 2.178264 0.000000 8 H 2.948341 2.545242 0.000000 9 H 2.199672 3.676392 2.601908 0.000000 10 H 1.083921 2.735675 3.942362 3.060723 0.000000 11 H 1.085525 2.302427 3.231142 2.460283 1.746146 12 H 2.177479 1.747303 3.066503 3.786267 2.292847 13 H 4.495451 4.101401 2.419949 4.140487 5.195845 14 H 3.864389 3.493496 3.041553 4.331764 4.230294 15 H 2.776163 4.713495 4.741556 3.038186 2.485351 16 H 3.489702 5.382560 4.525247 2.403600 3.717752 11 12 13 14 15 11 H 0.000000 12 H 2.967800 0.000000 13 H 5.189383 3.657080 0.000000 14 H 4.755956 2.379808 1.824732 0.000000 15 H 3.611685 3.735314 5.257104 4.464870 0.000000 16 H 4.134271 4.724375 5.034084 4.880243 1.825181 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): 5.4440561 2.3403305 1.8541837 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 219.6162743120 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000090 -0.000076 0.000071 Rot= 1.000000 -0.000002 -0.000294 0.000089 Ang= -0.04 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=4722917. 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) = -231.684419327 A.U. after 10 cycles NFock= 10 Conv=0.75D-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=4698849. 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 4.20D-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 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.40D-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 -0.000477801 -0.000719171 -0.001690146 2 6 0.000687034 0.000880007 -0.000061055 3 6 0.000462632 0.000061626 0.001114528 4 6 -0.000801458 0.000739073 -0.001044672 5 6 0.000208245 -0.000864398 -0.000200018 6 6 -0.000024141 0.000389061 0.001611552 7 1 -0.000128288 -0.000314056 -0.000517700 8 1 0.000146130 0.000251255 -0.000155751 9 1 0.000097904 -0.000225442 -0.000256735 10 1 0.000011071 0.000180488 0.000567685 11 1 0.000285107 -0.000360378 0.000142033 12 1 -0.000322116 -0.000287621 0.000229512 13 1 0.000082899 0.000168197 0.000109258 14 1 -0.000061481 -0.000149431 0.000238741 15 1 -0.000147598 0.000217485 0.000139807 16 1 -0.000018139 0.000033305 -0.000227040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690146 RMS 0.000537882 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 = 0.000000511 at pt 23 Maximum DWI gradient std dev = 0.086410797 at pt 25 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 = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 13.36920 # 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 0.756965 1.057353 -0.348489 2 6 0 1.446737 -0.024753 0.448142 3 6 0 2.076687 -1.042995 -0.098236 4 6 0 -2.100874 -1.003298 -0.257474 5 6 0 -1.382094 -0.143822 0.431250 6 6 0 -0.794263 1.137534 -0.111264 7 1 0 1.195026 2.021194 -0.106138 8 1 0 1.406689 0.067376 1.519943 9 1 0 -1.171981 -0.346959 1.466460 10 1 0 -1.273732 1.393424 -1.049157 11 1 0 -1.005520 1.940988 0.587540 12 1 0 0.938666 0.875877 -1.401406 13 1 0 2.558641 -1.797969 0.493349 14 1 0 2.132634 -1.165511 -1.164416 15 1 0 -2.334592 -0.848441 -1.295145 16 1 0 -2.483438 -1.902065 0.187777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510418 0.000000 3 C 2.493141 1.316124 0.000000 4 C 3.524459 3.747130 4.180782 0.000000 5 C 2.574177 2.831386 3.612759 1.315174 0.000000 6 C 1.571310 2.585717 3.605167 2.512323 1.510543 7 H 1.086104 2.134593 3.188517 4.475870 3.408464 8 H 2.212066 1.076499 2.073723 4.075359 3.001194 9 H 2.997827 2.828158 3.672409 2.065326 1.075673 10 H 2.174307 3.413808 4.250376 2.656163 2.136930 11 H 2.182502 3.145972 4.344473 3.253102 2.124304 12 H 1.083781 2.118985 2.583682 3.752157 3.127993 13 H 3.479597 2.093482 1.073424 4.786054 4.274278 14 H 2.738490 2.090963 1.074653 4.332602 3.992907 15 H 3.753124 4.244522 4.574913 1.074880 2.093844 16 H 4.421079 4.363297 4.649144 1.073492 2.088936 6 7 8 9 10 6 C 0.000000 7 H 2.176730 0.000000 8 H 2.941133 2.550754 0.000000 9 H 2.199001 3.699181 2.612293 0.000000 10 H 1.083980 2.716275 3.942504 3.060656 0.000000 11 H 1.085586 2.308684 3.193517 2.456606 1.746580 12 H 2.176229 1.747910 3.067083 3.764946 2.299270 13 H 4.497188 4.099370 2.420827 4.119456 5.220287 14 H 3.870384 3.486280 3.041840 4.302559 4.262014 15 H 2.778181 4.701782 4.770810 3.038028 2.492368 16 H 3.490257 5.386041 4.559216 2.402770 3.722048 11 12 13 14 15 11 H 0.000000 12 H 2.978293 0.000000 13 H 5.166422 3.655662 0.000000 14 H 4.750547 2.376760 1.824738 0.000000 15 H 3.618267 3.701188 5.295663 4.480372 0.000000 16 H 4.136799 4.685430 5.052402 4.866113 1.825194 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): 5.4655125 2.3323736 1.8523068 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 219.6130501088 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= 8.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000093 -0.000098 0.000077 Rot= 1.000000 0.000006 -0.000290 0.000089 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=4722890. 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) = -231.684859111 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=4698817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 7.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-10 4.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-12 3.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.34D-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 -0.000565612 -0.000817202 -0.001789814 2 6 0.000765781 0.000988817 -0.000097748 3 6 0.000447550 0.000063681 0.001206539 4 6 -0.000830179 0.000809804 -0.001136666 5 6 0.000221775 -0.000917553 -0.000216108 6 6 0.000020031 0.000357645 0.001766838 7 1 -0.000138545 -0.000321820 -0.000538996 8 1 0.000166871 0.000277581 -0.000177357 9 1 0.000102100 -0.000240765 -0.000261029 10 1 0.000009355 0.000185918 0.000586597 11 1 0.000299543 -0.000369177 0.000157913 12 1 -0.000337967 -0.000304182 0.000229122 13 1 0.000088678 0.000180803 0.000118705 14 1 -0.000077650 -0.000165962 0.000266373 15 1 -0.000152767 0.000234564 0.000133298 16 1 -0.000018964 0.000037851 -0.000247668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789814 RMS 0.000579931 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 = 0.000000523 at pt 23 Maximum DWI gradient std dev = 0.078280126 at pt 25 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 13.65999 # 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 0.751399 1.048904 -0.361773 2 6 0 1.452924 -0.016453 0.447104 3 6 0 2.080123 -1.042335 -0.088155 4 6 0 -2.107758 -0.996940 -0.266560 5 6 0 -1.379935 -0.150841 0.429168 6 6 0 -0.793169 1.138164 -0.096195 7 1 0 1.195692 2.017350 -0.150631 8 1 0 1.423670 0.094738 1.517546 9 1 0 -1.158812 -0.372980 1.458115 10 1 0 -1.286273 1.418780 -1.019904 11 1 0 -0.984785 1.927623 0.623988 12 1 0 0.911844 0.841657 -1.413422 13 1 0 2.570835 -1.785511 0.511127 14 1 0 2.124997 -1.183085 -1.152611 15 1 0 -2.352823 -0.823738 -1.298710 16 1 0 -2.487025 -1.902632 0.167357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510433 0.000000 3 C 2.492721 1.316175 0.000000 4 C 3.517005 3.761533 4.191926 0.000000 5 C 2.570518 2.836102 3.610317 1.315160 0.000000 6 C 1.569774 2.583263 3.607000 2.513133 1.510575 7 H 1.086216 2.135372 3.185561 4.473497 3.416296 8 H 2.212288 1.076598 2.074161 4.104361 3.017462 9 H 2.997107 2.823193 3.650985 2.065026 1.075627 10 H 2.173029 3.422749 4.272923 2.660464 2.138292 11 H 2.181331 3.123003 4.326830 3.256872 2.124644 12 H 1.083818 2.119122 2.582757 3.716683 3.103618 13 H 3.479398 2.093654 1.073428 4.807897 4.276383 14 H 2.737513 2.090886 1.074658 4.328505 3.981470 15 H 3.744441 4.264187 4.600461 1.074890 2.094007 16 H 4.413494 4.377114 4.654486 1.073501 2.088770 6 7 8 9 10 6 C 0.000000 7 H 2.175202 0.000000 8 H 2.933815 2.555626 0.000000 9 H 2.198438 3.720945 2.625167 0.000000 10 H 1.084037 2.697050 3.941514 3.060593 0.000000 11 H 1.085645 2.315722 3.155719 2.453330 1.747055 12 H 2.174874 1.748562 3.067642 3.742818 2.306437 13 H 4.498137 4.097645 2.421612 4.099061 5.242978 14 H 3.875553 3.479995 3.042110 4.272653 4.292328 15 H 2.779861 4.688479 4.799667 3.037916 2.498829 16 H 3.490708 5.387929 4.594130 2.402091 3.726012 11 12 13 14 15 11 H 0.000000 12 H 2.987903 0.000000 13 H 5.142230 3.654880 0.000000 14 H 4.743791 2.374730 1.824750 0.000000 15 H 3.624678 3.666709 5.333191 4.494591 0.000000 16 H 4.139576 4.645675 5.070882 4.850856 1.825205 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): 5.4875856 2.3247556 1.8507558 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 219.6174924013 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= 8.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000095 -0.000116 0.000082 Rot= 1.000000 0.000013 -0.000285 0.000089 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=4722919. 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) = -231.685329837 A.U. after 10 cycles NFock= 10 Conv=0.91D-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=4698857. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.25D-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= 1.19D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644383 -0.000902564 -0.001850590 2 6 0.000838461 0.001081956 -0.000140645 3 6 0.000439711 0.000070839 0.001279946 4 6 -0.000861070 0.000881098 -0.001206450 5 6 0.000224276 -0.000961428 -0.000228273 6 6 0.000066670 0.000307818 0.001884740 7 1 -0.000149342 -0.000327371 -0.000549858 8 1 0.000184948 0.000298960 -0.000199098 9 1 0.000103365 -0.000252226 -0.000266019 10 1 0.000009888 0.000184965 0.000597823 11 1 0.000309308 -0.000374676 0.000167038 12 1 -0.000347379 -0.000314148 0.000229236 13 1 0.000093747 0.000192699 0.000124861 14 1 -0.000090653 -0.000178906 0.000291997 15 1 -0.000155789 0.000249222 0.000130287 16 1 -0.000021759 0.000043763 -0.000264996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884740 RMS 0.000613506 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 = 0.000000527 at pt 23 Maximum DWI gradient std dev = 0.072564632 at pt 47 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 13.95078 # 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 0.745559 1.040342 -0.374738 2 6 0 1.459333 -0.007875 0.445739 3 6 0 2.083365 -1.041640 -0.078035 4 6 0 -2.114549 -0.990341 -0.275669 5 6 0 -1.377904 -0.157808 0.427097 6 6 0 -0.791782 1.138358 -0.081164 7 1 0 1.195070 2.012754 -0.194583 8 1 0 1.441439 0.122886 1.514320 9 1 0 -1.146141 -0.398869 1.449374 10 1 0 -1.297894 1.442998 -0.990174 11 1 0 -0.963540 1.913593 0.659284 12 1 0 0.884817 0.807878 -1.424168 13 1 0 2.583031 -1.772635 0.528793 14 1 0 2.116615 -1.201237 -1.140261 15 1 0 -2.370470 -0.798727 -1.301928 16 1 0 -2.490820 -1.902829 0.146478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510436 0.000000 3 C 2.492470 1.316216 0.000000 4 C 3.509089 3.776017 4.202877 0.000000 5 C 2.566631 2.841257 3.607867 1.315157 0.000000 6 C 1.568188 2.580504 3.608168 2.513743 1.510600 7 H 1.086325 2.136069 3.183077 4.469757 3.423159 8 H 2.212355 1.076701 2.074557 4.133810 3.034722 9 H 2.996205 2.819336 3.629855 2.064807 1.075582 10 H 2.171772 3.430624 4.293989 2.664316 2.139541 11 H 2.180090 3.099670 4.308210 3.260643 2.125161 12 H 1.083852 2.119452 2.582501 3.680875 3.078902 13 H 3.479297 2.093793 1.073433 4.829741 4.278670 14 H 2.736877 2.090819 1.074663 4.323742 3.969510 15 H 3.735170 4.283361 4.625318 1.074904 2.094157 16 H 4.405459 4.391369 4.659959 1.073510 2.088643 6 7 8 9 10 6 C 0.000000 7 H 2.173710 0.000000 8 H 2.926436 2.559814 0.000000 9 H 2.197995 3.741629 2.640458 0.000000 10 H 1.084092 2.678144 3.939433 3.060539 0.000000 11 H 1.085704 2.323471 3.117954 2.450523 1.747560 12 H 2.173445 1.749246 3.068184 3.719984 2.314294 13 H 4.498365 4.096203 2.422292 4.079391 5.263947 14 H 3.879970 3.474664 3.042362 4.242120 4.321270 15 H 2.781154 4.673726 4.828175 3.037850 2.504584 16 H 3.491041 5.388311 4.630029 2.401582 3.729559 11 12 13 14 15 11 H 0.000000 12 H 2.996632 0.000000 13 H 5.116978 3.654728 0.000000 14 H 4.735808 2.373705 1.824768 0.000000 15 H 3.630769 3.632220 5.370028 4.508001 0.000000 16 H 4.142539 4.605409 5.089900 4.834913 1.825214 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): 5.5106504 2.3172499 1.8494042 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 219.6273604981 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= 8.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000098 -0.000130 0.000087 Rot= 1.000000 0.000019 -0.000280 0.000088 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=4722961. 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) = -231.685823630 A.U. after 10 cycles NFock= 10 Conv=0.94D-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=4698910. 