Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4944. 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 01-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST 2_Altered_Geometry_IRC_100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------------------------- Boat_TS_QST2_Altered_Geometry_IRC_100 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07136 1.2049 -0.17759 C 1.38927 -0.00224 0.4145 C 1.06745 -1.20761 -0.17898 C -1.0708 -1.20485 -0.17785 C -1.38958 0.00218 0.41393 C -1.06707 1.20754 -0.17922 H 1.27887 2.12185 0.34156 H 1.56501 -0.00306 1.47653 H -1.57002 0.00329 1.47496 H -1.09262 1.28101 -1.25067 H -1.27324 2.1259 0.33798 H 1.09893 1.27994 -1.24886 H 1.2722 -2.12613 0.33844 H 1.09417 -1.2808 -1.25041 H -1.09817 -1.27958 -1.24916 H -1.27883 -2.12192 0.3409 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 = 100 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 1.071356 1.204897 -0.177589 2 6 0 1.389270 -0.002244 0.414497 3 6 0 1.067447 -1.207607 -0.178984 4 6 0 -1.070803 -1.204848 -0.177847 5 6 0 -1.389581 0.002176 0.413933 6 6 0 -1.067072 1.207541 -0.179222 7 1 0 1.278872 2.121845 0.341557 8 1 0 1.565008 -0.003055 1.476529 9 1 0 -1.570016 0.003291 1.474963 10 1 0 -1.092624 1.281012 -1.250668 11 1 0 -1.273244 2.125901 0.337984 12 1 0 1.098926 1.279943 -1.248860 13 1 0 1.272203 -2.126130 0.338437 14 1 0 1.094174 -1.280801 -1.250412 15 1 0 -1.098171 -1.279577 -1.249160 16 1 0 -1.278829 -2.121922 0.340896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.412508 1.381553 0.000000 4 C 3.224239 2.801622 2.138252 0.000000 5 C 2.802257 2.778855 2.802162 1.381568 0.000000 6 C 2.138430 2.801731 3.223214 2.412392 1.381575 7 H 1.073950 2.128206 3.376524 4.105806 3.408647 8 H 2.106881 1.076474 2.106949 3.335981 3.139862 9 H 3.339406 3.143564 3.340363 2.107272 1.076263 10 H 2.416630 3.252586 3.465204 2.707567 2.120024 11 H 2.571228 3.409375 4.105894 3.376530 2.128265 12 H 1.074250 2.120156 2.708049 3.468282 3.254264 13 H 3.376739 2.128469 1.073934 2.570017 3.408883 14 H 2.707428 2.119838 1.074258 2.417290 3.253477 15 H 3.468101 3.253720 2.416683 1.074265 2.119832 16 H 4.106083 3.408402 2.571237 1.073962 2.128237 6 7 8 9 10 6 C 0.000000 7 H 2.571112 0.000000 8 H 3.336900 2.425950 0.000000 9 H 2.107012 3.726801 3.135031 0.000000 10 H 1.074266 2.977612 4.018637 3.047874 0.000000 11 H 1.073962 2.552122 3.726179 2.426163 1.808390 12 H 2.416798 1.808482 3.048124 4.021480 2.191551 13 H 4.105306 4.247981 2.426610 3.728852 4.441427 14 H 3.465585 3.761180 3.048037 4.021750 3.368230 15 H 2.707673 4.444141 4.018882 3.047824 2.560595 16 H 3.376490 4.954936 3.723798 2.426402 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.976728 0.000000 13 H 4.955711 3.761764 0.000000 14 H 4.442217 2.560749 1.808512 0.000000 15 H 3.761244 3.373185 2.975868 2.192346 0.000000 16 H 4.247828 4.444517 2.551037 2.978404 1.808441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5356069 3.7616537 2.3817085 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8672631236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602801252 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.96D-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= 6.58D-12 4.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09246 -1.03902 -0.94475 -0.87842 Alpha occ. eigenvalues -- -0.77591 -0.72503 -0.66476 -0.62733 -0.61200 Alpha occ. eigenvalues -- -0.56333 -0.54061 -0.52308 -0.50430 -0.48523 Alpha occ. eigenvalues -- -0.47664 -0.31381 -0.29188 Alpha virt. eigenvalues -- 0.14536 0.17114 0.26440 0.28738 0.30580 Alpha virt. eigenvalues -- 0.31841 0.34074 0.35699 0.37634 0.38699 Alpha virt. eigenvalues -- 0.38930 0.42541 0.43024 0.48096 0.53533 Alpha virt. eigenvalues -- 0.59321 0.63294 0.84116 0.87180 0.96825 Alpha virt. eigenvalues -- 0.96904 0.98626 1.00511 1.01015 1.07032 Alpha virt. eigenvalues -- 1.08318 1.09481 1.13005 1.16182 1.18673 Alpha virt. eigenvalues -- 1.25668 1.25784 1.31734 1.32586 1.32647 Alpha virt. eigenvalues -- 1.36823 1.37298 1.37342 1.40844 1.41349 Alpha virt. eigenvalues -- 1.43857 1.46639 1.47393 1.61253 1.78622 Alpha virt. eigenvalues -- 1.84849 1.86751 1.97407 2.11127 2.63458 Alpha virt. eigenvalues -- 2.69702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342802 0.439275 -0.105948 -0.020029 -0.033102 0.081017 2 C 0.439275 5.282209 0.439192 -0.033155 -0.086283 -0.033151 3 C -0.105948 0.439192 5.342813 0.081084 -0.033135 -0.020049 4 C -0.020029 -0.033155 0.081084 5.342837 0.439131 -0.105994 5 C -0.033102 -0.086283 -0.033135 0.439131 5.282508 0.439274 6 C 0.081017 -0.033151 -0.020049 -0.105994 0.439274 5.342720 7 H 0.392451 -0.044206 0.003252 0.000120 0.000416 -0.009525 8 H -0.043474 0.407747 -0.043462 0.000476 -0.000290 0.000478 9 H 0.000468 -0.000305 0.000475 -0.043354 0.407773 -0.043398 10 H -0.016386 -0.000084 0.000335 0.000920 -0.054316 0.395228 11 H -0.009523 0.000421 0.000121 0.003251 -0.044195 0.392431 12 H 0.395172 -0.054274 0.000904 0.000333 -0.000069 -0.016346 13 H 0.003249 -0.044155 0.392439 -0.009567 0.000416 0.000121 14 H 0.000904 -0.054336 0.395190 -0.016333 -0.000068 0.000335 15 H 0.000331 -0.000083 -0.016366 0.395234 -0.054335 0.000908 16 H 0.000121 0.000422 -0.009519 0.392436 -0.044203 0.003251 7 8 9 10 11 12 1 C 0.392451 -0.043474 0.000468 -0.016386 -0.009523 0.395172 2 C -0.044206 0.407747 -0.000305 -0.000084 0.000421 -0.054274 3 C 0.003252 -0.043462 0.000475 0.000335 0.000121 0.000904 4 C 0.000120 0.000476 -0.043354 0.000920 0.003251 0.000333 5 C 0.000416 -0.000290 0.407773 -0.054316 -0.044195 -0.000069 6 C -0.009525 0.000478 -0.043398 0.395228 0.392431 -0.016346 7 H 0.468341 -0.002370 -0.000007 0.000230 -0.000084 -0.023492 8 H -0.002370 0.469803 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469481 0.002370 -0.002364 -0.000006 10 H 0.000230 -0.000006 0.002370 0.477481 -0.023501 -0.001591 11 H -0.000084 -0.000007 -0.002364 -0.023501 0.468402 0.000228 12 H -0.023492 0.002373 -0.000006 -0.001591 0.000228 0.477438 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000904 