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 4.27D-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= 1.18D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 3.06D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709806 -0.000971359 -0.001872519 2 6 0.000903680 0.001157442 -0.000187180 3 6 0.000437361 0.000081806 0.001333134 4 6 -0.000893170 0.000949314 -0.001252649 5 6 0.000216740 -0.000995764 -0.000236605 6 6 0.000112606 0.000242937 0.001962825 7 1 -0.000160145 -0.000330583 -0.000550377 8 1 0.000200123 0.000314849 -0.000221189 9 1 0.000101840 -0.000259551 -0.000271088 10 1 0.000012465 0.000178005 0.000601383 11 1 0.000313998 -0.000376947 0.000169420 12 1 -0.000350007 -0.000317402 0.000229881 13 1 0.000097772 0.000203390 0.000127435 14 1 -0.000100532 -0.000187909 0.000315912 15 1 -0.000156665 0.000260836 0.000130242 16 1 -0.000026259 0.000050937 -0.000278627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962825 RMS 0.000637806 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 = 0.000000522 at pt 23 Maximum DWI gradient std dev = 0.068467864 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 14.24157 # 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 0.739492 1.031677 -0.387354 2 6 0 1.465993 0.000959 0.444031 3 6 0 2.086514 -1.040877 -0.067867 4 6 0 -2.121377 -0.983457 -0.284773 5 6 0 -1.376019 -0.164759 0.425037 6 6 0 -0.790128 1.138068 -0.066221 7 1 0 1.193188 2.007447 -0.237823 8 1 0 1.459988 0.151758 1.510207 9 1 0 -1.133943 -0.424685 1.440228 10 1 0 -1.308609 1.465958 -0.960107 11 1 0 -0.941930 1.898923 0.693340 12 1 0 0.857760 0.774645 -1.433656 13 1 0 2.595344 -1.759297 0.546330 14 1 0 2.107641 -1.219896 -1.127308 15 1 0 -2.387707 -0.773321 -1.304757 16 1 0 -2.495005 -1.902580 0.125170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510425 0.000000 3 C 2.492392 1.316248 0.000000 4 C 3.500836 3.790706 4.213869 0.000000 5 C 2.562581 2.846902 3.605505 1.315164 0.000000 6 C 1.566583 2.577490 3.608722 2.514132 1.510616 7 H 1.086429 2.136666 3.181068 4.464757 3.429094 8 H 2.212264 1.076805 2.074905 4.163753 3.052984 9 H 2.995130 2.816602 3.609070 2.064674 1.075535 10 H 2.170567 3.437476 4.313603 2.667640 2.140655 11 H 2.178806 3.076120 4.288745 3.264339 2.125841 12 H 1.083882 2.119964 2.582893 3.645012 3.054011 13 H 3.479294 2.093896 1.073441 4.851816 4.281236 14 H 2.736593 2.090767 1.074667 4.318606 3.957142 15 H 3.725455 4.302182 4.649746 1.074922 2.094289 16 H 4.397103 4.406205 4.665845 1.073517 2.088558 6 7 8 9 10 6 C 0.000000 7 H 2.172282 0.000000 8 H 2.919068 2.563275 0.000000 9 H 2.197680 3.761205 2.658131 0.000000 10 H 1.084143 2.659679 3.936331 3.060498 0.000000 11 H 1.085761 2.331860 3.080433 2.448237 1.748084 12 H 2.171978 1.749952 3.068714 3.696550 2.322782 13 H 4.497929 4.095034 2.422854 4.060520 5.283225 14 H 3.883679 3.470324 3.042594 4.210994 4.348853 15 H 2.782021 4.657664 4.856393 3.037831 2.509503 16 H 3.491244 5.387286 4.666970 2.401259 3.732615 11 12 13 14 15 11 H 0.000000 12 H 3.004496 0.000000 13 H 5.090824 3.655190 0.000000 14 H 4.726698 2.373656 1.824795 0.000000 15 H 3.636420 3.598037 5.406429 4.520959 0.000000 16 H 4.145634 4.564921 5.109751 4.818621 1.825221 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): 5.5350047 2.3096795 1.8481432 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 219.6406561238 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000102 -0.000139 0.000091 Rot= 1.000000 0.000024 -0.000274 0.000088 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=4722961. 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) = -231.686332295 A.U. after 10 cycles NFock= 10 Conv=0.95D-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=4698910. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 7.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.90D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758327 -0.001020754 -0.001856927 2 6 0.000960355 0.001213872 -0.000234536 3 6 0.000438791 0.000095418 0.001365218 4 6 -0.000925683 0.001011151 -0.001274470 5 6 0.000200293 -0.001020806 -0.000241827 6 6 0.000155133 0.000166616 0.002000291 7 1 -0.000170278 -0.000331118 -0.000540923 8 1 0.000212195 0.000324820 -0.000243538 9 1 0.000097742 -0.000262652 -0.000275810 10 1 0.000016709 0.000165716 0.000597261 11 1 0.000313334 -0.000375916 0.000165556 12 1 -0.000345696 -0.000314138 0.000230645 13 1 0.000100478 0.000212406 0.000126304 14 1 -0.000107349 -0.000192668 0.000338189 15 1 -0.000155503 0.000268903 0.000132751 16 1 -0.000032194 0.000059151 -0.000288187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000291 RMS 0.000652447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000511 at pt 23 Maximum DWI gradient std dev = 0.065554141 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 = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 14.53236 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733248 1.022928 -0.399588 2 6 0 1.472933 0.010036 0.441971 3 6 0 2.089646 -1.040019 -0.057646 4 6 0 -2.128357 -0.976255 -0.293842 5 6 0 -1.374296 -0.171735 0.422982 6 6 0 -0.788231 1.137255 -0.051416 7 1 0 1.190089 2.001489 -0.280190 8 1 0 1.479334 0.181307 1.505155 9 1 0 -1.122195 -0.450483 1.430660 10 1 0 -1.318438 1.487560 -0.929843 11 1 0 -0.920104 1.883639 0.726089 12 1 0 0.830851 0.742053 -1.441912 13 1 0 2.607861 -1.745467 0.563715 14 1 0 2.098183 -1.239004 -1.113701 15 1 0 -2.404689 -0.747451 -1.307150 16 1 0 -2.499743 -1.901818 0.103470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510399 0.000000 3 C 2.492487 1.316271 0.000000 4 C 3.492377 3.805717 4.225092 0.000000 5 C 2.558433 2.853089 3.603306 1.315180 0.000000 6 C 1.564989 2.574279 3.608702 2.514286 1.510622 7 H 1.086527 2.137148 3.179544 4.458613 3.434155 8 H 2.212017 1.076910 2.075203 4.194255 3.072286 9 H 2.993896 2.815008 3.588667 2.064633 1.075487 10 H 2.169439 3.443356 4.331791 2.670366 2.141615 11 H 2.177509 3.052496 4.268561 3.267894 2.126670 12 H 1.083908 2.120645 2.583900 3.609371 3.029110 13 H 3.479388 2.093962 1.073450 4.874305 4.284159 14 H 2.736666 2.090731 1.074672 4.313333 3.944435 15 H 3.715448 4.320783 4.673960 1.074943 2.094401 16 H 4.388557 4.421756 4.672381 1.073523 2.088518 6 7 8 9 10 6 C 0.000000 7 H 2.170941 0.000000 8 H 2.911803 2.565967 0.000000 9 H 2.197497 3.779660 2.678182 0.000000 10 H 1.084190 2.641756 3.932307 3.060474 0.000000 11 H 1.085815 2.340812 3.043383 2.446505 1.748617 12 H 2.170504 1.750665 3.069230 3.672629 2.331831 13 H 4.496878 4.094135 2.423291 4.042511 5.300849 14 H 3.886700 3.467011 3.042805 4.179278 4.375071 15 H 2.782431 4.640447 4.884392 3.037859 2.513479 16 H 3.491307 5.384966 4.705017 2.401134 3.735118 11 12 13 14 15 11 H 0.000000 12 H 3.011526 0.000000 13 H 5.063923 3.656237 0.000000 14 H 4.716543 2.374540 1.824830 0.000000 15 H 3.641523 3.564478 5.442594 4.533751 0.000000 16 H 4.148807 4.524502 5.130681 4.802264 1.825225 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): 5.5608987 2.3018968 1.8468722 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 219.6554794199 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= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000106 -0.000145 0.000095 Rot= 1.000000 0.000029 -0.000267 0.000087 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=4722963. 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) = -231.686847622 A.U. after 10 cycles NFock= 10 Conv=0.95D-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=4698918. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 2.66D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787290 -0.001048909 -0.001806277 2 6 0.001007642 0.001250482 -0.000279785 3 6 0.000442335 0.000110620 0.001375974 4 6 -0.000957911 0.001063647 -0.001271737 5 6 0.000176237 -0.001037052 -0.000245152 6 6 0.000192108 0.000082656 0.001997810 7 1 -0.000179038 -0.000328602 -0.000522176 8 1 0.000220997 0.000328589 -0.000265851 9 1 0.000091366 -0.000261590 -0.000279927 10 1 0.000022168 0.000149004 0.000585570 11 1 0.000307249 -0.000371512 0.000156273 12 1 -0.000334552 -0.000304821 0.000230916 13 1 0.000101647 0.000219315 0.000121493 14 1 -0.000111195 -0.000192955 0.000358752 15 1 -0.000152497 0.000273035 0.000137482 16 1 -0.000039265 0.000068093 -0.000293364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997810 RMS 0.000657417 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= -0.0000558240 Current lowest Hessian eigenvalue = 0.0000211399 Pt 51 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 = 0.063658543 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 14.82316 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726885 1.014121 -0.411407 2 6 0 1.480188 0.019347 0.439556 3 6 0 2.092821 -1.039046 -0.047368 4 6 0 -2.135597 -0.968712 -0.302846 5 6 0 -1.372750 -0.178776 0.420916 6 6 0 -0.786116 1.135879 -0.036796 7 1 0 1.185822 1.994957 -0.321526 8 1 0 1.499507 0.211491 1.499116 9 1 0 -1.110876 -0.476316 1.420643 10 1 0 -1.327401 1.507725 -0.899525 11 1 0 -0.898213 1.867765 0.757483 12 1 0 0.804280 0.710200 -1.448972 13 1 0 2.620650 -1.731126 0.580915 14 1 0 2.088317 -1.258509 -1.099387 15 1 0 -2.421560 -0.721069 -1.309054 16 1 0 -2.505183 -1.900484 0.081428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510357 0.000000 3 C 2.492749 1.316286 0.000000 4 C 3.483851 3.821168 4.236713 0.000000 5 C 2.554258 2.859870 3.601324 1.315206 0.000000 6 C 1.563436 2.570931 3.608142 2.514197 1.510615 7 H 1.086618 2.137506 3.178519 4.451461 3.438404 8 H 2.211618 1.077014 2.075446 4.225391 3.092683 9 H 2.992520 2.814573 3.568668 2.064685 1.075436 10 H 2.168409 3.448327 4.348578 2.672441 2.142406 11 H 2.176225 3.028947 4.247778 3.271241 2.127627 12 H 1.083928 2.121477 2.585477 3.574245 3.004366 13 H 3.479573 2.093990 1.073461 4.897367 4.287498 14 H 2.737089 2.090713 1.074676 4.308121 3.931428 15 H 3.705316 4.339296 4.698149 1.074968 2.094488 16 H 4.379964 4.438152 4.679777 1.073527 2.088525 6 7 8 9 10 6 C 0.000000 7 H 2.169706 0.000000 8 H 2.904753 2.567856 0.000000 9 H 2.197446 3.796994 2.700618 0.000000 10 H 1.084233 2.624456 3.927481 3.060471 0.000000 11 H 1.085865 2.350242 3.007046 2.445347 1.749145 12 H 2.169056 1.751373 3.069735 3.648332 2.341367 13 H 4.495258 4.093511 2.423596 4.025416 5.316857 14 H 3.889030 3.464766 3.042994 4.146952 4.399900 15 H 2.782369 4.622252 4.912256 3.037934 2.516430 16 H 3.491228 5.381482 4.744241 2.401217 3.737021 11 12 13 14 15 11 H 0.000000 12 H 3.017761 0.000000 13 H 5.036427 3.657829 0.000000 14 H 4.705413 2.376294 1.824873 0.000000 15 H 3.645988 3.531877 5.478694 4.546624 0.000000 16 H 4.152000 4.484456 5.152896 4.786094 1.825228 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): 5.5885534 2.2937725 1.8454935 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 219.6699440172 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= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000111 -0.000146 0.000098 Rot= 1.000000 0.000033 -0.000261 0.000087 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=4723020. 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) = -231.687361657 A.U. after 10 cycles NFock= 10 Conv=0.94D-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=4698992. 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 4.73D-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= 1.20D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795061 -0.001054950 -0.001724026 2 6 0.001044860 0.001267155 -0.000320068 3 6 0.000446395 0.000126470 0.001365819 4 6 -0.000989164 0.001104263 -0.001244918 5 6 0.000146068 -0.001045108 -0.000248114 6 6 0.000222011 -0.000005077 0.001957393 7 1 -0.000185769 -0.000322721 -0.000495115 8 1 0.000226395 0.000326030 -0.000287701 9 1 0.000083077 -0.000256549 -0.000283336 10 1 0.000028366 0.000128927 0.000566627 11 1 0.000295917 -0.000363734 0.000142620 12 1 -0.000316971 -0.000290153 0.000230010 13 1 0.000101116 0.000223737 0.000113174 14 1 -0.000112191 -0.000188629 0.000377421 15 1 -0.000147913 0.000272959 0.000144158 16 1 -0.000047137 0.000077381 -0.000293945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957393 RMS 0.000653042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000473 at pt 23 Maximum DWI gradient std dev = 0.062679086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 15.11395 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720471 1.005290 -0.422775 2 6 0 1.487793 0.028885 0.436788 3 6 0 2.096087 -1.037938 -0.037029 4 6 0 -2.143207 -0.960811 -0.311746 5 6 0 -1.371394 -0.185927 0.418813 6 6 0 -0.783809 1.133906 -0.022413 7 1 0 1.180447 1.987943 -0.361670 8 1 0 1.520547 0.242269 1.492048 9 1 0 -1.099960 -0.502236 1.410136 10 1 0 -1.335518 1.526384 -0.869302 11 1 0 -0.876416 1.851325 0.787484 12 1 0 0.778247 0.679184 -1.454881 13 1 0 2.633762 -1.716268 0.597887 14 1 0 2.078098 -1.278353 -1.084319 15 1 0 -2.438473 -0.694141 -1.310405 16 1 0 -2.511475 -1.898525 0.059115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.493171 1.316296 0.000000 4 C 3.475418 3.837182 4.248886 0.000000 5 C 2.550130 2.867302 3.599602 1.315240 0.000000 6 C 1.561951 2.567511 3.607065 2.513864 1.510594 7 H 1.086701 2.137734 3.178009 4.443458 3.441911 8 H 2.211079 1.077116 2.075633 4.257248 3.114242 9 H 2.991014 2.815308 3.549081 2.064832 1.075383 10 H 2.167491 3.452458 4.363982 2.673830 2.143020 11 H 2.174982 3.005621 4.226515 3.274320 2.128689 12 H 1.083940 2.122441 2.587569 3.539948 2.979950 13 H 3.479844 2.093981 1.073474 4.921136 4.291304 14 H 2.737849 2.090717 1.074681 4.303153 3.918137 15 H 3.695250 4.357868 4.722491 1.074996 2.094549 16 H 4.371480 4.455524 4.688228 1.073530 2.088579 6 7 8 9 10 6 C 0.000000 7 H 2.168589 0.000000 8 H 2.898045 2.568913 0.000000 9 H 2.197523 3.813206 2.725445 0.000000 10 H 1.084271 2.607836 3.921994 3.060494 0.000000 11 H 1.085909 2.360064 2.971683 2.444773 1.749658 12 H 2.167661 1.752063 3.070227 3.623773 2.351309 13 H 4.493112 4.093172 2.423766 4.009277 5.331287 14 H 3.890649 3.463624 3.043160 4.113966 4.423297 15 H 2.781832 4.603287 4.940085 3.038057 2.518295 16 H 3.491004 5.376986 4.784715 2.401512 3.738293 11 12 13 14 15 11 H 0.000000 12 H 3.023247 0.000000 13 H 5.008494 3.659916 0.000000 14 H 4.693366 2.378841 1.824925 0.000000 15 H 3.649733 3.500597 5.514879 4.559806 0.000000 16 H 4.155155 4.445114 5.176578 4.770350 1.825228 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): 5.6181730 2.2851887 1.8439081 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 219.6821303583 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= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000117 -0.000143 0.000101 Rot= 1.000000 0.000036 -0.000254 0.000086 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=4723048. 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) = -231.687866953 A.U. after 10 cycles NFock= 10 Conv=0.91D-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=4699030. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 9.27D-03. 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= 9.80D-08 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781114 -0.001038960 -0.001614481 2 6 0.001071409 0.001264375 -0.000352777 3 6 0.000449497 0.000142151 0.001335796 4 6 -0.001018667 0.001131010 -0.001195138 5 6 0.000111482 -0.001045607 -0.000252370 6 6 0.000243954 -0.000092788 0.001882259 7 1 -0.000189905 -0.000313273 -0.000460977 8 1 0.000228277 0.000317179 -0.000308553 9 1 0.000073298 -0.000247818 -0.000286075 10 1 0.000034829 0.000106628 0.000540968 11 1 0.000279763 -0.000352678 0.000125768 12 1 -0.000293639 -0.000271024 0.000227263 13 1 0.000098795 0.000225355 0.000101675 14 1 -0.000110482 -0.000179666 0.000393937 15 1 -0.000142061 0.000268537 0.000152548 16 1 -0.000055437 0.000086579 -0.000289844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882259 RMS 0.000639960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000448 at pt 23 Maximum DWI gradient std dev = 0.062565582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29079 NET REACTION COORDINATE UP TO THIS POINT = 15.40474 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714077 0.996475 -0.433654 2 6 0 1.495788 0.038645 0.433677 3 6 0 2.099483 -1.036677 -0.026630 4 6 0 -2.151299 -0.952543 -0.320493 5 6 0 -1.370237 -0.193232 0.416635 6 6 0 -0.781334 1.131302 -0.008326 7 1 0 1.174036 1.980555 -0.400456 8 1 0 1.542495 0.273589 1.483919 9 1 0 -1.089409 -0.528295 1.399080 10 1 0 -1.342804 1.543484 -0.839332 11 1 0 -0.854874 1.834337 0.816063 12 1 0 0.752965 0.649110 -1.459694 13 1 0 2.647234 -1.700901 0.614580 14 1 0 2.067573 -1.298468 -1.068455 15 1 0 -2.455595 -0.666648 -1.311123 16 1 0 -2.518763 -1.895893 0.036622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510223 0.000000 3 C 2.493738 1.316301 0.000000 4 C 3.467256 3.853890 4.261759 0.000000 5 C 2.546126 2.875440 3.598172 1.315283 0.000000 6 C 1.560557 2.564089 3.605493 2.513297 1.510559 7 H 1.086773 2.137830 3.178032 4.434784 3.444751 8 H 2.210414 1.077214 2.075764 4.289921 3.137041 9 H 2.989381 2.817209 3.529892 2.065073 1.075328 10 H 2.166692 3.455821 4.378020 2.674511 2.143452 11 H 2.173802 2.982674 4.204888 3.277069 2.129830 12 H 1.083943 2.123513 2.590109 3.506825 2.956034 13 H 3.480191 2.093937 1.073487 4.945738 4.295616 14 H 2.738921 2.090743 1.074687 4.298603 3.904558 15 H 3.685479 4.376665 4.747166 1.075026 2.094582 16 H 4.363280 4.474004 4.697920 1.073531 2.088679 6 7 8 9 10 6 C 0.000000 7 H 2.167595 0.000000 8 H 2.891825 2.569118 0.000000 9 H 2.197718 3.828294 2.752660 0.000000 10 H 1.084303 2.591934 3.916003 3.060549 0.000000 11 H 1.085949 2.370184 2.937575 2.444779 1.750144 12 H 2.166345 1.752721 3.070706 3.599057 2.361567 13 H 4.490486 4.093132 2.423801 3.994114 5.344184 14 H 3.891520 3.463614 3.043302 4.080248 4.445206 15 H 2.780838 4.583800 4.968001 3.038224 2.519042 16 H 3.490644 5.371652 4.826504 2.402014 3.738916 11 12 13 14 15 11 H 0.000000 12 H 3.028033 0.000000 13 H 4.980288 3.662434 0.000000 14 H 4.680446 2.382084 1.824984 0.000000 15 H 3.652692 3.471045 5.551295 4.573525 0.000000 16 H 4.158206 4.406836 5.201883 4.755269 1.825226 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): 5.6499534 2.2760352 1.8420141 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 219.6900689567 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= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000124 -0.000136 0.000104 Rot= 1.000000 0.000038 -0.000248 0.000086 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=4723014. 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) = -231.688356779 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-08 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746080 -0.001001967 -0.001482675 2 6 0.001086693 0.001243153 -0.000375748 3 6 0.000450359 0.000156984 0.001287571 4 6 -0.001045465 0.001142609 -0.001124174 5 6 0.000074360 -0.001039179 -0.000259487 6 6 0.000257641 -0.000176904 0.001776680 7 1 -0.000191004 -0.000300209 -0.000421212 8 1 0.000226550 0.000302258 -0.000327779 9 1 0.000062490 -0.000235765 -0.000288320 10 1 0.000041101 0.000083262 0.000509352 11 1 0.000259438 -0.000338542 0.000106940 12 1 -0.000265511 -0.000248463 0.000222081 13 1 0.000094671 0.000223936 0.000087488 14 1 -0.000106226 -0.000166177 0.000407947 15 1 -0.000135260 0.000259786 0.000162475 16 1 -0.000063757 0.000095219 -0.000281138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776680 RMS 0.000619093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 23 Maximum DWI gradient std dev = 0.063310094 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 15.69552 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707789 0.987725 -0.444002 2 6 0 1.504209 0.048620 0.430240 3 6 0 2.103043 -1.035246 -0.016173 4 6 0 -2.159994 -0.943908 -0.329029 5 6 0 -1.369285 -0.200738 0.414328 6 6 0 -0.778713 1.128037 0.005402 7 1 0 1.166672 1.972914 -0.437710 8 1 0 1.565385 0.305387 1.474710 9 1 0 -1.079169 -0.554551 1.387393 10 1 0 -1.349270 1.558979 -0.809782 11 1 0 -0.833757 1.816819 0.843200 12 1 0 0.728660 0.620090 -1.463477 13 1 0 2.661087 -1.685049 0.630934 14 1 0 2.056781 -1.318769 -1.051759 15 1 0 -2.473122 -0.638589 -1.311110 16 1 0 -2.527189 -1.892550 0.014067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510134 0.000000 3 C 2.494431 1.316303 0.000000 4 C 3.459567 3.871433 4.275477 0.000000 5 C 2.542324 2.884337 3.597053 1.315334 0.000000 6 C 1.559275 2.560735 3.603439 2.512516 1.510509 7 H 1.086835 2.137797 3.178602 4.425649 3.447000 8 H 2.209641 1.077306 2.075839 4.323502 3.161149 9 H 2.987615 2.820249 3.511059 2.065402 1.075270 10 H 2.166014 3.458495 4.390704 2.674480 2.143700 11 H 2.172706 2.960262 4.183012 3.279427 2.131023 12 H 1.083937 2.124669 2.593020 3.475253 2.932794 13 H 3.480602 2.093861 1.073502 4.971282 4.300465 14 H 2.740267 2.090791 1.074692 4.294654 3.890672 15 H 3.676270 4.395875 4.772366 1.075059 2.094590 16 H 4.355559 4.493720 4.709026 1.073531 2.088823 6 7 8 9 10 6 C 0.000000 7 H 2.166723 0.000000 8 H 2.886246 2.568457 0.000000 9 H 2.198016 3.842250 2.782227 0.000000 10 H 1.084330 2.576770 3.909682 3.060645 0.000000 11 H 1.085982 2.380507 2.905016 2.445357 1.750596 12 H 2.165130 1.753335 3.071170 3.574282 2.372050 13 H 4.487424 4.093407 2.423708 3.979922 5.355591 14 H 3.891590 3.464755 3.043419 4.045698 4.465554 15 H 2.779423 4.564085 4.996141 3.038435 2.518666 16 H 3.490156 5.365681 4.869658 2.402713 3.738887 11 12 13 14 15 11 H 0.000000 12 H 3.032172 0.000000 13 H 4.951977 3.665310 0.000000 14 H 4.666689 2.385915 1.825049 0.000000 15 H 3.654805 3.443675 5.588087 4.588020 0.000000 16 H 4.161081 4.370017 5.228938 4.741096 1.825222 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): 5.6840884 2.2662087 1.8397057 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 219.6917530708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000132 -0.000125 0.000107 Rot= 1.000000 0.000039 -0.000242 0.000086 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=4723041. 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) = -231.688825320 A.U. after 10 cycles NFock= 10 Conv=0.79D-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=4699012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 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= 1.21D-03 9.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.13D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.20D-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 -0.000691748 -0.000945915 -0.001334232 2 6 0.001090052 0.001204933 -0.000387430 3 6 0.000447984 0.000170444 0.001223408 4 6 -0.001068332 0.001138644 -0.001034438 5 6 0.000036713 -0.001026454 -0.000270742 6 6 0.000263301 -0.000254194 0.001645814 7 1 -0.000188776 -0.000283648 -0.000377431 8 1 0.000221143 0.000281681 -0.000344645 9 1 0.000051119 -0.000220820 -0.000290384 10 1 0.000046758 0.000059935 0.000472743 11 1 0.000235794 -0.000321627 0.000087323 12 1 -0.000233777 -0.000223586 0.000214002 13 1 0.000088822 0.000219347 0.000071280 14 1 -0.000099589 -0.000148451 0.000418991 15 1 -0.000127790 0.000246889 0.000173836 16 1 -0.000071673 0.000102824 -0.000268094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645814 RMS 0.000591612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000392 at pt 23 Maximum DWI gradient std dev = 0.064940480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29078 NET REACTION COORDINATE UP TO THIS POINT = 15.98630 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701697 0.979099 -0.453774 2 6 0 1.513089 0.058802 0.426507 3 6 0 2.106793 -1.033625 -0.005664 4 6 0 -2.169420 -0.934913 -0.337282 5 6 0 -1.368537 -0.208494 0.411824 6 6 0 -0.775969 1.124081 0.018697 7 1 0 1.158456 1.965157 -0.473247 8 1 0 1.589229 0.337574 1.464417 9 1 0 -1.069156 -0.581066 1.374967 10 1 0 -1.354926 1.572835 -0.780834 11 1 0 -0.813239 1.798786 0.868874 12 1 0 0.705573 0.592247 -1.466303 13 1 0 2.675326 -1.668757 0.646881 14 1 0 2.045773 -1.339143 -1.034211 15 1 0 -2.491281 -0.609973 -1.310239 16 1 0 -2.536891 -1.888467 -0.008398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510032 0.000000 3 C 2.495227 1.316303 0.000000 4 C 3.452582 3.889951 4.290188 0.000000 5 C 2.538799 2.894034 3.596256 1.315393 0.000000 6 C 1.558122 2.557521 3.600918 2.511550 1.510445 7 H 1.086885 2.137641 3.179729 4.416294 3.448740 8 H 2.208784 1.077390 2.075861 4.358071 3.186616 9 H 2.985687 2.824359 3.492507 2.065813 1.075213 10 H 2.165453 3.460560 4.402048 2.673749 2.143770 11 H 2.171708 2.938543 4.161005 3.281333 2.132234 12 H 1.083921 2.125882 2.596218 3.445648 2.910408 13 H 3.481063 2.093758 1.073516 4.997867 4.305862 14 H 2.741841 2.090861 1.074697 4.291499 3.876454 15 H 3.667941 4.415714 4.798300 1.075094 2.094575 16 H 4.348533 4.514791 4.721712 1.073529 2.089006 6 7 8 9 10 6 C 0.000000 7 H 2.165968 0.000000 8 H 2.881469 2.566932 0.000000 9 H 2.198398 3.855050 2.814057 0.000000 10 H 1.084353 2.562346 3.903213 3.060789 0.000000 11 H 1.086009 2.390931 2.874312 2.446491 1.751004 12 H 2.164033 1.753894 3.071617 3.549527 2.382661 13 H 4.483972 4.094010 2.423496 3.966652 5.365559 14 H 3.890799 3.467046 3.043510 4.010187 4.484258 15 H 2.777645 4.544495 5.024652 3.038685 2.517185 16 H 3.489560 5.359300 4.914195 2.403589 3.738222 11 12 13 14 15 11 H 0.000000 12 H 3.035717 0.000000 13 H 4.923741 3.668463 0.000000 14 H 4.652126 2.390211 1.825117 0.000000 15 H 3.656020 3.419000 5.625404 4.603557 0.000000 16 H 4.163702 4.335089 5.257839 4.728092 1.825217 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): 5.7207736 2.2556143 1.8368746 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 219.6851880003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000141 -0.000111 0.000110 Rot= 1.000000 0.000039 -0.000236 0.000086 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=4723041. 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) = -231.689267823 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=4699012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-08 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.10D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.19D-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 -0.000621036 -0.000873628 -0.001175225 2 6 0.001080741 0.001151487 -0.000387030 3 6 0.000441762 0.000182175 0.001146131 4 6 -0.001085708 0.001119685 -0.000928929 5 6 0.000000574 -0.001008099 -0.000286938 6 6 0.000261605 -0.000321899 0.001495521 7 1 -0.000183101 -0.000263890 -0.000331341 8 1 0.000212023 0.000256087 -0.000358265 9 1 0.000039602 -0.000203431 -0.000292714 10 1 0.000051412 0.000037654 0.000432286 11 1 0.000209841 -0.000302322 0.000068012 12 1 -0.000199809 -0.000197535 0.000202725 13 1 0.000081432 0.000211580 0.000053891 14 1 -0.000090743 -0.000126995 0.000426449 15 1 -0.000119834 0.000230188 0.000186614 16 1 -0.000078763 0.000108943 -0.000251187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495521 RMS 0.000558900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 23 Maximum DWI gradient std dev = 0.067507891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29077 NET REACTION COORDINATE UP TO THIS POINT = 16.27707 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695903 0.970663 -0.462922 2 6 0 1.522448 0.069175 0.422516 3 6 0 2.110761 -1.031794 0.004889 4 6 0 -2.179710 -0.925570 -0.345163 5 6 0 -1.367980 -0.216549 0.409037 6 6 0 -0.773122 1.119414 0.031476 7 1 0 1.149511 1.957431 -0.506873 8 1 0 1.613997 0.370024 1.453066 9 1 0 -1.059250 -0.607908 1.361658 10 1 0 -1.359779 1.585025 -0.752679 11 1 0 -0.793497 1.780253 0.893068 12 1 0 0.683953 0.565716 -1.468260 13 1 0 2.689935 -1.652090 0.662353 14 1 0 2.034621 -1.359446 -1.015810 15 1 0 -2.510340 -0.580820 -1.308353 16 1 0 -2.547991 -1.883627 -0.030594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509920 0.000000 3 C 2.496099 1.316304 0.000000 4 C 3.446552 3.909581 4.306039 0.000000 5 C 2.535626 2.904548 3.595776 1.315460 0.000000 6 C 1.557110 2.554517 3.597942 2.510440 1.510367 7 H 1.086923 2.137372 3.181410 4.406989 3.450049 8 H 2.207867 1.077463 2.075834 4.393678 3.213449 9 H 2.983545 2.829416 3.474115 2.066295 1.075156 10 H 2.165001 3.462098 4.412064 2.672348 2.143670 11 H 2.170820 2.917672 4.138984 3.282725 2.133433 12 H 1.083895 2.127125 2.599613 3.418457 2.889051 13 H 3.481558 2.093633 1.073530 5.025571 4.311800 14 H 2.743586 2.090947 1.074700 4.289360 3.861878 15 H 3.660854 4.436416 4.825201 1.075130 2.094543 16 H 4.342434 4.537314 4.736122 1.073526 2.089223 6 7 8 9 10 6 C 0.000000 7 H 2.165319 0.000000 8 H 2.877645 2.564561 0.000000 9 H 2.198839 3.866651 2.847974 0.000000 10 H 1.084371 2.548655 3.896779 3.060995 0.000000 11 H 1.086031 2.401355 2.845764 2.448165 1.751363 12 H 2.163067 1.754388 3.072039 3.524852 2.393301 13 H 4.480179 4.094953 2.423183 3.954205 5.374143 14 H 3.889085 3.470463 3.043574 3.973563 4.501234 15 H 2.775584 4.525439 5.053682 3.038973 2.514647 16 H 3.488878 5.352764 4.960074 2.404616 3.736950 11 12 13 14 15 11 H 0.000000 12 H 3.038722 0.000000 13 H 4.895765 3.671803 0.000000 14 H 4.636786 2.394841 1.825187 0.000000 15 H 3.656292 3.397591 5.663405 4.620445 0.000000 16 H 4.165984 4.302514 5.288635 4.716541 1.825210 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): 5.7602081 2.2441700 1.8334131 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 219.6684815885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000151 -0.000094 0.000115 Rot= 1.000000 0.000036 -0.000231 0.000086 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=4723027. 