0.000331 0.000121 2 C -0.044155 -0.054336 -0.000083 0.000422 3 C 0.392439 0.395190 -0.016366 -0.009519 4 C -0.009567 -0.016333 0.395234 0.392436 5 C 0.000416 -0.000068 -0.054335 -0.044203 6 C 0.000121 0.000335 0.000908 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002365 10 H -0.000004 -0.000070 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000070 -0.000004 13 H 0.468263 -0.023483 0.000227 -0.000085 14 H -0.023483 0.477493 -0.001589 0.000230 15 H 0.000227 -0.001589 0.477415 -0.023495 16 H -0.000085 0.000230 -0.023495 0.468413 Mulliken charges: 1 1 C -0.427329 2 C -0.219234 3 C -0.427326 4 C -0.427391 5 C -0.219521 6 C -0.427300 7 H 0.214967 8 H 0.208694 9 H 0.208836 10 H 0.217680 11 H 0.214913 12 H 0.217686 13 H 0.215039 14 H 0.217644 15 H 0.217750 16 H 0.214893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C -0.010540 3 C 0.005357 4 C 0.005251 5 C -0.010685 6 C 0.005293 APT charges: 1 1 C -0.986277 2 C -0.349645 3 C -0.985993 4 C -0.986592 5 C -0.351114 6 C -0.986340 7 H 0.528907 8 H 0.443136 9 H 0.444672 10 H 0.410536 11 H 0.529007 12 H 0.410663 13 H 0.528981 14 H 0.410358 15 H 0.410869 16 H 0.528832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046707 2 C 0.093491 3 C -0.046653 4 C -0.046891 5 C 0.093558 6 C -0.046798 Electronic spatial extent (au): = 587.5560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.0001 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7183 ZZ= -36.1438 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9270 YY= 3.1762 ZZ= 2.7507 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0340 YYY= -0.0031 ZZZ= -1.4126 XYY= 0.0004 XXY= 0.0026 XXZ= 2.2488 XZZ= -0.0068 YZZ= 0.0015 YYZ= 1.4179 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8219 YYYY= -307.7103 ZZZZ= -89.1571 XXXY= 0.0934 XXXZ= -0.0714 YYYX= 0.0214 YYYZ= -0.0055 ZZZX= -0.0174 ZZZY= -0.0008 XXYY= -116.4125 XXZZ= -75.9367 YYZZ= -68.2373 XXYZ= 0.0056 YYXZ= -0.0024 ZZXY= 0.0134 N-N= 2.288672631236D+02 E-N=-9.960808202394D+02 KE= 2.312140096236D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.526 0.031 74.111 -0.014 -0.003 47.600 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143311 -0.000060776 0.000103502 2 6 0.000001908 0.000040326 -0.000070526 3 6 0.000080650 0.000011136 0.000067326 4 6 -0.000146239 0.000008360 0.000046400 5 6 -0.000207613 0.000083353 -0.000275759 6 6 -0.000195037 -0.000006333 0.000092528 7 1 -0.000022537 0.000001883 0.000006110 8 1 0.000023015 -0.000009701 -0.000091331 9 1 0.000155358 -0.000023063 0.000078539 10 1 0.000035143 -0.000020248 0.000002543 11 1 0.000020964 -0.000006545 0.000017156 12 1 0.000011391 -0.000013937 -0.000000369 13 1 0.000024487 0.000016320 0.000024887 14 1 -0.000004633 -0.000019174 -0.000005691 15 1 0.000079433 -0.000008367 -0.000001474 16 1 0.000000400 0.000006766 0.000006159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275759 RMS 0.000079127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2906 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092266 1.201697 -0.184249 2 6 0 1.389233 0.004329 0.406178 3 6 0 1.046438 -1.210748 -0.188955 4 6 0 -1.049893 -1.208045 -0.187834 5 6 0 -1.389618 0.008744 0.405600 6 6 0 -1.088074 1.204399 -0.185908 7 1 0 1.279783 2.122484 0.334974 8 1 0 1.564963 -0.000190 1.468209 9 1 0 -1.570098 0.006123 1.466626 10 1 0 -1.078333 1.277683 -1.257430 11 1 0 -1.274275 2.126547 0.331393 12 1 0 1.084600 1.276656 -1.255658 13 1 0 1.271285 -2.125489 0.328364 14 1 0 1.108346 -1.284131 -1.260267 15 1 0 -1.112612 -1.282878 -1.259016 16 1 0 -1.277839 -2.121276 0.330852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367657 0.000000 3 C 2.412884 1.395744 0.000000 4 C 3.224239 2.787838 2.096333 0.000000 5 C 2.816169 2.778855 2.788373 1.395762 0.000000 6 C 2.180343 2.815633 3.223210 2.412747 1.367626 7 H 1.073595 2.122177 3.382216 4.097945 3.405671 8 H 2.097282 1.076481 2.116722 3.322479 3.139867 9 H 3.353054 3.143596 3.326858 2.117086 1.076269 10 H 2.422601 3.236960 3.442176 2.706232 2.114894 11 H 2.592634 3.406418 4.098049 3.382226 2.122240 12 H 1.074056 2.115022 2.706748 3.445294 3.238693 13 H 3.371200 2.134500 1.074676 2.548732 3.411939 14 H 2.708766 2.125103 1.075605 2.411203 3.269016 15 H 3.491378 3.269404 2.410753 1.075623 2.125080 16 H 4.113986 3.411326 2.549809 1.074702 2.134260 6 7 8 9 10 6 C 0.000000 7 H 2.592480 0.000000 8 H 3.350484 2.423075 0.000000 9 H 2.097398 3.725781 3.135068 0.000000 10 H 1.074070 2.968191 4.006131 3.046174 0.000000 11 H 1.073605 2.554064 3.725135 2.423316 1.811995 12 H 2.422829 1.812081 3.046397 4.009053 2.162934 13 H 4.113297 4.247988 2.429484 3.729996 4.429112 14 H 3.488738 3.765530 3.049850 4.034199 3.368155 15 H 2.709005 4.456552 4.031433 3.049580 2.560791 16 H 3.370930 4.954892 3.724797 2.429244 3.757042 11 12 13 14 15 11 H 0.000000 12 H 2.967379 0.000000 13 H 4.955775 3.757468 0.000000 14 H 4.454547 2.560901 1.805043 0.000000 15 H 3.765596 3.373272 2.985421 2.220959 0.000000 16 H 4.247825 4.432164 2.549129 2.987700 1.804963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5355441 3.7610542 2.3814361 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8643130273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000085 -0.000091 -0.015732 Rot= 1.000000 0.000011 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.603914633 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 8.82D-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= 3.31D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.42D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012097310 -0.001230812 0.000365751 2 6 -0.000092580 0.003604613 0.000500074 3 6 -0.012628464 -0.002254666 -0.001485698 4 6 0.012555621 -0.002291444 -0.001519883 5 6 -0.000105851 0.003644624 0.000287866 6 6 -0.012146170 -0.001143816 0.000337534 7 1 0.000093464 -0.000066424 0.000043665 8 1 0.000125124 0.000129431 -0.000103570 9 1 0.000050576 0.000114507 0.000064743 10 1 0.000679812 -0.000207309 0.000499726 11 1 -0.000097024 -0.000074068 0.000054601 12 1 -0.000631245 -0.000199767 