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) = -231.689680712 A.U. after 10 cycles NFock= 10 Conv=0.56D-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=4698993. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-05 6.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-08 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.07D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-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 -0.000537885 -0.000788739 -0.001011994 2 6 0.001057983 0.001084826 -0.000374619 3 6 0.000431569 0.000191996 0.001059034 4 6 -0.001095685 0.001087350 -0.000811161 5 6 -0.000032197 -0.000984846 -0.000308274 6 6 0.000253572 -0.000377829 0.001332141 7 1 -0.000174046 -0.000241411 -0.000284684 8 1 0.000199242 0.000226381 -0.000367560 9 1 0.000028245 -0.000184027 -0.000295877 10 1 0.000054738 0.000017277 0.000389267 11 1 0.000182692 -0.000281098 0.000049935 12 1 -0.000165098 -0.000171421 0.000188165 13 1 0.000072807 0.000200778 0.000036324 14 1 -0.000079884 -0.000102593 0.000429492 15 1 -0.000111416 0.000210163 0.000200912 16 1 -0.000084638 0.000113192 -0.000231103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332141 RMS 0.000522484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 23 Maximum DWI gradient std dev = 0.071073163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29076 NET REACTION COORDINATE UP TO THIS POINT = 16.56783 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690515 0.962494 -0.471404 2 6 0 1.532287 0.079709 0.418321 3 6 0 2.114973 -1.029730 0.015471 4 6 0 -2.191001 -0.915899 -0.352563 5 6 0 -1.367589 -0.224949 0.405864 6 6 0 -0.770192 1.114023 0.043643 7 1 0 1.139980 1.949890 -0.538387 8 1 0 1.639593 0.402566 1.440721 9 1 0 -1.049284 -0.635148 1.347281 10 1 0 -1.363840 1.595537 -0.725522 11 1 0 -0.774708 1.761240 0.915762 12 1 0 0.664056 0.540643 -1.469450 13 1 0 2.704874 -1.635138 0.677282 14 1 0 2.023437 -1.379496 -0.996590 15 1 0 -2.530603 -0.551159 -1.305254 16 1 0 -2.560593 -1.878030 -0.052309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509802 0.000000 3 C 2.497015 1.316307 0.000000 4 C 3.441746 3.930442 4.323172 0.000000 5 C 2.532867 2.915862 3.595597 1.315535 0.000000 6 C 1.556245 2.551784 3.594530 2.509235 1.510276 7 H 1.086948 2.137001 3.183631 4.398035 3.451006 8 H 2.206919 1.077522 2.075764 4.430313 3.241581 9 H 2.981104 2.835224 3.455710 2.066836 1.075104 10 H 2.164647 3.463188 4.420774 2.670319 2.143413 11 H 2.170047 2.897797 4.117074 3.283536 2.134585 12 H 1.083861 2.128372 2.603118 3.394157 2.868888 13 H 3.482070 2.093494 1.073543 5.054451 4.318246 14 H 2.745436 2.091047 1.074701 4.288494 3.846936 15 H 3.655415 4.458227 4.853320 1.075167 2.094502 16 H 4.337502 4.561349 4.752381 1.073521 2.089464 6 7 8 9 10 6 C 0.000000 7 H 2.164761 0.000000 8 H 2.874902 2.561385 0.000000 9 H 2.199310 3.876989 2.883686 0.000000 10 H 1.084385 2.535686 3.890553 3.061277 0.000000 11 H 1.086049 2.411674 2.819650 2.450363 1.751670 12 H 2.162240 1.754810 3.072432 3.500285 2.403870 13 H 4.476099 4.096238 2.422788 3.942408 5.381408 14 H 3.886397 3.474947 3.043611 3.935658 4.516408 15 H 2.773338 4.507385 5.083356 3.039293 2.511121 16 H 3.488141 5.346353 5.007177 2.405756 3.735117 11 12 13 14 15 11 H 0.000000 12 H 3.041240 0.000000 13 H 4.868239 3.675244 0.000000 14 H 4.620707 2.399676 1.825255 0.000000 15 H 3.655581 3.380065 5.702252 4.639041 0.000000 16 H 4.167834 4.272778 5.321319 4.706754 1.825201 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): 5.8025936 2.2318130 1.8292202 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 219.6399809296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000162 -0.000074 0.000121 Rot= 1.000000 0.000031 -0.000228 0.000086 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=4723055. 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) = -231.690061649 A.U. after 10 cycles NFock= 10 Conv=0.59D-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=4699031. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 6.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 2.03D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 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 -0.000447049 -0.000695554 -0.000850896 2 6 0.001021121 0.001007137 -0.000351158 3 6 0.000417847 0.000199896 0.000965744 4 6 -0.001096070 0.001044253 -0.000685047 5 6 -0.000060191 -0.000957529 -0.000334269 6 6 0.000240450 -0.000420438 0.001162225 7 1 -0.000161885 -0.000216865 -0.000239152 8 1 0.000183007 0.000193780 -0.000371231 9 1 0.000017145 -0.000162957 -0.000300549 10 1 0.000056500 -0.000000528 0.000345073 11 1 0.000155491 -0.000258505 0.000033786 12 1 -0.000131159 -0.000146253 0.000170497 13 1 0.000063381 0.000187257 0.000019695 14 1 -0.000067264 -0.000076358 0.000427044 15 1 -0.000102336 0.000187373 0.000216958 16 1 -0.000088988 0.000115292 -0.000208720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162225 RMS 0.000483952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 23 Maximum DWI gradient std dev = 0.075686503 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29075 NET REACTION COORDINATE UP TO THIS POINT = 16.85857 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685642 0.954672 -0.479181 2 6 0 1.542576 0.090357 0.413993 3 6 0 2.119455 -1.027409 0.026064 4 6 0 -2.203418 -0.905927 -0.359357 5 6 0 -1.367320 -0.233736 0.402187 6 6 0 -0.767200 1.107906 0.055094 7 1 0 1.130038 1.942689 -0.567590 8 1 0 1.665829 0.434970 1.427501 9 1 0 -1.039044 -0.662862 1.331613 10 1 0 -1.367126 1.604373 -0.699573 11 1 0 -0.757043 1.741775 0.936936 12 1 0 0.646129 0.517180 -1.469990 13 1 0 2.720074 -1.618014 0.691615 14 1 0 2.012394 -1.399063 -0.976625 15 1 0 -2.552403 -0.521022 -1.300699 16 1 0 -2.574762 -1.871699 -0.073304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509681 0.000000 3 C 2.497946 1.316312 0.000000 4 C 3.438437 3.952609 4.341720 0.000000 5 C 2.530568 2.927912 3.595690 1.315617 0.000000 6 C 1.555532 2.549368 3.590708 2.507990 1.510172 7 H 1.086960 2.136546 3.186354 4.389749 3.451679 8 H 2.205967 1.077565 2.075658 4.467878 3.270845 9 H 2.978243 2.841500 3.437072 2.067420 1.075057 10 H 2.164380 3.463905 4.428213 2.667721 2.143016 11 H 2.169391 2.879045 4.095401 3.283703 2.135659 12 H 1.083819 2.129598 2.606649 3.373227 2.850070 13 H 3.482584 2.093348 1.073553 5.084524 4.325134 14 H 2.747324 2.091153 1.074698 4.289204 3.831654 15 H 3.652054 4.481384 4.882927 1.075205 2.094462 16 H 4.333975 4.586893 4.770574 1.073516 2.089720 6 7 8 9 10 6 C 0.000000 7 H 2.164280 0.000000 8 H 2.873320 2.557474 0.000000 9 H 2.199777 3.885973 2.920748 0.000000 10 H 1.084395 2.523431 3.884683 3.061651 0.000000 11 H 1.086066 2.421784 2.796194 2.453075 1.751925 12 H 2.161559 1.755155 3.072783 3.475814 2.414276 13 H 4.471787 4.097856 2.422335 3.931015 5.387429 14 H 3.882715 3.480398 3.043617 3.896309 4.529739 15 H 2.771016 4.490845 5.113753 3.039644 2.506698 16 H 3.487379 5.340357 5.055269 2.406970 3.732783 11 12 13 14 15 11 H 0.000000 12 H 3.043324 0.000000 13 H 4.841354 3.678701 0.000000 14 H 4.603950 2.404594 1.825316 0.000000 15 H 3.653844 3.367065 5.742100 4.659758 0.000000 16 H 4.169158 4.246365 5.355814 4.699082 1.825191 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): 5.8481304 2.2185076 1.8242089 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 219.5984424183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000174 -0.000052 0.000129 Rot= 1.000000 0.000022 -0.000224 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=4723027. 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) = -231.690409524 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=4698997. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 1.98D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 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 -0.000353750 -0.000598854 -0.000697929 2 6 0.000969868 0.000920782 -0.000318453 3 6 0.000401628 0.000205990 0.000869980 4 6 -0.001084546 0.000993824 -0.000554738 5 6 -0.000082818 -0.000927108 -0.000363807 6 6 0.000223630 -0.000448933 0.000992201 7 1 -0.000147107 -0.000191053 -0.000196289 8 1 0.000163769 0.000159852 -0.000367801 9 1 0.000006108 -0.000140420 -0.000307460 10 1 0.000056590 -0.000015307 0.000301113 11 1 0.000129333 -0.000235144 0.000019983 12 1 -0.000099426 -0.000122863 0.000150204 13 1 0.000053706 0.000171522 0.000005145 14 1 -0.000053250 -0.000049770 0.000417809 15 1 -0.000092115 0.000162355 0.000235098 16 1 -0.000091620 0.000115126 -0.000185056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084546 RMS 0.000444847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000278 at pt 30 Maximum DWI gradient std dev = 0.081367519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29073 NET REACTION COORDINATE UP TO THIS POINT = 17.14930 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681386 0.947275 -0.486228 2 6 0 1.553243 0.101048 0.409621 3 6 0 2.124244 -1.024802 0.036639 4 6 0 -2.217069 -0.895682 -0.365398 5 6 0 -1.367113 -0.242938 0.397876 6 6 0 -0.764165 1.101084 0.065716 7 1 0 1.119881 1.935972 -0.594304 8 1 0 1.692398 0.466938 1.413593 9 1 0 -1.028275 -0.691115 1.314387 10 1 0 -1.369665 1.611557 -0.675039 11 1 0 -0.740653 1.721899 0.956565 12 1 0 0.630396 0.495471 -1.470013 13 1 0 2.735444 -1.600851 0.705319 14 1 0 2.001743 -1.417875 -0.956055 15 1 0 -2.576076 -0.490443 -1.294400 16 1 0 -2.590519 -1.864671 -0.093327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509563 0.000000 3 C 2.498864 1.316320 0.000000 4 C 3.436878 3.976101 4.361800 0.000000 5 C 2.528753 2.940568 3.596022 1.315708 0.000000 6 C 1.554965 2.547297 3.586522 2.506764 1.510057 7 H 1.086959 2.136027 3.189517 4.382454 3.452131 8 H 2.205037 1.077590 2.075520 4.506160 3.300941 9 H 2.974807 2.847870 3.417947 2.068032 1.075019 10 H 2.164193 3.464320 4.434442 2.664624 2.142500 11 H 2.168845 2.861514 4.074097 3.283157 2.136625 12 H 1.083771 2.130783 2.610136 3.356120 2.832720 13 H 3.483086 2.093203 1.073560 5.115768 4.332369 14 H 2.749185 2.091256 1.074688 4.291845 3.816123 15 H 3.651196 4.506088 4.914287 1.075244 2.094433 16 H 4.332063 4.613867 4.790747 1.073511 2.089981 6 7 8 9 10 6 C 0.000000 7 H 2.163861 0.000000 8 H 2.872911 2.552937 0.000000 9 H 2.200207 3.893490 2.958545 0.000000 10 H 1.084404 2.511893 3.879274 3.062134 0.000000 11 H 1.086083 2.431586 2.775525 2.456298 1.752131 12 H 2.161026 1.755422 3.073084 3.451385 2.424434 13 H 4.467304 4.099778 2.421848 3.919715 5.392298 14 H 3.878069 3.486666 3.043591 3.855399 4.541236 15 H 2.768735 4.476352 5.144869 3.040021 2.501488 16 H 3.486627 5.335067 5.103977 2.408214 3.730018 11 12 13 14 15 11 H 0.000000 12 H 3.045026 0.000000 13 H 4.815293 3.682100 0.000000 14 H 4.586615 2.409489 1.825366 0.000000 15 H 3.651038 3.359216 5.783090 4.683059 0.000000 16 H 4.169863 4.223722 5.391967 4.693910 1.825182 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): 5.8970102 2.2042523 1.8183161 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 219.5432050958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000186 -0.000030 0.000138 Rot= 1.000000 0.000009 -0.000222 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=4723013. 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) = -231.690724374 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4698978. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 7.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-08 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 1.92D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 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 -0.000263247 -0.000503561 -0.000558261 2 6 0.000904661 0.000828312 -0.000278998 3 6 0.000384479 0.000210406 0.000775239 4 6 -0.001058995 0.000939890 -0.000424459 5 6 -0.000100595 -0.000894551 -0.000395244 6 6 0.000204535 -0.000463293 0.000827974 7 1 -0.000130394 -0.000164888 -0.000157369 8 1 0.000142304 0.000126505 -0.000355779 9 1 -0.000005409 -0.000116431 -0.000317256 10 1 0.000055057 -0.000026853 0.000258733 11 1 0.000105162 -0.000211652 0.000008643 12 1 -0.000071105 -0.000101845 0.000128099 13 1 0.000044407 0.000154284 -0.000006319 14 1 -0.000038380 -0.000024625 0.000400459 15 1 -0.000079989 0.000135534 0.000255723 16 1 -0.000092492 0.000112768 -0.000161184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058995 RMS 0.000406554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000265 at pt 37 Maximum DWI gradient std dev = 0.088109989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 17.44001 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677835 0.940373 -0.492536 2 6 0 1.564172 0.111686 0.405311 3 6 0 2.129387 -1.021883 0.047156 4 6 0 -2.232028 -0.885197 -0.370530 5 6 0 -1.366896 -0.252568 0.392802 6 6 0 -0.761109 1.093598 0.075395 7 1 0 1.109731 1.929858 -0.618382 8 1 0 1.718867 0.498106 1.399271 9 1 0 -1.016708 -0.719953 1.295315 10 1 0 -1.371497 1.617144 -0.652114 11 1 0 -0.725663 1.701668 0.974626 12 1 0 0.617037 0.475640 -1.469664 13 1 0 2.750872 -1.583792 0.718388 14 1 0 1.991832 -1.435625 -0.935093 15 1 0 -2.601928 -0.459459 -1.286038 16 1 0 -2.607827 -1.857008 -0.112122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509451 0.000000 3 C 2.499744 1.316329 0.000000 4 C 3.437280 4.000854 4.383501 0.000000 5 C 2.527420 2.953640 3.596569 1.315807 0.000000 6 C 1.554536 2.545569 3.582042 2.505609 1.509929 7 H 1.086946 2.135466 3.193026 4.376450 3.452413 8 H 2.204151 1.077593 2.075357 4.544809 3.331429 9 H 2.970617 2.853887 3.398084 2.068658 1.074993 10 H 2.164081 3.464492 4.439553 2.661111 2.141890 11 H 2.168395 2.845260 4.053300 3.281836 2.137460 12 H 1.083721 2.131913 2.613526 3.343223 2.816923 13 H 3.483566 2.093065 1.073563 5.148113 4.339836 14 H 2.750967 2.091351 1.074670 4.296824 3.800524 15 H 3.653221 4.532467 4.947633 1.075283 2.094425 16 H 4.331932 4.642097 4.812899 1.073507 2.090236 6 7 8 9 10 6 C 0.000000 7 H 2.163492 0.000000 8 H 2.873593 2.547918 0.000000 9 H 2.200568 3.899420 2.996305 0.000000 10 H 1.084410 2.501084 3.874375 3.062740 0.000000 11 H 1.086104 2.440986 2.757646 2.460040 1.752292 12 H 2.160640 1.755613 3.073323 3.426904 2.434274 13 H 4.462719 4.101955 2.421349 3.908161 5.396128 14 H 3.872563 3.493550 3.043530 3.812902 4.550985 15 H 2.766605 4.464416 5.176590 3.040422 2.495617 16 H 3.485915 5.330750 5.152781 2.409447 3.726907 11 12 13 14 15 11 H 0.000000 12 H 3.046398 0.000000 13 H 4.790219 3.685387 0.000000 14 H 4.568853 2.414283 1.825402 0.000000 15 H 3.647114 3.357063 5.825317 4.709427 0.000000 16 H 4.169861 4.205225 5.429553 4.691664 1.825173 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): 5.9494044 2.1890833 1.8115103 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 219.4743046040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000197 -0.000007 0.000151 Rot= 1.000000 -0.000009 -0.000220 0.000082 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=4723027. 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) = -231.691007224 A.U. after 10 cycles NFock= 10 Conv=0.72D-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=4698997. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 7.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-08 4.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 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 -0.000180209 -0.000414298 -0.000435744 2 6 0.000826988 0.000732515 -0.000235638 3 6 0.000368266 0.000213198 0.000684457 4 6 -0.001017841 0.000886148 -0.000298271 5 6 -0.000115277 -0.000860745 -0.000426560 6 6 0.000184461 -0.000464271 0.000674545 7 1 -0.000112579 -0.000139332 -0.000123298 8 1 0.000119728 0.000095821 -0.000334062 9 1 -0.000018276 -0.000090827 -0.000330331 10 1 0.000052116 -0.000035194 0.000219102 11 1 0.000083672 -0.000188654 -0.000000399 12 1 -0.000047046 -0.000083516 0.000105277 13 1 0.000036116 0.000136397 -0.000014000 14 1 -0.000023386 -0.000002867 0.000373971 15 1 -0.000065000 0.000107149 0.000279068 16 1 -0.000091734 0.000108476 -0.000138117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017841 RMS 0.000370213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000275 at pt 41 Maximum DWI gradient std dev = 0.095955107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 17.73070 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675053 0.934014 -0.498115 2 6 0 1.575200 0.122145 0.401187 3 6 0 2.134951 -1.018622 0.057562 4 6 0 -2.248317 -0.874501 -0.374592 5 6 0 -1.366598 -0.262610 0.386843 6 6 0 -0.758053 1.085515 0.084024 7 1 0 1.099816 1.924427 -0.639737 8 1 0 1.744688 0.528062 1.384892 9 1 0 -1.004103 -0.749375 1.274108 10 1 0 -1.372675 1.621223 -0.630966 11 1 0 -0.712154 1.681163 0.991096 12 1 0 0.606170 0.457767 -1.469089 13 1 0 2.766248 -1.566974 0.730844 14 1 0 1.983101 -1.451987 -0.914032 15 1 0 -2.630180 -0.428118 -1.275282 16 1 0 -2.626594 -1.848781 -0.129448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509352 0.000000 3 C 2.500573 1.316339 0.000000 4 C 3.439779 4.026714 4.406878 0.000000 5 C 2.526539 2.966887 3.597336 1.315912 0.000000 6 C 1.554230 2.544159 3.577368 2.504572 1.509790 7 H 1.086922 2.134885 3.196759 4.371991 3.452564 8 H 2.203323 1.077576 2.075173 4.583346 3.361751 9 H 2.965491 2.859081 3.377298 2.069284 1.074980 10 H 2.164046 3.464469 4.443680 2.657276 2.141214 11 H 2.168023 2.830286 4.033154 3.279683 2.138146 12 H 1.083672 2.132978 2.616784 3.334810 2.802720 13 H 3.484018 2.092938 1.073562 5.181445 4.347427 14 H 2.752631 2.091429 1.074644 4.304577 3.785152 15 H 3.658409 4.560544 4.983136 1.075323 2.094443 16 H 4.333675 4.671317 4.836988 1.073504 2.090475 6 7 8 9 10 6 C 0.000000 7 H 2.163165 0.000000 8 H 2.875191 2.542601 0.000000 9 H 2.200832 3.903652 3.033146 0.000000 10 H 1.084414 2.491028 3.869966 3.063476 0.000000 11 H 1.086131 2.449904 2.742406 2.464314 1.752416 12 H 2.160401 1.755734 3.073495 3.402249 2.443748 13 H 4.458113 4.104311 2.420856 3.896043 5.399056 14 H 3.866388 3.500800 3.043434 3.768953 4.559164 15 H 2.764717 4.455475 5.208674 3.040843 2.489230 16 H 3.485270 5.327629 5.201031 2.410631 3.723542 11 12 13 14 15 11 H 0.000000 12 H 3.047488 0.000000 13 H 4.766278 3.688526 0.000000 14 H 4.550883 2.418923 1.825421 0.000000 15 H 3.642027 3.360999 5.868813 4.739321 0.000000 16 H 4.169077 4.191129 5.468296 4.692793 1.825166 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): 6.0054484 2.1730712 1.8037963 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 219.3924576512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000206 0.000015 0.000166 Rot= 1.000000 -0.000033 -0.000217 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=4723013. 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) = -231.691259868 A.U. after 10 cycles NFock= 10 Conv=0.69D-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=4698978. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 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= 1.25D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 7.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 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 -0.000108182 -0.000334892 -0.000332488 2 6 0.000739551 0.000636382 -0.000191214 3 6 0.000354779 0.000214254 0.000599695 4 6 -0.000960440 0.000835526 -0.000179887 5 6 -0.000129602 -0.000826286 -0.000455581 6 6 0.000164482 -0.000453336 0.000535676 7 1 -0.000094568 -0.000115301 -0.000094536 8 1 0.000097383 0.000069749 -0.000302446 9 1 -0.000033504 -0.000063376 -0.000346510 10 1 0.000048121 -0.000040560 0.000183102 11 1 0.000065247 -0.000166704 -0.000007485 12 1 -0.000027647 -0.000067926 0.000083007 13 1 0.000029345 0.000118775 -0.000017700 14 1 -0.000009134 0.000013749 0.000338149 15 1 -0.000046208 0.000077281 0.000304910 16 1 -0.000089622 0.000102666 -0.000116692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960440 RMS 0.000336683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000285 at pt 15 Maximum DWI gradient std dev = 0.105165550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 18.02137 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673070 0.928212 -0.502996 2 6 0 1.586135 0.132280 0.397387 3 6 0 2.141023 -1.014993 0.067786 4 6 0 -2.265903 -0.863629 -0.377439 5 6 0 -1.366171 -0.273015 0.379902 6 6 0 -0.755022 1.076925 0.091511 7 1 0 1.090363 1.919706 -0.658351 8 1 0 1.769237 0.556379 1.370889 9 1 0 -0.990315 -0.779319 1.250520 10 1 0 -1.373258 1.623919 -0.611727 11 1 0 -0.700166 1.660484 1.005957 12 1 0 0.597831 0.441869 -1.468427 13 1 0 2.781478 -1.550520 0.742732 14 1 0 1.976057 -1.466643 -0.893247 15 1 0 -2.660913 -0.396493 -1.261834 16 1 0 -2.646681 -1.840067 -0.145096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509267 0.000000 3 C 2.501345 1.316348 0.000000 4 C 3.444420 4.053442 4.431945 0.000000 5 C 2.526056 2.980047 3.598382 1.316020 0.000000 6 C 1.554027 2.543016 3.572640 2.503683 1.509639 7 H 1.086889 2.134307 3.200565 4.369255 3.452615 8 H 2.202564 1.077540 2.074973 4.621193 3.391272 9 H 2.959280 2.863031 3.355545 2.069899 1.074983 10 H 2.164090 3.464290 4.446995 2.653225 2.140498 11 H 2.167704 2.816547 4.013813 3.276655 2.138673 12 H 1.083627 2.133976 2.619893 3.330999 2.790104 13 H 3.484442 2.092826 1.073557 5.215617 4.355072 14 H 2.754160 2.091490 1.074609 4.315543 3.770429 15 H 3.666896 4.590211 5.020859 1.075362 2.094493 16 H 4.337305 4.701189 4.862940 1.073502 2.090690 6 7 8 9 10 6 C 0.000000 7 H 2.162873 0.000000 8 H 2.877439 2.537192 0.000000 9 H 2.200979 3.906117 3.068176 0.000000 10 H 1.084418 2.481751 3.865964 3.064337 0.000000 11 H 1.086168 2.458274 2.729500 2.469137 1.752511 12 H 2.160304 1.755794 3.073600 3.377304 2.452828 13 H 4.453581 4.106747 2.420379 3.883172 5.401245 14 H 3.859828 3.508131 3.043305 3.723911 4.566041 15 H 2.763137 4.449836 5.240746 3.041279 2.482490 16 H 3.484710 5.325864 5.247999 2.411738 3.720020 11 12 13 14 15 11 H 0.000000 12 H 3.048343 0.000000 13 H 4.743593 3.691497 0.000000 14 H 4.532997 2.423377 1.825422 0.000000 15 H 3.635734 3.371193 5.913517 4.773108 0.000000 16 H 4.167458 4.181542 5.507903 4.697753 1.825161 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): 6.0652230 2.1563109 1.7952140 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 219.2988889135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000212 0.000037 0.000182 Rot= 1.000000 -0.000062 -0.000215 0.000075 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) = -231.691484606 A.U. after 10 cycles NFock= 10 Conv=0.63D-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=4698874. 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 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.92D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 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 -0.000049228 -0.000267915 -0.000248752 2 6 0.000646119 0.000542890 -0.000148186 3 6 0.000345230 0.000213299 0.000521994 4 6 -0.000887347 0.000789638 -0.000072510 5 6 -0.000146574 -0.000791265 -0.000480159 6 6 0.000145354 -0.000432486 0.000413711 7 1 -0.000077240 -0.000093581 -0.000071095 8 1 0.000076584 0.000049661 -0.000262126 9 1 -0.000051887 -0.000034016 -0.000364727 10 1 0.000043499 -0.000043332 0.000151267 11 1 0.000049946 -0.000146226 -0.000013025 12 1 -0.000012845 -0.000054916 0.000062549 13 1 0.000024365 0.000102260 -0.000017807 14 1 0.000003538 0.000024114 0.000294131 15 1 -0.000023018 0.000046032 0.000332202 16 1 -0.000086497 0.000095841 -0.000097467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887347 RMS 0.000306532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 13 Maximum DWI gradient std dev = 0.116469297 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 18.31202 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671883 0.922946 -0.507223 2 6 0 1.596773 0.141938 0.394048 3 6 0 2.147711 -1.010976 0.077739 4 6 0 -2.284688 -0.852615 -0.378953 5 6 0 -1.365601 -0.283697 0.371919 6 6 0 -0.752042 1.067938 0.097789 7 1 0 1.081570 1.915663 -0.674287 8 1 0 1.791880 0.582650 1.357733 9 1 0 -0.975347 -0.809639 1.224392 10 1 0 -1.373306 1.625392 -0.594485 11 1 0 -0.689687 1.639751 1.019206 12 1 0 0.591973 0.427884 -1.467791 13 1 0 2.796515 -1.534515 0.754102 14 1 0 1.971235 -1.479317 -0.873161 15 1 0 -2.694027 -0.364691 -1.245471 16 1 0 -2.667918 -1.830940 -0.158904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509200 0.000000 3 C 2.502060 1.316357 0.000000 4 C 3.451141 4.080735 4.458677 0.000000 5 C 2.525909 2.992877 3.599838 1.316129 0.000000 6 C 1.553906 2.542081 3.568032 2.502960 1.509477 7 H 1.086850 2.133746 3.204281 4.368327 3.452591 8 H 2.201876 1.077489 2.074763 4.657732 3.419368 9 H 2.951899 2.865444 3.332993 2.070492 1.074999 10 H 2.164219 3.463986 4.449706 2.649073 2.139770 11 H 2.167410 2.803955 3.995440 3.272730 2.139040 12 H 1.083588 2.134908 2.622843 3.331729 2.779025 13 H 3.484841 2.092729 1.073549 5.250469 4.362776 14 H 2.755557 2.091533 1.074569 4.330112 3.756887 15 H 3.678636 4.621218 5.060731 1.075399 2.094571 16 H 4.342750 4.731341 4.890666 1.073502 2.090875 6 7 8 9 10 6 C 0.000000 7 H 2.162608 0.000000 8 H 2.880018 2.531910 0.000000 9 H 2.200999 3.906810 3.100612 0.000000 10 H 1.084419 2.473266 3.862236 3.065299 0.000000 11 H 1.086217 2.466049 2.718499 2.474513 1.752580 12 H 2.160344 1.755803 3.073649 3.351986 2.461506 13 H 4.449244 4.109143 2.419928 3.869569 5.402879 14 H 3.853244 3.515245 3.043151 3.678388 4.571962 15 H 2.761898 4.447629 5.272332 3.041721 2.475584 16 H 3.484245 5.325534 5.292957 2.412749 3.716447 11 12 13 14 15 11 H 0.000000 12 H 3.049004 0.000000 13 H 4.722272 3.694296 0.000000 14 H 4.515545 2.427626 1.825409 0.000000 15 H 3.628213 3.387535 5.959265 4.810995 0.000000 16 H 4.164977 4.176405 5.548105 4.706966 1.825157 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): 6.1287372 2.1389058 1.7858321 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 219.1950396000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000214 0.000057 0.000200 Rot= 1.000000 -0.000096 -0.000211 0.000069 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=4722971. 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) = -231.691683973 A.U. after 10 cycles NFock= 10 Conv=0.55D-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=4698925. 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 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 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 -0.000003882 -0.000214410 -0.000183171 2 6 0.000551065 0.000454622 -0.000108387 3 6 0.000339787 0.000210042 0.000451446 4 6 -0.000800363 0.000748528 0.000021286 5 6 -0.000168472 -0.000755166 -0.000498325 6 6 0.000127476 -0.000403965 0.000309611 7 1 -0.000061331 -0.000074735 -0.000052605 8 1 0.000058313 0.000035934 -0.000215861 9 1 -0.000073585 -0.000003126 -0.000382869 10 1 0.000038675 -0.000043972 0.000123782 11 1 0.000037558 -0.000127479 -0.000017384 12 1 -0.000002189 -0.000044195 0.000044943 13 1 0.000021127 0.000087485 -0.000015230 14 1 0.000014023 0.000028164 0.000244587 15 1 0.000004459 0.000013782 0.000358864 16 1 -0.000082661 0.000088492 -0.000080687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800363 RMS 0.000280031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000422 at pt 13 Maximum DWI gradient std dev = 0.131006775 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 18.60265 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671449 0.918151 -0.510850 2 6 0 1.606923 0.150976 0.391296 3 6 0 2.155136 -1.006556 0.087323 4 6 0 -2.304515 -0.841495 -0.379068 5 6 0 -1.364928 -0.294540 0.362885 6 6 0 -0.749144 1.058674 0.102825 7 1 0 1.073596 1.912211 -0.687689 8 1 0 1.812049 0.606539 1.345886 9 1 0 -0.959379 -0.840109 1.195692 10 1 0 -1.372877 1.625830 -0.579274 11 1 0 -0.680668 1.619097 1.030852 12 1 0 0.588465 0.415667 -1.467260 13 1 0 2.811366 -1.519004 0.764999 14 1 0 1.969139 -1.489805 -0.854210 15 1 0 -2.729227 -0.332859 -1.226097 16 1 0 -2.690119 -1.821459 -0.170770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509151 0.000000 3 C 2.502725 1.316365 0.000000 4 C 3.459780 4.108260 4.487009 0.000000 5 C 2.526038 3.005194 3.601910 1.316235 0.000000 6 C 1.553843 2.541296 3.563742 2.502407 1.509309 7 H 1.086807 2.133212 3.207736 4.369184 3.452515 8 H 2.201258 1.077430 2.074551 4.692372 3.445492 9 H 2.943359 2.866217 3.310043 2.071053 1.075027 10 H 2.164431 3.463583 4.452043 2.644943 2.139054 11 H 2.167116 2.792397 3.978201 3.267914 2.139252 12 H 1.083557 2.135778 2.625625 3.336757 2.769399 13 H 3.485220 2.092647 1.073539 5.285844 4.370634 14 H 2.756836 2.091566 1.074528 4.348584 3.745128 15 H 3.693399 4.653197 5.102542 1.075430 2.094670 16 H 4.349857 4.761405 4.920079 1.073503 2.091028 6 7 8 9 10 6 C 0.000000 7 H 2.162364 0.000000 8 H 2.882592 2.526958 0.000000 9 H 2.200894 3.905813 3.129881 0.000000 10 H 1.084420 2.465563 3.858620 3.066324 0.000000 11 H 1.086277 2.473205 2.708903 2.480432 1.752628 12 H 2.160514 1.755770 3.073659 3.326275 2.469793 13 H 4.445237 4.111372 2.419503 3.855504 5.404160 14 H 3.847042 3.521852 3.042985 3.633238 4.577319 15 H 2.761000 4.448784 5.302900 3.042158 2.468710 16 H 3.483878 5.326635 5.335254 2.413655 3.712924 11 12 13 14 15 11 H 0.000000 12 H 3.049509 0.000000 13 H 4.702410 3.696921 0.000000 14 H 4.498912 2.431649 1.825387 0.000000 15 H 3.619467 3.409623 6.005795 4.852985 0.000000 16 H 4.161636 4.175491 5.588693 4.720781 1.825150 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): 6.1959193 2.1209543 1.7757391 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 219.0822695214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000210 0.000075 0.000218 Rot= 1.000000 -0.000132 -0.000206 0.000061 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=4722971. 