0.000493547 13 1 -0.000020402 0.000149345 -0.000098166 14 1 0.000675477 -0.000162505 0.000332810 15 1 -0.000608775 -0.000149997 0.000341380 16 1 0.000053127 0.000138288 -0.000114379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012628464 RMS 0.003703183 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 = 0.000005181 at pt 1 Maximum DWI gradient std dev = 0.028443220 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.29051 # 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 1.112712 1.199261 -0.182958 2 6 0 1.388971 0.010505 0.406658 3 6 0 1.024762 -1.214313 -0.190776 4 6 0 -1.028290 -1.211645 -0.189799 5 6 0 -1.389492 0.014938 0.405978 6 6 0 -1.108624 1.202091 -0.184679 7 1 0 1.282500 2.122977 0.336411 8 1 0 1.567495 0.002349 1.468001 9 1 0 -1.570088 0.008545 1.466974 10 1 0 -1.065042 1.274629 -1.254726 11 1 0 -1.276777 2.127061 0.332992 12 1 0 1.071384 1.273505 -1.252974 13 1 0 1.270597 -2.124423 0.326834 14 1 0 1.121855 -1.287834 -1.260393 15 1 0 -1.125772 -1.286422 -1.259275 16 1 0 -1.276616 -2.120355 0.329080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355399 0.000000 3 C 2.415189 1.410587 0.000000 4 C 3.224346 2.773547 2.053054 0.000000 5 C 2.830281 2.778467 2.774130 1.410646 0.000000 6 C 2.221339 2.829760 3.223412 2.415078 1.355395 7 H 1.073230 2.116319 3.388490 4.091009 3.404146 8 H 2.089280 1.076284 2.127526 3.310616 3.141946 9 H 3.367120 3.143296 3.313121 2.127747 1.076276 10 H 2.428369 3.221860 3.419664 2.704991 2.109508 11 H 2.614703 3.404622 4.090990 3.388513 2.116388 12 H 1.073384 2.109599 2.705490 3.422710 3.223666 13 H 3.366258 2.139697 1.075479 2.526847 3.414558 14 H 2.710460 2.129811 1.076528 2.403144 3.283424 15 H 3.513956 3.283487 2.402434 1.076510 2.129825 16 H 4.122005 3.413494 2.527351 1.075479 2.139657 6 7 8 9 10 6 C 0.000000 7 H 2.614774 0.000000 8 H 3.366355 2.420492 0.000000 9 H 2.089369 3.726426 3.137589 0.000000 10 H 1.073387 2.960129 3.995270 3.043960 0.000000 11 H 1.073233 2.559282 3.727268 2.420756 1.814475 12 H 2.428742 1.814474 3.043956 3.996951 2.136426 13 H 4.121655 4.247427 2.431783 3.730813 4.417023 14 H 3.511684 3.769512 3.050787 4.045453 3.368792 15 H 2.710672 4.468779 4.043841 3.050704 2.561774 16 H 3.366128 4.955300 3.727194 2.431696 3.752216 11 12 13 14 15 11 H 0.000000 12 H 2.959342 0.000000 13 H 4.956236 3.752518 0.000000 14 H 4.466970 2.561847 1.800360 0.000000 15 H 3.769613 3.373538 2.993422 2.247628 0.000000 16 H 4.247419 4.419761 2.547217 2.995359 1.800298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5324925 3.7607349 2.3804667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8438417699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000076 -0.000112 0.000099 Rot= 1.000000 0.000015 -0.000013 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.607034171 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=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.06D-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= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-12 4.35D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021565235 -0.001809390 0.000634380 2 6 -0.000387100 0.005735804 0.000981449 3 6 -0.023625868 -0.003750006 -0.002339602 4 6 0.023604362 -0.003801314 -0.002412743 5 6 0.000418311 0.005728297 0.000952081 6 6 -0.021603506 -0.001726146 0.000592607 7 1 0.000403609 -0.000018856 0.000065939 8 1 0.000239526 0.000223645 -0.000009056 9 1 -0.000205286 0.000222940 -0.000004318 10 1 0.001063548 -0.000292129 0.000581235 11 1 -0.000392712 -0.000020272 0.000070014 12 1 -0.001078962 -0.000294845 0.000576879 13 1 -0.000213266 0.000184480 -0.000190197 14 1 0.001108542 -0.000280956 0.000352584 15 1 -0.001120687 -0.000277780 0.000340902 16 1 0.000224254 0.000176528 -0.000192154 ------------------------------------------------------------------- Cartesian Forces: Max 0.023625868 RMS 0.006721577 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 = 0.000014112 at pt 27 Maximum DWI gradient std dev = 0.018383771 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.58095 # 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 1.132791 1.197523 -0.182117 2 6 0 1.388465 0.015796 0.407533 3 6 0 1.002317 -1.217680 -0.192680 4 6 0 -1.005865 -1.215069 -0.191764 5 6 0 -1.388952 0.020222 0.406830 6 6 0 -1.128733 1.200424 -0.183873 7 1 0 1.288187 2.123521 0.337195 8 1 0 1.570442 0.004478 1.468126 9 1 0 -1.572773 0.010657 1.467116 10 1 0 -1.053540 1.271804 -1.251660 11 1 0 -1.282365 2.127617 0.333827 12 1 0 1.059735 1.270658 -1.249937 13 1 0 1.267571 -2.123284 0.325086 14 1 0 1.133725 -1.291061 -1.259647 15 1 0 -1.137771 -1.289613 -1.258585 16 1 0 -1.273485 -2.119246 0.327290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345189 0.000000 3 C 2.418747 1.425071 0.000000 4 C 3.224057 2.758079 2.008184 0.000000 5 C 2.844659 2.777421 2.758619 1.425137 0.000000 6 C 2.261527 2.844185 3.223147 2.418629 1.345184 7 H 1.072990 2.111281 3.395013 4.085176 3.405260 8 H 2.082834 1.076152 2.138857 3.298467 3.143980 9 H 3.383593 3.145103 3.300730 2.139082 1.076146 10 H 2.435054 3.208405 3.397869 2.703736 2.104649 11 H 2.638987 3.405664 4.085094 3.395033 2.111352 12 H 1.072811 2.104743 2.704240 3.400775 3.210068 13 H 3.362020 2.144080 1.076364 2.502099 3.414442 14 H 2.711848 2.133602 1.077531 2.392487 3.295529 15 H 3.535545 3.295741 2.391925 1.077526 2.133627 16 H 4.129240 3.413330 2.502492 1.076371 2.144058 6 7 8 9 10 6 C 0.000000 7 H 2.639153 0.000000 8 H 3.383036 2.418474 0.000000 9 H 2.082902 3.731757 3.143221 0.000000 10 H 1.072809 2.955262 3.986055 3.041684 0.000000 11 H 1.072989 2.570558 3.732675 2.418719 1.816191 12 H 2.435327 1.816192 3.041693 3.987490 2.113276 13 H 4.128964 4.246873 2.434264 3.731687 4.404578 14 H 3.533200 3.772683 3.051211 4.056457 3.369342 15 H 2.712078 4.481213 4.055125 3.051127 2.562811 16 H 3.361911 4.956142 3.728221 2.434187 3.747089 11 12 13 14 15 11 H 0.000000 12 H 2.954339 0.000000 13 H 4.957057 3.747364 0.000000 14 H 4.479287 2.562805 1.794963 0.000000 15 H 3.772817 3.374032 2.998114 2.271497 0.000000 16 H 4.246878 4.407154 2.541060 2.999820 1.794912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5280695 3.7609102 2.3794300 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8218946544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000004 -0.000091 0.000120 Rot= 1.000000 0.000019 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.611656967 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 7.