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) = -231.691860479 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.90D-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= 1.27D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.88D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 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 0.000028582 -0.000173890 -0.000133289 2 6 0.000458700 0.000373334 -0.000072973 3 6 0.000337308 0.000204389 0.000387480 4 6 -0.000702311 0.000710833 0.000099648 5 6 -0.000196013 -0.000716978 -0.000508393 6 6 0.000110933 -0.000369960 0.000223159 7 1 -0.000047360 -0.000059046 -0.000038436 8 1 0.000043005 0.000027797 -0.000167604 9 1 -0.000097856 0.000028308 -0.000398031 10 1 0.000034008 -0.000042971 0.000100539 11 1 0.000027697 -0.000110551 -0.000020832 12 1 0.000005001 -0.000035423 0.000030837 13 1 0.000019279 0.000074769 -0.000011168 14 1 0.000022093 0.000026999 0.000193387 15 1 0.000035224 -0.000018624 0.000381987 16 1 -0.000078290 0.000081016 -0.000066309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716978 RMS 0.000257098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000446 at pt 15 Maximum DWI gradient std dev = 0.150091923 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 18.89328 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671699 0.913728 -0.513935 2 6 0 1.616429 0.159268 0.389233 3 6 0 2.163421 -1.001729 0.096439 4 6 0 -2.325186 -0.830304 -0.377770 5 6 0 -1.364239 -0.305405 0.352844 6 6 0 -0.746358 1.049253 0.106626 7 1 0 1.066543 1.909213 -0.698774 8 1 0 1.829295 0.627805 1.335747 9 1 0 -0.942754 -0.870446 1.164531 10 1 0 -1.372020 1.625434 -0.566077 11 1 0 -0.673023 1.598656 1.040934 12 1 0 0.587104 0.404998 -1.466870 13 1 0 2.826096 -1.503987 0.775455 14 1 0 1.970193 -1.497986 -0.836791 15 1 0 -2.766050 -0.301175 -1.203759 16 1 0 -2.713105 -1.811670 -0.180661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509118 0.000000 3 C 2.503351 1.316374 0.000000 4 C 3.470088 4.135683 4.516840 0.000000 5 C 2.526388 3.016890 3.604857 1.316334 0.000000 6 C 1.553818 2.540611 3.559978 2.502013 1.509138 7 H 1.086765 2.132708 3.210777 4.371707 3.452410 8 H 2.200705 1.077371 2.074344 4.724609 3.469242 9 H 2.933766 2.865452 3.287305 2.071575 1.075062 10 H 2.164724 3.463104 4.454240 2.640954 2.138367 11 H 2.166800 2.781752 3.962257 3.262240 2.139321 12 H 1.083536 2.136590 2.628230 3.345675 2.761118 13 H 3.485584 2.092577 1.073529 5.321605 4.378825 14 H 2.758023 2.091596 1.074490 4.371130 3.735762 15 H 3.710790 4.685696 5.145966 1.075451 2.094779 16 H 4.358413 4.791058 4.951090 1.073505 2.091148 6 7 8 9 10 6 C 0.000000 7 H 2.162132 0.000000 8 H 2.884848 2.522513 0.000000 9 H 2.200677 3.903292 3.155682 0.000000 10 H 1.084420 2.458603 3.854946 3.067359 0.000000 11 H 1.086349 2.479742 2.700196 2.486865 1.752655 12 H 2.160804 1.755704 3.073653 3.300226 2.477712 13 H 4.441711 4.113309 2.419107 3.841482 5.405290 14 H 3.841629 3.527696 3.042822 3.589478 4.582513 15 H 2.760419 4.453043 5.331912 3.042577 2.462068 16 H 3.483605 5.329086 5.374377 2.414453 3.709548 11 12 13 14 15 11 H 0.000000 12 H 3.049889 0.000000 13 H 4.684091 3.699369 0.000000 14 H 4.483485 2.435423 1.825361 0.000000 15 H 3.609538 3.436793 6.052779 4.898879 0.000000 16 H 4.157470 4.178436 5.629526 4.739428 1.825138 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): 6.2666209 2.1025417 1.7650348 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 218.9616706232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000200 0.000092 0.000234 Rot= 1.000000 -0.000169 -0.000199 0.000053 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=4722971. 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) = -231.692016393 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698925. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 1.85D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 289 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 0.000049705 -0.000144615 -0.000096165 2 6 0.000372678 0.000299720 -0.000042543 3 6 0.000335432 0.000196588 0.000329239 4 6 -0.000596589 0.000674339 0.000161504 5 6 -0.000228078 -0.000675565 -0.000509057 6 6 0.000095597 -0.000332362 0.000153276 7 1 -0.000035575 -0.000046483 -0.000027838 8 1 0.000030549 0.000023563 -0.000121640 9 1 -0.000123139 0.000058830 -0.000407223 10 1 0.000029743 -0.000040801 0.000081228 11 1 0.000019912 -0.000095380 -0.000023533 12 1 0.000009472 -0.000028269 0.000020388 13 1 0.000018279 0.000064107 -0.000006796 14 1 0.000027883 0.000022589 0.000144758 15 1 0.000067536 -0.000049936 0.000398517 16 1 -0.000073406 0.000073676 -0.000054112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675565 RMS 0.000237254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000477 at pt 15 Maximum DWI gradient std dev = 0.173566130 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 19.18392 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672541 0.909560 -0.516536 2 6 0 1.625180 0.166721 0.387927 3 6 0 2.172674 -0.996495 0.105001 4 6 0 -2.346478 -0.819077 -0.375108 5 6 0 -1.363653 -0.316145 0.341884 6 6 0 -0.743714 1.039785 0.109237 7 1 0 1.060460 1.906507 -0.707809 8 1 0 1.843320 0.646320 1.327615 9 1 0 -0.925922 -0.900349 1.131150 10 1 0 -1.370775 1.624403 -0.554827 11 1 0 -0.666643 1.578555 1.049513 12 1 0 0.587636 0.395608 -1.466624 13 1 0 2.840808 -1.489426 0.785485 14 1 0 1.974698 -1.503825 -0.821221 15 1 0 -2.803928 -0.269821 -1.178647 16 1 0 -2.736703 -1.801605 -0.188608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509101 0.000000 3 C 2.503947 1.316385 0.000000 4 C 3.481761 4.162702 4.548045 0.000000 5 C 2.526919 3.027937 3.608960 1.316421 0.000000 6 C 1.553811 2.539994 3.556933 2.501761 1.508971 7 H 1.086725 2.132230 3.213270 4.375697 3.452298 8 H 2.200207 1.077317 2.074151 4.754058 3.490370 9 H 2.923307 2.863414 3.265505 2.072052 1.075102 10 H 2.165088 3.462567 4.456513 2.637212 2.137725 11 H 2.166444 2.771899 3.947747 3.255769 2.139264 12 H 1.083523 2.137345 2.630646 3.357959 2.754055 13 H 3.485939 2.092516 1.073519 5.357637 4.387580 14 H 2.759144 2.091632 1.074460 4.397779 3.729341 15 H 3.730304 4.718233 5.190604 1.075462 2.094888 16 H 4.368168 4.820033 4.983612 1.073508 2.091239 6 7 8 9 10 6 C 0.000000 7 H 2.161901 0.000000 8 H 2.886522 2.518708 0.000000 9 H 2.200370 3.899478 3.177969 0.000000 10 H 1.084419 2.452323 3.851057 3.068353 0.000000 11 H 1.086431 2.485683 2.691899 2.493763 1.752659 12 H 2.161202 1.755614 3.073657 3.273957 2.485294 13 H 4.438808 4.114842 2.418739 3.828152 5.406459 14 H 3.837378 3.532571 3.042676 3.548173 4.587915 15 H 2.760107 4.459999 5.358879 3.042966 2.455842 16 H 3.483419 5.332740 5.409980 2.415150 3.706400 11 12 13 14 15 11 H 0.000000 12 H 3.050168 0.000000 13 H 4.667379 3.701638 0.000000 14 H 4.469608 2.438920 1.825337 0.000000 15 H 3.598497 3.468203 6.099860 4.948312 0.000000 16 H 4.152538 4.184770 5.670532 4.763000 1.825119 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): 6.3406340 2.0837397 1.7538246 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 218.8340364355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000186 0.000107 0.000248 Rot= 1.000000 -0.000204 -0.000190 0.000044 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=4722915. 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) = -231.692153587 A.U. after 10 cycles NFock= 10 Conv=0.22D-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=4698853. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 5.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 1.82D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 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 0.000061416 -0.000124052 -0.000068901 2 6 0.000295635 0.000233507 -0.000017334 3 6 0.000331013 0.000187196 0.000275905 4 6 -0.000486607 0.000636693 0.000206576 5 6 -0.000262117 -0.000630125 -0.000499460 6 6 0.000081262 -0.000292661 0.000098368 7 1 -0.000025976 -0.000036732 -0.000020054 8 1 0.000020498 0.000021173 -0.000081619 9 1 -0.000147499 0.000086889 -0.000408234 10 1 0.000026004 -0.000037885 0.000065405 11 1 0.000013767 -0.000081791 -0.000025575 12 1 0.000011906 -0.000022429 0.000013303 13 1 0.000017553 0.000055230 -0.000003006 14 1 0.000031730 0.000017190 0.000102311 15 1 0.000099345 -0.000078808 0.000406121 16 1 -0.000067930 0.000066604 -0.000043805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636693 RMS 0.000219689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000499 at pt 17 Maximum DWI gradient std dev = 0.201433072 at pt 277 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 19.47456 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673870 0.905518 -0.518709 2 6 0 1.633108 0.173275 0.387409 3 6 0 2.182978 -0.990863 0.112941 4 6 0 -2.368166 -0.807842 -0.371177 5 6 0 -1.363297 -0.326629 0.330132 6 6 0 -0.741240 1.030366 0.110732 7 1 0 1.055345 1.903922 -0.715084 8 1 0 1.853977 0.662048 1.321667 9 1 0 -0.909365 -0.929534 1.095890 10 1 0 -1.369181 1.622917 -0.545419 11 1 0 -0.661412 1.558905 1.056673 12 1 0 0.589783 0.387206 -1.466494 13 1 0 2.855624 -1.475255 0.795094 14 1 0 1.982826 -1.507357 -0.807709 15 1 0 -2.842263 -0.238967 -1.151065 16 1 0 -2.760756 -1.791283 -0.194702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509095 0.000000 3 C 2.504525 1.316399 0.000000 4 C 3.494474 4.189061 4.580477 0.000000 5 C 2.527601 3.038360 3.614477 1.316496 0.000000 6 C 1.553808 2.539426 3.554774 2.501626 1.508816 7 H 1.086691 2.131769 3.215114 4.380909 3.452197 8 H 2.199754 1.077275 2.073976 4.780459 3.508772 9 H 2.912211 2.860472 3.245386 2.072485 1.075144 10 H 2.165509 3.461989 4.459048 2.633803 2.137136 11 H 2.166038 2.762735 3.934781 3.248578 2.139099 12 H 1.083519 2.138048 2.632861 3.373029 2.748081 13 H 3.486289 2.092464 1.073510 5.393849 4.397139 14 H 2.760226 2.091682 1.074441 4.428432 3.726305 15 H 3.751388 4.750347 5.236039 1.075460 2.094987 16 H 4.378854 4.848131 5.017551 1.073511 2.091304 6 7 8 9 10 6 C 0.000000 7 H 2.161663 0.000000 8 H 2.887417 2.515635 0.000000 9 H 2.200002 3.894635 3.196900 0.000000 10 H 1.084417 2.446646 3.846821 3.069255 0.000000 11 H 1.086522 2.491067 2.683609 2.501069 1.752636 12 H 2.161694 1.755503 3.073690 3.247624 2.492569 13 H 4.436656 4.115882 2.418397 3.816207 5.407830 14 H 3.834593 3.536329 3.042559 3.510319 4.593839 15 H 2.760007 4.469161 5.383392 3.043318 2.450182 16 H 3.483308 5.337411 5.441872 2.415758 3.703544 11 12 13 14 15 11 H 0.000000 12 H 3.050367 0.000000 13 H 4.652321 3.703725 0.000000 14 H 4.457564 2.442117 1.825318 0.000000 15 H 3.586442 3.502932 6.146696 5.000819 0.000000 16 H 4.146919 4.193970 5.711681 4.791447 1.825092 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): 6.4177161 2.0646112 1.7422143 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 218.6999391596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000166 0.000121 0.000258 Rot= 1.000000 -0.000237 -0.000180 0.000035 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=4722885. 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) = -231.692273466 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698811. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 5.