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027783630 -0.001600757 0.000507881 2 6 -0.000903705 0.006307688 0.001563248 3 6 -0.031661782 -0.004489318 -0.002875386 4 6 0.031634197 -0.004572258 -0.002954502 5 6 0.000947931 0.006297960 0.001533782 6 6 -0.027813996 -0.001504602 0.000465443 7 1 0.000894213 0.000031374 0.000035619 8 1 0.000407493 0.000219446 0.000003700 9 1 -0.000385507 0.000216624 0.000004422 10 1 0.001176314 -0.000328446 0.000638809 11 1 -0.000886025 0.000032748 0.000039856 12 1 -0.001190339 -0.000331455 0.000638321 13 1 -0.000530413 0.000212752 -0.000218964 14 1 0.001197561 -0.000352376 0.000420791 15 1 -0.001212342 -0.000348370 0.000418801 16 1 0.000542771 0.000208990 -0.000221822 ------------------------------------------------------------------- Cartesian Forces: Max 0.031661782 RMS 0.008789383 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 = 0.000014329 at pt 28 Maximum DWI gradient std dev = 0.011092273 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 0.87138 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152634 1.196453 -0.181652 2 6 0 1.387663 0.020082 0.408654 3 6 0 0.979327 -1.220721 -0.194521 4 6 0 -0.982894 -1.218172 -0.193656 5 6 0 -1.388119 0.024499 0.407931 6 6 0 -1.148594 1.199421 -0.183438 7 1 0 1.297474 2.124163 0.337369 8 1 0 1.574261 0.005892 1.468267 9 1 0 -1.576446 0.012047 1.467254 10 1 0 -1.044185 1.269417 -1.248381 11 1 0 -1.291589 2.128279 0.334034 12 1 0 1.050274 1.268251 -1.246675 13 1 0 1.262022 -2.121993 0.323528 14 1 0 1.143121 -1.294079 -1.258036 15 1 0 -1.147287 -1.292607 -1.257000 16 1 0 -1.267844 -2.117981 0.325710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336992 0.000000 3 C 2.423413 1.438801 0.000000 4 C 3.223513 2.741457 1.962223 0.000000 5 C 2.859459 2.775785 2.741956 1.438870 0.000000 6 C 2.301230 2.859023 3.222617 2.423287 1.336986 7 H 1.072850 2.107219 3.401818 4.080841 3.409688 8 H 2.077845 1.076011 2.150207 3.286238 3.146483 9 H 3.401409 3.147481 3.288341 2.150434 1.076005 10 H 2.443204 3.196949 3.377278 2.702647 2.100352 11 H 2.666169 3.410052 4.080715 3.401836 2.107289 12 H 1.072337 2.100445 2.703154 3.380078 3.198500 13 H 3.358460 2.147444 1.077303 2.474676 3.411422 14 H 2.713198 2.136510 1.078552 2.378782 3.304735 15 H 3.555478 3.305076 2.378343 1.078549 2.136531 16 H 4.135408 3.410265 2.474973 1.077308 2.147429 6 7 8 9 10 6 C 0.000000 7 H 2.666390 0.000000 8 H 3.400968 2.417150 0.000000 9 H 2.077908 3.741268 3.150713 0.000000 10 H 1.072335 2.954413 3.979062 3.039565 0.000000 11 H 1.072848 2.589068 3.742207 2.417389 1.817385 12 H 2.443406 1.817385 3.039576 3.980341 2.094461 13 H 4.135200 4.246326 2.436352 3.730836 4.392169 14 H 3.553064 3.775383 3.050989 4.065614 3.369853 15 H 2.713437 4.493682 4.064481 3.050879 2.564112 16 H 3.358364 4.957496 3.727443 2.436264 3.741958 11 12 13 14 15 11 H 0.000000 12 H 2.953407 0.000000 13 H 4.958412 3.742209 0.000000 14 H 4.491663 2.564037 1.789112 0.000000 15 H 3.775536 3.374519 2.998453 2.290408 0.000000 16 H 4.246335 4.394614 2.529870 2.999969 1.789063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5227296 3.7611626 2.3782023 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8017213317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000002 -0.000084 0.000148 Rot= 1.000000 0.000024 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.617219647 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 6.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 3.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031069414 -0.000952322 0.000134241 2 6 -0.001536249 0.005649196 0.002043696 3 6 -0.036474473 -0.004465401 -0.003022587 4 6 0.036445984 -0.004566040 -0.003097704 5 6 0.001580909 0.005636082 0.002013398 6 6 -0.031091604 -0.000848223 0.000089105 7 1 0.001524249 0.000072457 -0.000032252 8 1 0.000565644 0.000134959 0.000006661 9 1 -0.000550394 0.000132003 0.000005748 10 1 0.001032447 -0.000291206 0.000654746 11 1 -0.001516828 0.000075676 -0.000028803 12 1 -0.001045551 -0.000294427 0.000653915 13 1 -0.000949728 0.000233100 -0.000207849 14 1 0.000997588 -0.000373435 0.000499396 15 1 -0.001011739 -0.000370978 0.000498144 16 1 0.000960331 0.000228557 -0.000209856 ------------------------------------------------------------------- Cartesian Forces: Max 0.036474473 RMS 0.009939325 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 = 0.000011957 at pt 33 Maximum DWI gradient std dev = 0.007738973 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 1.16181 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172272 1.195948 -0.181520 2 6 0 1.386519 0.023356 0.409942 3 6 0 0.956030 -1.223320 -0.196231 4 6 0 -0.959614 -1.220838 -0.195409 5 6 0 -1.386948 0.027765 0.409200 6 6 0 -1.168245 1.198982 -0.183335 7 1 0 1.310924 2.124869 0.336908 8 1 0 1.578842 0.006398 1.468359 9 1 0 -1.580930 0.012532 1.467335 10 1 0 -1.037261 1.267658 -1.245051 11 1 0 -1.304987 2.129017 0.333595 12 1 0 1.043260 1.266469 -1.243358 13 1 0 1.253693 -2.120607 0.322256 14 1 0 1.149611 -1.296869 -1.255710 15 1 0 -1.153878 -1.295388 -1.254691 16 1 0 -1.259442 -2.116627 0.324424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330677 0.000000 3 C 2.428958 1.451541 0.000000 4 C 3.222729 2.723749 1.915645 0.000000 5 C 2.874580 2.773471 2.724208 1.451612 0.000000 6 C 2.340520 2.874176 3.221841 2.428827 1.330669 7 H 1.072794 2.104140 3.408895 4.078291 3.417834 8 H 2.074230 1.075882 2.161241 3.273834 3.149315 9 H 3.420426 3.150230 3.275812 2.161470 1.075876 10 H 2.453218 3.187789 3.358304 2.701923 2.096704 11 H 2.696808 3.418163 4.078122 3.408909 2.104209 12 H 1.071969 2.096797 2.702432 3.361011 3.189240 13 H 3.355586 2.149863 1.078219 2.444645 3.405297 14 H 2.714505 2.138579 1.079527 2.361959 3.310698 15 H 3.573434 3.311149 2.361619 1.079525 2.138595 16 H 4.140334 3.404108 2.444871 1.078222 2.149851 6 7 8 9 10 6 C 0.000000 7 H 2.697072 0.000000 8 H 3.420064 2.416585 0.000000 9 H 2.074291 3.755350 3.159777 0.000000 10 H 1.071968 2.958273 3.974590 3.037755 0.000000 11 H 1.072791 2.615916 3.756284 2.416821 1.818170 12 H 2.453356 1.818168 3.037769 3.975750 2.080522 13 H 4.140178 4.245887 2.437914 3.727810 4.380098 14 H 3.570955 3.777665 3.050131 4.072513 3.370360 15 H 2.714755 4.506284 4.071536 3.049992 2.565716 16 H 3.355503 4.959559 3.724470 2.437810 3.737112 11 12 13 14 15 11 H 0.000000 12 H 2.957200 0.000000 13 H 4.960471 3.737341 0.000000 14 H 4.504181 2.565574 1.783075 0.000000 15 H 3.777835 3.375005 2.994019 2.303490 0.000000 16 H 4.245899 4.382433 2.513139 2.995391 1.783026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5170314 3.7612055 2.3768076 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7883742664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000001 -0.000079 0.000163 Rot= 1.000000 0.000028 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724378. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623246656 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=4700765. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 6.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 8.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 3.65D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.032208277 -0.000285662 -0.000276423 2 6 -0.002203879 0.004389813 0.002299602 3 6 -0.038382419 -0.003863561 -0.002849376 4 6 0.038354802 -0.003973520 -0.002917960 5 6 0.002243730 0.004373849 0.002268644 6 6 -0.032223456 -0.000178978 -0.000321560 7 1 0.002195427 0.000092065 -0.000114658 8 1 0.000684203 0.000001575 -0.000004214 9 1 -0.000673006 -0.000001308 -0.000006056 10 1 0.000740157 -0.000198973 0.000629036 11 1 -0.002188544 0.000097210 -0.000112217 12 1 -0.000751882 -0.000202945 0.000628721 13 1 -0.001369359 0.000238310 -0.000167478 14 1 0.000631044 -0.000360687 0.000556792 15 1 -0.000643218 -0.000360221 0.000555935 16 1 0.001378125 0.000233032 -0.000168789 ------------------------------------------------------------------- Cartesian Forces: Max 0.038382419 RMS 0.010352725 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 = 0.000009527 at pt 45 Maximum DWI gradient std dev = 0.005990990 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.45223 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191794 1.195845 -0.181658 2 6 0 1.385003 0.025707 0.411306 3 6 0 0.932732 -1.225396 -0.197756 4 6 0 -0.936332 -1.222981 -0.196973 5 6 0 -1.385410 0.030105 0.410546 6 6 0 -1.187774 1.198944 -0.183501 7 1 0 1.328893 2.125530 0.335838 8 1 0 1.584039 0.005878 1.468324 9 1 0 -1.586057 0.011992 1.467282 10 1 0 -1.032851 1.266684 -1.241788 11 1 0 -1.322908 2.129722 0.332540 12 1 0 1.038773 1.265465 -1.240100 13 1 0 1.242721 -2.119165 0.321331 14 1 0 1.153090 -1.299426 -1.252858 15 1 0 -1.157440 -1.297950 -1.251851 16 1 0 -1.248413 -2.115222 0.323491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325957 0.000000 3 C 2.435114 1.463136 0.000000 4 C 3.221781 2.705147 1.869065 0.000000 5 C 2.889920 2.770417 2.705568 1.463207 0.000000 6 C 2.379571 2.889544 3.220897 2.434980 1.325947 7 H 1.072806 2.101928 3.416192 4.077702 3.429844 8 H 2.071791 1.075776 2.171649 3.261223 3.152319 9 H 3.440490 3.153169 3.263093 2.171876 1.075769 10 H 2.465348 3.181001 3.341254 2.701737 2.093712 11 H 2.731346 3.430141 4.077492 3.416203 2.101995 12 H 1.071710 2.093805 2.702242 3.343878 3.182360 13 H 3.353339 2.151468 1.079059 2.412479 3.396232 14 H 2.715759 2.139908 1.080406 2.342311 3.313390 15 H 3.589321 3.313937 2.342049 1.080405 2.139921 16 H 4.144026 3.395021 2.412650 1.079061 2.151459 6 7 8 9 10 6 C 0.000000 7 H 2.731646 0.000000 8 H 3.440186 2.416722 0.000000 9 H 2.071852 3.774141 3.170102 0.000000 10 H 1.071709 2.967214 3.972713 3.036338 0.000000 11 H 1.072803 2.651807 3.775058 2.416954 1.818646 12 H 2.465429 1.818643 3.036352 3.973770 2.071626 13 H 4.143912 4.245594 2.438831 3.722501 4.368700 14 H 3.586785 3.779575 3.048666 4.076998 3.370962 15 H 2.716021 4.519161 4.076153 3.048499 2.567677 16 H 3.353269 4.962523 3.719206 2.438709 3.732807 11 12 13 14 15 11 H 0.000000 12 H 2.966088 0.000000 13 H 4.963427 3.733012 0.000000 14 H 4.516980 2.567469 1.777098 0.000000 15 H 3.779762 3.375587 2.984973 2.310531 0.000000 16 H 4.245607 4.370936 2.491137 2.986238 1.777051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5116370 3.7605337 2.3751986 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7865163744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000080 0.000166 Rot= 1.000000 0.000028 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.629381575 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 6.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.43D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.031952386 0.000166369 -0.000605482 2 6 -0.002813370 0.003019581 0.002316591 3 6 -0.037862272 -0.002929936 -0.002463097 4 6 0.037837012 -0.003042040 -0.002523385 5 6 0.002846668 0.003001346 0.002285074 6 6 -0.031962317 0.000272086 -0.000649072 7 1 0.002820174 0.000077439 -0.000192410 8 1 0.000753251 -0.000147575 -0.000028432 9 1 -0.000744682 -0.000150250 -0.000030787 10 1 0.000394908 -0.000076083 0.000577155 11 1 -0.002813828 0.000084458 -0.000190889 12 1 -0.000405091 -0.000081006 0.000577531 13 1 -0.001691996 0.000234534 -0.000112940 14 1 0.000226791 -0.000328046 0.000577165 15 1 -0.000236540 -0.000329641 0.000576561 16 1 0.001698906 0.000228765 -0.000113582 ------------------------------------------------------------------- Cartesian Forces: Max 0.037862272 RMS 0.010215008 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= -0.0018385103 Current lowest Hessian eigenvalue = 0.0005921972 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007352 