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.86D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 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 0.000065646 -0.000109386 -0.000048936 2 6 0.000229114 0.000173825 0.000002564 3 6 0.000320744 0.000176845 0.000226878 4 6 -0.000375321 0.000595979 0.000235295 5 6 -0.000294979 -0.000580481 -0.000479277 6 6 0.000067784 -0.000251963 0.000056600 7 1 -0.000018373 -0.000029278 -0.000014399 8 1 0.000012339 0.000018782 -0.000049889 9 1 -0.000169139 0.000111252 -0.000400146 10 1 0.000022804 -0.000034570 0.000052567 11 1 0.000008902 -0.000069539 -0.000026982 12 1 0.000012847 -0.000017632 0.000008983 13 1 0.000016611 0.000047739 -0.000000305 14 1 0.000033950 0.000012756 0.000068391 15 1 0.000128816 -0.000104168 0.000403776 16 1 -0.000061745 0.000059839 -0.000035121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595979 RMS 0.000203471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000517 at pt 19 Maximum DWI gradient std dev = 0.232755214 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 19.76521 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675583 0.901483 -0.520506 2 6 0 1.640181 0.178894 0.387676 3 6 0 2.194383 -0.984841 0.120217 4 6 0 -2.390036 -0.796625 -0.366103 5 6 0 -1.363294 -0.336741 0.317733 6 6 0 -0.738957 1.021075 0.111204 7 1 0 1.051164 1.901298 -0.720879 8 1 0 1.861241 0.675020 1.317972 9 1 0 -0.893531 -0.957759 1.059142 10 1 0 -1.367270 1.621128 -0.537728 11 1 0 -0.657213 1.539804 1.062508 12 1 0 0.593267 0.379517 -1.466442 13 1 0 2.870662 -1.461398 0.804282 14 1 0 1.994628 -1.508655 -0.796366 15 1 0 -2.880490 -0.208755 -1.121383 16 1 0 -2.785119 -1.780718 -0.199068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509098 0.000000 3 C 2.505094 1.316417 0.000000 4 C 3.507910 4.214554 4.613983 0.000000 5 C 2.528412 3.048218 3.621618 1.316557 0.000000 6 C 1.553797 2.538898 3.553627 2.501583 1.508680 7 H 1.086665 2.131317 3.216238 4.387085 3.452121 8 H 2.199335 1.077247 2.073823 4.803666 3.524453 9 H 2.900722 2.857016 3.227620 2.072876 1.075188 10 H 2.165972 3.461383 4.461989 2.630786 2.136605 11 H 2.165579 2.754177 3.923435 3.240756 2.138845 12 H 1.083522 2.138699 2.634869 3.390303 2.743071 13 H 3.486638 2.092416 1.073502 5.430163 4.407718 14 H 2.761294 2.091748 1.074433 4.462891 3.726962 15 H 3.773505 4.781631 5.281876 1.075446 2.095070 16 H 4.390216 4.875206 5.052802 1.073514 2.091349 6 7 8 9 10 6 C 0.000000 7 H 2.161409 0.000000 8 H 2.887399 2.513344 0.000000 9 H 2.199605 3.889026 3.212745 0.000000 10 H 1.084414 2.441488 3.842139 3.070029 0.000000 11 H 1.086619 2.495937 2.675018 2.508720 1.752584 12 H 2.162264 1.755378 3.073768 3.221405 2.499563 13 H 4.435356 4.116360 2.418077 3.806279 5.409532 14 H 3.833498 3.538870 3.042475 3.476760 4.600522 15 H 2.760057 4.480026 5.405139 3.043633 2.445191 16 H 3.483259 5.342902 5.469985 2.416291 3.701020 11 12 13 14 15 11 H 0.000000 12 H 3.050501 0.000000 13 H 4.638944 3.705629 0.000000 14 H 4.447558 2.444997 1.825306 0.000000 15 H 3.573486 3.540073 6.192984 5.055903 0.000000 16 H 4.140704 4.205514 5.752960 4.824601 1.825056 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): 6.4976155 2.0452150 1.7303058 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 218.5598356490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000144 0.000133 0.000265 Rot= 1.000000 -0.000266 -0.000168 0.000025 Ang= -0.04 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=4722857. 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) = -231.692376959 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 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= 1.37D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 1.91D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 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 0.000064181 -0.000097925 -0.000034257 2 6 0.000173720 0.000119712 0.000017155 3 6 0.000301685 0.000166028 0.000181820 4 6 -0.000264901 0.000551005 0.000248697 5 6 -0.000323706 -0.000527180 -0.000448663 6 6 0.000055099 -0.000210997 0.000026175 7 1 -0.000012477 -0.000023546 -0.000010310 8 1 0.000005696 0.000015092 -0.000027410 9 1 -0.000186800 0.000131243 -0.000383359 10 1 0.000020073 -0.000031106 0.000042205 11 1 0.000005037 -0.000058364 -0.000027763 12 1 0.000012698 -0.000013627 0.000006711 13 1 0.000015135 0.000041183 0.000001167 14 1 0.000034702 0.000010555 0.000043904 15 1 0.000154640 -0.000125416 0.000391775 16 1 -0.000054782 0.000053342 -0.000027848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551005 RMS 0.000187793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 21 Maximum DWI gradient std dev = 0.267573097 at pt 181 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 20.05586 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677588 0.897355 -0.521970 2 6 0 1.646393 0.183562 0.388702 3 6 0 2.206912 -0.978437 0.126806 4 6 0 -2.411903 -0.785445 -0.360027 5 6 0 -1.363743 -0.346390 0.304837 6 6 0 -0.736884 1.011974 0.110749 7 1 0 1.047866 1.898500 -0.725448 8 1 0 1.865171 0.685297 1.316510 9 1 0 -0.878797 -0.984833 1.021318 10 1 0 -1.365073 1.619157 -0.531633 11 1 0 -0.653946 1.521338 1.067112 12 1 0 0.597831 0.372298 -1.466425 13 1 0 2.886021 -1.447780 0.813041 14 1 0 2.010065 -1.507806 -0.787215 15 1 0 -2.918118 -0.179298 -1.090004 16 1 0 -2.809665 -1.769925 -0.201850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509108 0.000000 3 C 2.505661 1.316439 0.000000 4 C 3.521788 4.239025 4.648408 0.000000 5 C 2.529337 3.057581 3.630531 1.316606 0.000000 6 C 1.553771 2.538412 3.553580 2.501606 1.508567 7 H 1.086647 2.130863 3.216596 4.393983 3.452083 8 H 2.198939 1.077233 2.073691 4.823610 3.537477 9 H 2.889066 2.853408 3.212755 2.073230 1.075233 10 H 2.166461 3.460763 4.465435 2.628195 2.136132 11 H 2.165067 2.746169 3.913765 3.232396 2.138523 12 H 1.083532 2.139299 2.636666 3.409250 2.738915 13 H 3.486988 2.092371 1.073495 5.466513 4.419482 14 H 2.762364 2.091833 1.074437 4.500899 3.731494 15 H 3.796174 4.811756 5.327774 1.075422 2.095133 16 H 4.402021 4.901154 5.089254 1.073516 2.091381 6 7 8 9 10 6 C 0.000000 7 H 2.161131 0.000000 8 H 2.886394 2.511860 0.000000 9 H 2.199208 3.882890 3.225808 0.000000 10 H 1.084411 2.436775 3.836952 3.070649 0.000000 11 H 1.086720 2.500337 2.665917 2.516655 1.752500 12 H 2.162899 1.755241 3.073898 3.195482 2.506289 13 H 4.434980 4.116230 2.417774 3.798889 5.411658 14 H 3.834236 3.540136 3.042426 3.448162 4.608121 15 H 2.760202 4.492123 5.423899 3.043911 2.440935 16 H 3.483260 5.349022 5.494326 2.416766 3.698848 11 12 13 14 15 11 H 0.000000 12 H 3.050582 0.000000 13 H 4.627264 3.707352 0.000000 14 H 4.439730 2.447555 1.825300 0.000000 15 H 3.559745 3.578805 6.238481 5.113082 0.000000 16 H 4.133981 4.218921 5.794361 4.862217 1.825013 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): 6.5800933 2.0256072 1.7181934 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 218.4141272250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000118 0.000145 0.000269 Rot= 1.000000 -0.000290 -0.000155 0.000016 Ang= -0.04 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=4722857. 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) = -231.692464559 A.U. after 10 cycles NFock= 10 Conv=0.35D-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=4698777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 3.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 1.95D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.31D-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 0.000058495 -0.000087385 -0.000023380 2 6 0.000129409 0.000070350 0.000026444 3 6 0.000271568 0.000154961 0.000140601 4 6 -0.000156746 0.000501260 0.000248174 5 6 -0.000345965 -0.000471198 -0.000408226 6 6 0.000043255 -0.000170253 0.000005459 7 1 -0.000007993 -0.000018990 -0.000007341 8 1 0.000000405 0.000009462 -0.000014043 9 1 -0.000199790 0.000146669 -0.000359113 10 1 0.000017693 -0.000027644 0.000033842 11 1 0.000001982 -0.000048017 -0.000027895 12 1 0.000011734 -0.000010176 0.000005820 13 1 0.000012942 0.000035174 0.000001501 14 1 0.000033954 0.000011151 0.000028675 15 1 0.000176077 -0.000142383 0.000371306 16 1 -0.000047019 0.000047018 -0.000021824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501260 RMS 0.000172149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000489 at pt 23 Maximum DWI gradient std dev = 0.307510388 at pt 179 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 20.34653 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679801 0.893049 -0.523135 2 6 0 1.651753 0.187266 0.390449 3 6 0 2.220563 -0.971656 0.132699 4 6 0 -2.433606 -0.774321 -0.353095 5 6 0 -1.364721 -0.355505 0.291599 6 6 0 -0.735038 1.003114 0.109457 7 1 0 1.045397 1.895418 -0.728995 8 1 0 1.865866 0.692933 1.317210 9 1 0 -0.865460 -1.010610 0.982834 10 1 0 -1.362615 1.617085 -0.527037 11 1 0 -0.651531 1.503596 1.070563 12 1 0 0.603255 0.365354 -1.466401 13 1 0 2.901779 -1.434332 0.821359 14 1 0 2.029049 -1.504880 -0.780229 15 1 0 -2.954745 -0.150685 -1.057338 16 1 0 -2.834277 -1.758917 -0.203185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509124 0.000000 3 C 2.506231 1.316465 0.000000 4 C 3.535865 4.262355 4.683613 0.000000 5 C 2.530365 3.066511 3.641312 1.316645 0.000000 6 C 1.553723 2.537979 3.554692 2.501672 1.508483 7 H 1.086639 2.130400 3.216154 4.401394 3.452091 8 H 2.198560 1.077233 2.073580 4.840270 3.547928 9 H 2.877445 2.849946 3.201217 2.073552 1.075281 10 H 2.166957 3.460141 4.469451 2.626043 2.135716 11 H 2.164506 2.738686 3.905815 3.223585 2.138149 12 H 1.083547 2.139850 2.638258 3.429407 2.735531 13 H 3.487342 2.092326 1.073488 5.502844 4.432554 14 H 2.763446 2.091936 1.074450 4.542186 3.739993 15 H 3.818989 4.840467 5.373453 1.075391 2.095176 16 H 4.414072 4.925900 5.126793 1.073517 2.091404 6 7 8 9 10 6 C 0.000000 7 H 2.160823 0.000000 8 H 2.884369 2.511194 0.000000 9 H 2.198836 3.876433 3.236357 0.000000 10 H 1.084406 2.432442 3.831239 3.071100 0.000000 11 H 1.086821 2.504296 2.656182 2.524816 1.752382 12 H 2.163583 1.755094 3.074083 3.170040 2.512744 13 H 4.435582 4.115457 2.417486 3.794431 5.414275 14 H 3.836894 3.540089 3.042411 3.425037 4.616726 15 H 2.760392 4.505051 5.439528 3.044156 2.437439 16 H 3.483297 5.355605 5.514935 2.417197 3.697033 11 12 13 14 15 11 H 0.000000 12 H 3.050618 0.000000 13 H 4.617309 3.708899 0.000000 14 H 4.434171 2.449795 1.825300 0.000000 15 H 3.545335 3.618424 6.283003 5.171927 0.000000 16 H 4.126839 4.233776 5.835870 4.904024 1.824965 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): 6.6649413 2.0058389 1.7059596 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 218.2631778273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000091 0.000156 0.000269 Rot= 1.000000 -0.000311 -0.000142 0.000008 Ang= -0.04 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=4722857. 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) = -231.692536397 A.U. after 10 cycles NFock= 10 Conv=0.38D-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=4698777. 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 4.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 5.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 1.98D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000049740 -0.000075979 -0.000015314 2 6 0.000095819 0.000025229 0.000030444 3 6 0.000228792 0.000143613 0.000103229 4 6 -0.000051711 0.000446688 0.000235268 5 6 -0.000360089 -0.000413694 -0.000358898 6 6 0.000032381 -0.000130045 -0.000006909 7 1 -0.000004663 -0.000015160 -0.000005169 8 1 -0.000003513 0.000001745 -0.000009056 9 1 -0.000207811 0.000157608 -0.000328926 10 1 0.000015534 -0.000024244 0.000027080 11 1 -0.000000381 -0.000038293 -0.000027336 12 1 0.000010141 -0.000007070 0.000005779 13 1 0.000009958 0.000029401 0.000000909 14 1 0.000031516 0.000014580 0.000021936 15 1 0.000192766 -0.000155123 0.000343884 16 1 -0.000038479 0.000040745 -0.000016920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446688 RMS 0.000156401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 27 Maximum DWI gradient std dev = 0.356719484 at pt 265 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 20.63719 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682153 0.888496 -0.524024 2 6 0 1.656269 0.189985 0.392875 3 6 0 2.235338 -0.964493 0.137887 4 6 0 -2.455016 -0.763274 -0.345445 5 6 0 -1.366288 -0.364024 0.278174 6 6 0 -0.733433 0.994539 0.107399 7 1 0 1.043713 1.891962 -0.731675 8 1 0 1.863422 0.697939 1.319983 9 1 0 -0.853751 -1.034963 0.944117 10 1 0 -1.359917 1.614967 -0.523880 11 1 0 -0.649917 1.486683 1.072915 12 1 0 0.609350 0.358528 -1.466334 13 1 0 2.918007 -1.420997 0.829213 14 1 0 2.051494 -1.499904 -0.775362 15 1 0 -2.990047 -0.123001 -1.023810 16 1 0 -2.858854 -1.747710 -0.203190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509146 0.000000 3 C 2.506806 1.316494 0.000000 4 C 3.549938 4.284447 4.719482 0.000000 5 C 2.531489 3.075050 3.654032 1.316674 0.000000 6 C 1.553649 2.537614 3.557013 2.501764 1.508431 7 H 1.086641 2.129921 3.214878 4.409144 3.452155 8 H 2.198196 1.077246 2.073488 4.853627 3.555862 9 H 2.866031 2.846852 3.193343 2.073846 1.075330 10 H 2.167444 3.459537 4.474082 2.624330 2.135354 11 H 2.163898 2.731735 3.899646 3.214410 2.137737 12 H 1.083566 2.140352 2.639649 3.450387 2.732862 13 H 3.487699 2.092280 1.073482 5.539115 4.447024 14 H 2.764547 2.092058 1.074471 4.586511 3.752519 15 H 3.841610 4.867567 5.418698 1.075354 2.095196 16 H 4.426200 4.949373 5.165322 1.073516 2.091423 6 7 8 9 10 6 C 0.000000 7 H 2.160477 0.000000 8 H 2.881317 2.511357 0.000000 9 H 2.198512 3.869824 3.244573 0.000000 10 H 1.084401 2.428445 3.825008 3.071376 0.000000 11 H 1.086923 2.507824 2.645757 2.533148 1.752230 12 H 2.164305 1.754940 3.074322 3.145275 2.518904 13 H 4.437212 4.114006 2.417208 3.793202 5.417432 14 H 3.841528 3.538684 3.042426 3.407819 4.626381 15 H 2.760586 4.518477 5.451923 3.044367 2.434705 16 H 3.483362 5.362512 5.531830 2.417594 3.695572 11 12 13 14 15 11 H 0.000000 12 H 3.050619 0.000000 13 H 4.609130 3.710275 0.000000 14 H 4.430966 2.451732 1.825303 0.000000 15 H 3.530375 3.658327 6.326420 5.232086 0.000000 16 H 4.119362 4.249731 5.877476 4.949779 1.824913 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): 6.7519958 1.9859515 1.6936734 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 218.1072851747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000063 0.000166 0.000265 Rot= 1.000000 -0.000327 -0.000127 -0.000001 Ang= -0.04 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=4722829. 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) = -231.692592315 A.U. after 10 cycles NFock= 10 Conv=0.41D-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=4698743. 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 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 5.