at pt 33 Maximum DWI gradient std dev = 0.004786520 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 1.74266 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211366 1.195970 -0.182003 2 6 0 1.383112 0.027266 0.412667 3 6 0 0.909792 -1.226897 -0.199060 4 6 0 -0.913407 -1.224551 -0.198311 5 6 0 -1.383500 0.031653 0.411887 6 6 0 -1.207352 1.199133 -0.183873 7 1 0 1.351612 2.125960 0.334227 8 1 0 1.589718 0.004286 1.468084 9 1 0 -1.591679 0.010381 1.467023 10 1 0 -1.030921 1.266608 -1.238647 11 1 0 -1.345582 2.130209 0.330936 12 1 0 1.036774 1.265352 -1.236960 13 1 0 1.229596 -2.117655 0.320778 14 1 0 1.153779 -1.301745 -1.249668 15 1 0 -1.158194 -1.300288 -1.248668 16 1 0 -1.235243 -2.113753 0.322934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322496 0.000000 3 C 2.441623 1.473489 0.000000 4 C 3.220846 2.685952 1.823201 0.000000 5 C 2.905455 2.766615 2.686334 1.473559 0.000000 6 C 2.418721 2.905105 3.219962 2.441487 1.322486 7 H 1.072867 2.100395 3.423631 4.079195 3.445720 8 H 2.070277 1.075695 2.181165 3.248469 3.155365 9 H 3.461499 3.156158 3.250239 2.181388 1.075688 10 H 2.479786 3.176533 3.326361 2.702218 2.091337 11 H 2.770179 3.445985 4.078942 3.423638 2.100459 12 H 1.071555 2.091429 2.702714 3.328905 3.177803 13 H 3.351601 2.152370 1.079794 2.378980 3.384685 14 H 2.716947 2.140612 1.081160 2.320466 3.313079 15 H 3.603317 3.313709 2.320265 1.081160 2.140624 16 H 4.146700 3.383459 2.379111 1.079795 2.152361 6 7 8 9 10 6 C 0.000000 7 H 2.770510 0.000000 8 H 3.461246 2.417401 0.000000 9 H 2.070337 3.797613 3.181404 0.000000 10 H 1.071555 2.981422 3.973361 3.035327 0.000000 11 H 1.072864 2.697199 3.798505 2.417628 1.818903 12 H 2.479814 1.818900 3.035341 3.974323 2.067696 13 H 4.146622 4.245390 2.438982 3.715106 4.358323 14 H 3.600729 3.781140 3.046627 4.079170 3.371865 15 H 2.717225 4.532533 4.078441 3.046431 2.570069 16 H 3.351545 4.966600 3.711854 2.438839 3.729226 11 12 13 14 15 11 H 0.000000 12 H 2.980251 0.000000 13 H 4.967493 3.729404 0.000000 14 H 4.530278 2.569793 1.771371 0.000000 15 H 3.781346 3.376467 2.972001 2.311973 0.000000 16 H 4.245404 4.360468 2.464843 2.973190 1.771327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5071861 3.7583599 2.3732089 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7973479136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000084 0.000160 Rot= 1.000000 0.000025 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.635362900 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 6.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 6.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.030855860 0.000344310 -0.000817468 2 6 -0.003271502 0.001808583 0.002144234 3 6 -0.035354345 -0.001876329 -0.001967886 4 6 0.035332416 -0.001984613 -0.002018657 5 6 0.003298114 0.001788869 0.002112230 6 6 -0.030862323 0.000446887 -0.000858640 7 1 0.003337321 0.000023208 -0.000253444 8 1 0.000774769 -0.000285689 -0.000061101 9 1 -0.000767980 -0.000288042 -0.000063694 10 1 0.000058219 0.000055806 0.000513793 11 1 -0.003331596 0.000031863 -0.000252626 12 1 -0.000066839 0.000049955 0.000514854 13 1 -0.001853282 0.000230364 -0.000056520 14 1 -0.000118837 -0.000283126 0.000560909 15 1 0.000111457 -0.000286565 0.000560488 16 1 0.001858547 0.000224521 -0.000056472 ------------------------------------------------------------------- Cartesian Forces: Max 0.035354345 RMS 0.009670839 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 = 0.000005790 at pt 33 Maximum DWI gradient std dev = 0.003974148 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 2.03309 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231249 1.196161 -0.182504 2 6 0 1.380873 0.028176 0.413966 3 6 0 0.887632 -1.227802 -0.200123 4 6 0 -0.891260 -1.225525 -0.199404 5 6 0 -1.381245 0.032549 0.413165 6 6 0 -1.227238 1.199391 -0.184400 7 1 0 1.379292 2.125918 0.332161 8 1 0 1.595770 0.001632 1.467582 9 1 0 -1.597683 0.007711 1.466499 10 1 0 -1.031412 1.267519 -1.235642 11 1 0 -1.373219 2.130239 0.328874 12 1 0 1.037203 1.266215 -1.233948 13 1 0 1.215071 -2.116019 0.320596 14 1 0 1.152154 -1.303803 -1.246303 15 1 0 -1.156621 -1.302380 -1.245310 16 1 0 -1.220681 -2.112161 0.322755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319982 0.000000 3 C 2.448260 1.482522 0.000000 4 C 3.220231 2.666566 1.778893 0.000000 5 C 2.921291 2.762121 2.666910 1.482591 0.000000 6 C 2.458490 2.920964 3.219346 2.448127 1.319971 7 H 1.072961 2.099337 3.431106 4.082907 3.465447 8 H 2.069434 1.075635 2.189568 3.235749 3.158381 9 H 3.483458 3.159120 3.237424 2.189780 1.075628 10 H 2.496763 3.174318 3.313857 2.703460 2.089521 11 H 2.813763 3.465679 4.082612 3.431109 2.099398 12 H 1.071493 2.089610 2.703939 3.316326 3.175501 13 H 3.350210 2.152621 1.080414 2.345210 3.371315 14 H 2.718041 2.140789 1.081777 2.297317 3.310254 15 H 3.615824 3.310959 2.297161 1.081777 2.140801 16 H 4.148764 3.370081 2.345310 1.080413 2.152611 6 7 8 9 10 6 C 0.000000 7 H 2.814123 0.000000 8 H 3.483252 2.418395 0.000000 9 H 2.069493 3.825690 3.193459 0.000000 10 H 1.071494 3.001057 3.976427 3.034691 0.000000 11 H 1.072957 2.752516 3.826554 2.418615 1.819018 12 H 2.496741 1.819014 3.034704 3.977295 2.068616 13 H 4.148715 4.245130 2.438228 3.706064 4.349355 14 H 3.613189 3.782344 3.044032 4.079335 3.373392 15 H 2.718341 4.546701 4.078711 3.043811 2.572965 16 H 3.350168 4.972048 3.702857 2.438060 3.726481 11 12 13 14 15 11 H 0.000000 12 H 2.999848 0.000000 13 H 4.972928 3.726627 0.000000 14 H 4.544375 2.572617 1.766019 0.000000 15 H 3.782571 3.377969 2.956178 2.308776 0.000000 16 H 4.245145 4.351413 2.435756 2.957319 1.765978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5042353 3.7535484 2.3705166 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8162597857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000091 0.000147 Rot= 1.000000 0.000018 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.640994108 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 5.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 9.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-10 4.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029270939 0.000288985 -0.000921993 2 6 -0.003492904 0.000866937 0.001855723 3 6 -0.031235058 -0.000859544 -0.001446984 4 6 0.031217000 -0.000959070 -0.001487524 5 6 0.003513376 0.000846799 0.001823379 6 6 -0.029275384 0.000387073 -0.000960387 7 1 0.003709435 -0.000068272 -0.000292889 8 1 0.000755843 -0.000394445 -0.000094993 9 1 -0.000750314 -0.000396367 -0.000097632 10 1 -0.000240231 0.000180123 0.000448350 11 1 -0.003704443 -0.000058340 -0.000292522 12 1 0.000233100 0.000173500 0.000450004 13 1 -0.001829199 0.000230199 -0.000006238 14 1 -0.000351185 -0.000228707 0.000514686 15 1 0.000345846 -0.000233611 0.000514457 16 1 0.001833180 0.000224739 -0.000005437 ------------------------------------------------------------------- Cartesian Forces: Max 0.031235058 RMS 0.008829535 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 = 0.000004714 at pt 33 Maximum DWI gradient std dev = 0.003554132 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.32351 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251791 1.196283 -0.183128 2 6 0 1.378363 0.028568 0.415171 3 6 0 0.866782 -1.228105 -0.200938 4 6 0 -0.870421 -1.225897 -0.200244 5 6 0 -1.378723 0.032926 0.414347 6 6 0 -1.247783 1.199583 -0.185051 7 1 0 1.412196 2.125114 0.329735 8 1 0 1.602115 -0.002030 1.466788 9 1 0 -1.603985 0.004034 1.465682 10 1 0 -1.034347 1.269488 -1.232762 11 1 0 -1.406083 2.129522 0.326448 12 1 0 1.040084 1.268126 -1.231057 13 1 0 1.200083 -2.114173 0.320771 14 1 0 1.148873 -1.305542 -1.242909 15 1 0 -1.153381 -1.304166 -1.241919 16 1 0 -1.205663 -2.110359 0.322941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318158 0.000000 3 C 2.454834 1.490145 0.000000 4 C 3.220409 2.647536 1.737205 0.000000 5 C 2.937682 2.757090 2.647842 1.490210 0.000000 6 C 2.499577 2.937378 3.219520 2.454707 1.318147 7 H 1.073072 2.098559 3.438483 4.089069 3.489074 8 H 2.069035 1.075592 2.196653 3.223396 3.161368 9 H 3.506492 3.162052 3.224977 2.196851 1.075585 10 H 2.516648 3.174388 3.304078 2.705533 2.088216 11 H 2.862673 3.489273 4.088730 3.438484 2.098616 12 H 1.071511 2.088302 2.705984 3.306471 3.175484 13 H 3.348986 2.152216 1.080919 2.312462 3.356938 14 H 2.718981 2.140501 1.082255 2.273993 3.305561 15 H 3.627414 3.306335 2.273870 1.082256 2.140516 16 H 4.150791 3.355697 2.312541 1.080918 2.152202 6 7 8 9 10 6 C 0.000000 7 H 2.863058 0.000000 8 H 3.506332 2.419442 0.000000 9 H 2.069091 3.858329 3.206106 0.000000 10 H 1.071513 3.026395 3.981867 3.034380 0.000000 11 H 1.073069 2.818285 3.859164 2.419652 1.819061 12 H 2.516577 1.819057 3.034394 3.982641 2.074432 13 H 4.150769 4.244600 2.436418 3.696000 4.342270 14 H 3.624731 3.783113 3.040893 4.077950 3.375994 15 H 2.719309 4.562043 4.077426 3.040646 2.576422 16 H 3.348962 4.979203 3.692838 2.436221 3.724638 11 12 13 14 15 11 H 0.000000 12 H 3.025154 0.000000 13 H 4.980069 3.724744 0.000000 14 H 4.559644 2.575993 1.761137 0.000000 15 H 3.783364 3.380546 2.938861 2.302255 0.000000 16 H 4.244616 4.344243 2.405750 2.939976 1.761098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5032418 3.7445418 2.3666137 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8308362849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000099 0.000132 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.646128849 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.45D-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= 2.17D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 9.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.82D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027398488 0.000079404 -0.000942626 2 6 -0.003404125 0.000220731 0.001523264 3 6 -0.025887052 0.000011350 -0.000962075 4 6 0.025873047 -0.000075526 -0.000992138 5 6 0.003419251 0.000201491 0.001490880 6 6 -0.027401939 0.000172069 -0.000978220 7 1 0.003914072 -0.000188565 -0.000311274 8 1 0.000704870 -0.000462630 -0.000122284 9 1 -0.000700292 -0.000464017 -0.000124826 10 1 -0.000492103 0.000284495 0.000384730 11 1 -0.003909926 -0.000177793 -0.000311129 12 1 0.000486333 0.000277323 0.000386855 13 1 -0.001632809 0.000232090 0.000033017 14 1 -0.000452850 -0.000165953 0.000445577 15 1 0.000449108 -0.000171886 0.000445602 16 1 0.001635928 0.000227417 0.000034645 ------------------------------------------------------------------- Cartesian Forces: Max 0.027401939 RMS 0.007789372 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 = 0.000003888 at pt 29 Maximum DWI gradient std dev = 0.003543209 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 2.61389 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273387 1.196222 -0.183857 2 6 0 1.375745 0.028568 0.416273 3 6 0 0.847943 -1.227823 -0.201507 4 6 0 -0.851592 -1.225679 -0.200834 5 6 0 -1.376094 0.032911 0.415423 6 6 0 -1.269382 1.199596 -0.185808 7 1 0 1.450565 2.123220 0.327047 8 1 0 1.608684 -0.006593 1.465718 9 1 0 -1.610513 -0.000539 1.464586 10 1 0 -1.039911 1.272569 -1.230007 11 1 0 -1.444415 2.127732 0.323760 12 1 0 1.045597 1.271136 -1.228284 13 1 0 1.185713 -2.112050 0.321272 14 1 0 1.144715 -1.306851 -1.239631 15 1 0 -1.149255 -1.305536 -1.238641 16 1 0 -1.191265 -2.108275 0.323462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316833 0.000000 3 C 2.461160 1.496243 0.000000 4 C 3.222022 2.629636 1.699536 0.000000 5 C 2.955026 2.751842 2.629903 1.496303 0.000000 6 C 2.542772 2.954743 3.221129 2.461043 1.316822 7 H 1.073192 2.097886 3.445578 4.098013 3.516703 8 H 2.068885 1.075560 2.202219 3.211935 3.164424 9 H 3.530790 3.165050 3.213424 2.202397 1.075553 10 H 2.540001 3.176975 3.297538 2.708487 2.087393 11 H 2.917504 3.516866 4.097628 3.445577 2.097938 12 H 1.071601 2.087473 2.708899 3.299858 3.177980 13 H 3.347761 2.151135 1.081316 2.282292 3.342540 14 H 2.719667 2.139798 1.082599 2.251872 3.299794 15 H 3.638757 3.300636 2.251773 1.082600 2.139818 16 H 4.153502 3.341295 2.282358 1.081314 2.151115 6 7 8 9 10 