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-12 2.00D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000038777 -0.000062367 -0.000009475 2 6 0.000072676 -0.000015939 0.000029167 3 6 0.000172154 0.000131904 0.000069830 4 6 0.000049470 0.000387374 0.000211511 5 6 -0.000364772 -0.000355720 -0.000301851 6 6 0.000022654 -0.000090642 -0.000011986 7 1 -0.000002294 -0.000011713 -0.000003571 8 1 -0.000005905 -0.000007957 -0.000011642 9 1 -0.000210628 0.000164067 -0.000294110 10 1 0.000013471 -0.000020891 0.000021607 11 1 -0.000002111 -0.000029051 -0.000026003 12 1 0.000008045 -0.000004132 0.000006212 13 1 0.000006174 0.000023640 -0.000000359 14 1 0.000027107 0.000020649 0.000022862 15 1 0.000204380 -0.000163602 0.000310828 16 1 -0.000029201 0.000034380 -0.000013020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387374 RMS 0.000140768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 240 Maximum DWI gradient std dev = 0.424054792 at pt 261 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 20.92785 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684585 0.883625 -0.524649 2 6 0 1.659935 0.191668 0.395949 3 6 0 2.251259 -0.956926 0.142352 4 6 0 -2.476017 -0.752324 -0.337223 5 6 0 -1.368504 -0.371878 0.264736 6 6 0 -0.732091 0.986301 0.104628 7 1 0 1.042791 1.888039 -0.733601 8 1 0 1.857872 0.700243 1.324758 9 1 0 -0.843877 -1.057752 0.905660 10 1 0 -1.356996 1.612830 -0.522164 11 1 0 -0.649081 1.470747 1.074184 12 1 0 0.615958 0.351687 -1.466189 13 1 0 2.934786 -1.407722 0.836560 14 1 0 2.077388 -1.492830 -0.772594 15 1 0 -3.023742 -0.096343 -0.989895 16 1 0 -2.883306 -1.736321 -0.201953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509176 0.000000 3 C 2.507387 1.316528 0.000000 4 C 3.563827 4.305202 4.755943 0.000000 5 C 2.532704 3.083219 3.668779 1.316693 0.000000 6 C 1.553545 2.537341 3.560609 2.501865 1.508412 7 H 1.086655 2.129419 3.212712 4.417085 3.452281 8 H 2.197849 1.077272 2.073415 4.863613 3.561263 9 H 2.854982 2.844280 3.189463 2.074109 1.075379 10 H 2.167902 3.458974 4.479367 2.623045 2.135043 11 H 2.163248 2.725363 3.895367 3.204967 2.137298 12 H 1.083589 2.140806 2.640848 3.471846 2.730886 13 H 3.488061 2.092232 1.073476 5.575312 4.462988 14 H 2.765668 2.092198 1.074500 4.633724 3.769185 15 H 3.863739 4.892887 5.463352 1.075310 2.095192 16 H 4.438254 4.971486 5.204783 1.073514 2.091442 6 7 8 9 10 6 C 0.000000 7 H 2.160085 0.000000 8 H 2.877231 2.512382 0.000000 9 H 2.198249 3.863208 3.250482 0.000000 10 H 1.084395 2.424752 3.818287 3.071478 0.000000 11 H 1.087023 2.510906 2.634631 2.541585 1.752044 12 H 2.165049 1.754778 3.074610 3.121426 2.524720 13 H 4.439940 4.111824 2.416940 3.795465 5.421186 14 H 3.848218 3.535844 3.042473 3.397001 4.637115 15 H 2.760753 4.532124 5.460981 3.044543 2.432712 16 H 3.483445 5.369625 5.544949 2.417961 3.694451 11 12 13 14 15 11 H 0.000000 12 H 3.050592 0.000000 13 H 4.602842 3.711487 0.000000 14 H 4.430239 2.453384 1.825308 0.000000 15 H 3.514997 3.697973 6.368650 5.293290 0.000000 16 H 4.111639 4.266488 5.919180 4.999341 1.824856 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): 6.8411532 1.9659664 1.6813889 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 217.9466051773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\BoatIRC150steps.chk" B after Tr= -0.000032 0.000177 0.000257 Rot= 1.000000 -0.000339 -0.000111 -0.000009 Ang= -0.04 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=4722801. 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) = -231.692631953 A.U. after 10 cycles NFock= 10 Conv=0.44D-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=4698709. 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 4.18D-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= 1.58D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 5.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 6.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.40D-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 0.000026268 -0.000045468 -0.000005596 2 6 0.000060286 -0.000053439 0.000022604 3 6 0.000100281 0.000120032 0.000040684 4 6 0.000145556 0.000323147 0.000178344 5 6 -0.000358409 -0.000297978 -0.000238495 6 6 0.000014287 -0.000052422 -0.000010560 7 1 -0.000000764 -0.000008384 -0.000002403 8 1 -0.000006517 -0.000019598 -0.000021412 9 1 -0.000207587 0.000165549 -0.000255360 10 1 0.000011400 -0.000017510 0.000017211 11 1 -0.000003212 -0.000020219 -0.000023740 12 1 0.000005546 -0.000001212 0.000006868 13 1 0.000001594 0.000017730 -0.000002058 14 1 0.000020372 0.000029280 0.000031098 15 1 0.000210109 -0.000167265 0.000272813 16 1 -0.000019211 0.000027755 -0.000009997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358409 RMS 0.000125775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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 23 Maximum DWI gradient std dev = 0.530294526 at pt 340 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 21.21850 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001074 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 -0.00110 0.29082 3 -0.00421 0.58156 4 -0.00883 0.87229 5 -0.01439 1.16301 6 -0.02043 1.45373 7 -0.02657 1.74445 8 -0.03256 2.03517 9 -0.03819 2.32588 10 -0.04334 2.61656 11 -0.04789 2.90714 12 -0.05182 3.19760 13 -0.05519 3.48798 14 -0.05808 3.77843 15 -0.06060 4.06901 16 -0.06280 4.35971 17 -0.06473 4.65046 18 -0.06643 4.94124 19 -0.06792 5.23203 20 -0.06924 5.52283 21 -0.07039 5.81361 22 -0.07141 6.10438 23 -0.07231 6.39514 24 -0.07312 6.68588 25 -0.07385 6.97662 26 -0.07451 7.26737 27 -0.07511 7.55814 28 -0.07568 7.84892 29 -0.07619 8.13972 30 -0.07668 8.43053 31 -0.07712 8.72134 32 -0.07753 9.01215 33 -0.07791 9.30295 34 -0.07826 9.59375 35 -0.07857 9.88455 36 -0.07886 10.17534 37 -0.07911 10.46612 38 -0.07933 10.75685 39 -0.07954 11.04744 40 -0.07972 11.33763 41 -0.07989 11.62715 42 -0.08007 11.91653 43 -0.08029 12.20653 44 -0.08055 12.49701 45 -0.08086 12.78768 46 -0.08122 13.07843 47 -0.08162 13.36920 48 -0.08206 13.65999 49 -0.08253 13.95078 50 -0.08302 14.24157 51 -0.08353 14.53236 52 -0.08405 14.82316 53 -0.08456 15.11395 54 -0.08507 15.40474 55 -0.08556 15.69552 56 -0.08602 15.98630 57 -0.08647 16.27707 58 -0.08688 16.56783 59 -0.08726 16.85857 60 -0.08761 17.14930 61 -0.08792 17.44001 62 -0.08821 17.73070 63 -0.08846 18.02137 64 -0.08868 18.31202 65 -0.08888 18.60265 66 -0.08906 18.89328 67 -0.08921 19.18392 68 -0.08935 19.47456 69 -0.08947 19.76521 70 -0.08958 20.05586 71 -0.08966 20.34653 72 -0.08974 20.63719 73 -0.08979 20.92785 74 -0.08983 21.21850 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684585 0.883625 -0.524649 2 6 0 1.659935 0.191668 0.395949 3 6 0 2.251259 -0.956926 0.142352 4 6 0 -2.476017 -0.752324 -0.337223 5 6 0 -1.368504 -0.371878 0.264736 6 6 0 -0.732091 0.986301 0.104628 7 1 0 1.042791 1.888039 -0.733601 8 1 0 1.857872 0.700243 1.324758 9 1 0 -0.843877 -1.057752 0.905660 10 1 0 -1.356996 1.612830 -0.522164 11 1 0 -0.649081 1.470747 1.074184 12 1 0 0.615958 0.351687 -1.466189 13 1 0 2.934786 -1.407722 0.836560 14 1 0 2.077388 -1.492830 -0.772594 15 1 0 -3.023742 -0.096343 -0.989895 16 1 0 -2.883306 -1.736321 -0.201953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509176 0.000000 3 C 2.507387 1.316528 0.000000 4 C 3.563827 4.305202 4.755943 0.000000 5 C 2.532704 3.083219 3.668779 1.316693 0.000000 6 C 1.553545 2.537341 3.560609 2.501865 1.508412 7 H 1.086655 2.129419 3.212712 4.417085 3.452281 8 H 2.197849 1.077272 2.073415 4.863613 3.561263 9 H 2.854982 2.844280 3.189463 2.074109 1.075379 10 H 2.167902 3.458974 4.479367 2.623045 2.135043 11 H 2.163248 2.725363 3.895367 3.204967 2.137298 12 H 1.083589 2.140806 2.640848 3.471846 2.730886 13 H 3.488061 2.092232 1.073476 5.575312 4.462988 14 H 2.765668 2.092198 1.074500 4.633724 3.769185 15 H 3.863739 4.892887 5.463352 1.075310 2.095192 16 H 4.438254 4.971486 5.204783 1.073514 2.091442 6 7 8 9 10 6 C 0.000000 7 H 2.160085 0.000000 8 H 2.877231 2.512382 0.000000 9 H 2.198249 3.863208 3.250482 0.000000 10 H 1.084395 2.424752 3.818287 3.071478 0.000000 11 H 1.087023 2.510906 2.634631 2.541585 1.752044 12 H 2.165049 1.754778 3.074610 3.121426 2.524720 13 H 4.439940 4.111824 2.416940 3.795465 5.421186 14 H 3.848218 3.535844 3.042473 3.397001 4.637115 15 H 2.760753 4.532124 5.460981 3.044543 2.432712 16 H 3.483445 5.369625 5.544949 2.417961 3.694451 11 12 13 14 15 11 H 0.000000 12 H 3.050592 0.000000 13 H 4.602842 3.711487 0.000000 14 H 4.430239 2.453384 1.825308 0.000000 15 H 3.514997 3.697973 6.368650 5.293290 0.000000 16 H 4.111639 4.266488 5.919180 4.999341 1.824856 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): 6.8411532 1.9659664 1.6813889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17328 -11.16849 -11.16827 -11.16783 -11.15857 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04961 -0.97676 -0.86565 Alpha occ. eigenvalues -- -0.76640 -0.74706 -0.65331 -0.63734 -0.59999 Alpha occ. eigenvalues -- -0.59656 -0.54860 -0.52217 -0.50767 -0.47380 Alpha occ. eigenvalues -- -0.46452 -0.36962 -0.35242 Alpha virt. eigenvalues -- 0.18467 0.19576 0.29148 0.30100 0.30570 Alpha virt. eigenvalues -- 0.31008 0.33346 0.35996 0.36356 0.37462 Alpha virt. eigenvalues -- 0.38101 0.38887 0.43611 0.50450 0.52537 Alpha virt. eigenvalues -- 0.59884 0.60604 0.86547 0.87507 0.94235 Alpha virt. eigenvalues -- 0.94873 0.96914 1.01326 1.02864 1.04105 Alpha virt. eigenvalues -- 1.08960 1.10160 1.11532 1.11946 1.14135 Alpha virt. eigenvalues -- 1.17320 1.19459 1.29470 1.31543 1.34778 Alpha virt. eigenvalues -- 1.34908 1.38386 1.39952 1.40407 1.43555 Alpha virt. eigenvalues -- 1.44711 1.53321 1.59792 1.63975 1.65639 Alpha virt. eigenvalues -- 1.74109 1.76958 2.00859 2.08707 2.33291 Alpha virt. eigenvalues -- 2.48550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455547 0.270483 -0.079269 0.000442 -0.091611 0.248763 2 C 0.270483 5.289574 0.541814 0.000191 -0.000604 -0.091374 3 C -0.079269 0.541814 5.195546 0.000060 0.000175 0.000513 4 C 0.000442 0.000191 0.000060 5.196324 0.543986 -0.080704 5 C -0.091611 -0.000604 0.000175 0.543986 5.290631 0.266418 6 C 0.248763 -0.091374 0.000513 -0.080704 0.266418 5.462506 7 H 0.386626 -0.048445 0.001161 -0.000026 0.004123 -0.044781 8 H -0.040497 0.397837 -0.041081 0.000001 0.000152 0.000113 9 H -0.001464 0.004125 0.001606 -0.039136 0.395263 -0.039395 10 H -0.037685 0.003545 -0.000048 0.001884 -0.050387 0.393793 11 H -0.048435 -0.001330 0.000178 0.000921 -0.047972 0.383944 12 H 0.388811 -0.048909 0.001805 0.001005 -0.000301 -0.041641 13 H 0.002583 -0.051577 0.395951 0.000000 0.000004 -0.000072 14 H -0.001811 -0.054325 0.399417 0.000006 0.000085 0.000001 15 H 0.000018 -0.000001 0.000000 0.399697 -0.054716 -0.001858 16 H -0.000070 0.000001 0.000001 0.396730 -0.051707 0.002664 7 8 9 10 11 12 1 C 0.386626 -0.040497 -0.001464 -0.037685 -0.048435 0.388811 2 C -0.048445 0.397837 0.004125 0.003545 -0.001330 -0.048909 3 C 0.001161 -0.041081 0.001606 -0.000048 0.000178 0.001805 4 C -0.000026 0.000001 -0.039136 0.001884 0.000921 0.001005 5 C 0.004123 0.000152 0.395263 -0.050387 -0.047972 -0.000301 6 C -0.044781 0.000113 -0.039395 0.393793 0.383944 -0.041641 7 H 0.504361 -0.000729 0.000013 -0.002107 -0.000511 -0.021916 8 H -0.000729 0.460477 0.000069 -0.000039 0.001870 0.002209 9 H 0.000013 0.000069 0.442123 0.002171 -0.000211 0.000305 10 H -0.002107 -0.000039 0.002171 0.491824 -0.023270 -0.000832 11 H -0.000511 0.001870 -0.000211 -0.023270 0.513998 0.003157 12 H -0.021916 0.002209 0.000305 -0.000832 0.003157 0.489643 13 H -0.000062 -0.002090 0.000035 0.000001 0.000001 0.000055 14 H 0.000054 0.002296 0.000042 -0.000001 0.000006 0.002253 15 H -0.000002 0.000000 0.002187 0.002385 0.000074 0.000056 16 H 0.000001 0.000000 -0.001947 0.000056 -0.000065 -0.000012 13 14 15 16 1 C 0.002583 -0.001811 0.000018 -0.000070 2 C -0.051577 -0.054325 -0.000001 0.000001 3 C 0.395951 0.399417 0.000000 0.000001 4 C 0.000000 0.000006 0.399697 0.396730 5 C 0.000004 0.000085 -0.054716 -0.051707 6 C -0.000072 0.000001 -0.001858 0.002664 7 H -0.000062 0.000054 -0.000002 0.000001 8 H -0.002090 0.002296 0.000000 0.000000 9 H 0.000035 0.000042 0.002187 -0.001947 10 H 0.000001 -0.000001 0.002385 0.000056 11 H 0.000001 0.000006 0.000074 -0.000065 12 H 0.000055 0.002253 0.000056 -0.000012 13 H 0.466593 -0.021376 0.000000 0.000000 14 H -0.021376 0.464705 0.000000 0.000000 15 H 0.000000 0.000000 0.472693 -0.021984 16 H 0.000000 0.000000 -0.021984 0.467849 Mulliken charges: 1 1 C -0.452431 2 C -0.211005 3 C -0.417828 4 C -0.421381 5 C -0.203538 6 C -0.458891 7 H 0.222241 8 H 0.219413 9 H 0.234215 10 H 0.218711 11 H 0.217645 12 H 0.224312 13 H 0.209954 14 H 0.208648 15 H 0.201452 16 H 0.208484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005879 2 C 0.008408 3 C 0.000774 4 C -0.011445 5 C 0.030677 6 C -0.022536 APT charges: 1 1 C -0.836378 2 C -0.576989 3 C -0.908460 4 C -0.944559 5 C -0.441417 6 C -0.911822 7 H 0.499215 8 H 0.471582 9 H 0.331618 10 H 0.471666 11 H 0.413323 12 H 0.356568 13 H 0.640742 14 H 0.352330 15 H 0.498631 16 H 0.583950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019404 2 C -0.105407 3 C 0.084612 4 C 0.138022 5 C -0.109799 6 C -0.026832 Electronic spatial extent (au): = 764.9705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1481 Y= 0.2988 Z= 0.0355 Tot= 0.3354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5247 YY= -37.4294 ZZ= -38.7544 XY= -0.6020 XZ= 2.1802 YZ= -0.0609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6219 YY= 1.4734 ZZ= 0.1484 XY= -0.6020 XZ= 2.1802 YZ= -0.0609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3065 YYY= -0.8072 ZZZ= 1.2976 XYY= 0.3252 XXY= -5.4734 XXZ= -1.4049 XZZ= 3.0034 YZZ= 0.9886 YYZ= 0.4394 XYZ= 1.6225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.2961 YYYY= -215.9926 ZZZZ= -97.0624 XXXY= -11.4756 XXXZ= 4.2671 YYYX= -1.3503 YYYZ= 4.4760 ZZZX= -23.3207 ZZZY= 7.5903 XXYY= -146.3943 XXZZ= -137.9802 YYZZ= -51.7655 XXYZ= -0.7412 YYXZ= -8.8583 ZZXY= -4.9179 N-N= 2.179466051773D+02 E-N=-9.741136599702D+02 KE= 2.312790294983D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.091 -3.252 52.160 10.285 3.107 40.491 This type of calculation cannot be archived. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 15:46:21 2016.