6 C 0.000000 7 H 2.917913 0.000000 8 H 3.530679 2.420263 0.000000 9 H 2.068936 3.895452 3.219203 0.000000 10 H 1.071603 3.057858 3.989767 3.034341 0.000000 11 H 1.073188 2.894985 3.896258 2.420457 1.819098 12 H 2.539882 1.819094 3.034354 3.990442 2.085508 13 H 4.153507 4.243547 2.433436 3.685719 4.337685 14 H 3.636026 3.783307 3.037244 4.075601 3.380250 15 H 2.720032 4.578953 4.075173 3.036974 2.580437 16 H 3.347756 4.988470 3.682599 2.433205 3.723745 11 12 13 14 15 11 H 0.000000 12 H 3.056592 0.000000 13 H 4.989321 3.723802 0.000000 14 H 4.576477 2.579917 1.756827 0.000000 15 H 3.783589 3.384778 2.921620 2.293970 0.000000 16 H 4.243565 4.339572 2.376982 2.922728 1.756792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5045533 3.7293424 2.3607942 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8191885827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000001 -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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.650674224 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= 4.52D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025345328 -0.000200301 -0.000901423 2 6 -0.002953540 -0.000142473 0.001207366 3 6 -0.019823310 0.000664996 -0.000558006 4 6 0.019813246 0.000593267 -0.000577842 5 6 0.002964202 -0.000159297 0.001175428 6 6 -0.025348402 -0.000113829 -0.000934413 7 1 0.003937452 -0.000323714 -0.000312331 8 1 0.000630535 -0.000484533 -0.000135618 9 1 -0.000626743 -0.000485299 -0.000137959 10 1 -0.000699586 0.000358722 0.000322914 11 1 -0.003934247 -0.000312594 -0.000312238 12 1 0.000695023 0.000351262 0.000325380 13 1 -0.001309618 0.000229426 0.000057688 14 1 -0.000436835 -0.000097455 0.000360255 15 1 0.000434228 -0.000103993 0.000360611 16 1 0.001312265 0.000225815 0.000060189 ------------------------------------------------------------------- Cartesian Forces: Max 0.025348402 RMS 0.006665127 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 = 0.000003008 at pt 28 Maximum DWI gradient std dev = 0.003931608 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 2.90418 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296361 1.195883 -0.184679 2 6 0 1.373314 0.028306 0.417287 3 6 0 0.831968 -1.226995 -0.201851 4 6 0 -0.835624 -1.224912 -0.201192 5 6 0 -1.373655 0.032635 0.416407 6 6 0 -1.292359 1.199336 -0.186660 7 1 0 1.494280 2.119922 0.324214 8 1 0 1.615377 -0.011838 1.464459 9 1 0 -1.617166 -0.005788 1.463301 10 1 0 -1.048452 1.276735 -1.227420 11 1 0 -1.488095 2.124555 0.320923 12 1 0 1.054093 1.275219 -1.225672 13 1 0 1.173113 -2.109647 0.322018 14 1 0 1.140524 -1.307574 -1.236643 15 1 0 -1.145090 -1.306334 -1.235648 16 1 0 -1.178636 -2.105906 0.324240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 C 2.467042 1.500722 0.000000 4 C 3.225815 2.613901 1.667594 0.000000 5 C 2.973792 2.746973 2.614131 1.500776 0.000000 6 C 2.588723 2.973529 3.224915 2.466941 1.315861 7 H 1.073308 2.097177 3.452137 4.110038 3.548283 8 H 2.068820 1.075535 2.206111 3.202085 3.167760 9 H 3.556472 3.168324 3.203487 2.206265 1.075528 10 H 2.567488 3.182544 3.294910 2.712320 2.087033 11 H 2.978466 3.548409 4.109607 3.452137 2.097222 12 H 1.071753 2.087106 2.712679 3.297157 3.183457 13 H 3.346410 2.149418 1.081616 2.256442 3.329310 14 H 2.719965 2.138750 1.082818 2.232522 3.293908 15 H 3.650522 3.294817 2.232440 1.082820 2.138777 16 H 4.157694 3.328058 2.256498 1.081613 2.149391 6 7 8 9 10 6 C 0.000000 7 H 2.978897 0.000000 8 H 3.556412 2.420583 0.000000 9 H 2.068864 3.936656 3.232548 0.000000 10 H 1.071756 3.095806 4.000327 3.034515 0.000000 11 H 1.073304 2.982381 3.937434 2.420754 1.819189 12 H 2.567321 1.819184 3.034528 4.000897 2.102546 13 H 4.157724 4.241745 2.429315 3.676194 4.336322 14 H 3.647736 3.782742 3.033211 4.072983 3.386791 15 H 2.720377 4.597681 4.072650 3.032920 2.584890 16 H 3.346428 5.000210 3.673109 2.429045 3.723823 11 12 13 14 15 11 H 0.000000 12 H 3.094518 0.000000 13 H 5.001049 3.723819 0.000000 14 H 4.595123 2.584262 1.753227 0.000000 15 H 3.783063 3.391301 2.906148 2.285614 0.000000 16 H 4.241765 4.338123 2.351753 2.907266 1.753195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5083475 3.7057734 2.3522362 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7506783594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000001 -0.000112 0.000092 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654605404 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023176837 -0.000475942 -0.000816295 2 6 -0.002142386 -0.000262290 0.000951297 3 6 -0.013790843 0.001069037 -0.000264650 4 6 0.013784351 0.001012962 -0.000275109 5 6 0.002149496 -0.000275191 0.000920485 6 6 -0.023179813 -0.000396351 -0.000847008 7 1 0.003777221 -0.000452628 -0.000300584 8 1 0.000542659 -0.000460693 -0.000129500 9 1 -0.000539581 -0.000460800 -0.000131572 10 1 -0.000866501 0.000393914 0.000260992 11 1 -0.003775000 -0.000441687 -0.000300471 12 1 0.000862978 0.000386449 0.000263662 13 1 -0.000932657 0.000215298 0.000064856 14 1 -0.000341338 -0.000029064 0.000267480 15 1 0.000339451 -0.000035844 0.000268219 16 1 0.000935126 0.000212830 0.000068198 ------------------------------------------------------------------- Cartesian Forces: Max 0.023179813 RMS 0.005597911 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 = 0.000001952 at pt 33 Maximum DWI gradient std dev = 0.004622846 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 = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 3.19435 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320765 1.195206 -0.185576 2 6 0 1.371522 0.027927 0.418249 3 6 0 0.819587 -1.225710 -0.202010 4 6 0 -0.823249 -1.223681 -0.201358 5 6 0 -1.371857 0.032244 0.417336 6 6 0 -1.316766 1.198744 -0.187591 7 1 0 1.542307 2.115055 0.321372 8 1 0 1.622025 -0.017392 1.463201 9 1 0 -1.623778 -0.011339 1.462015 10 1 0 -1.060350 1.281769 -1.225116 11 1 0 -1.536093 2.119823 0.318076 12 1 0 1.065951 1.280157 -1.223337 13 1 0 1.163240 -2.107072 0.322844 14 1 0 1.137048 -1.307552 -1.234131 15 1 0 -1.141637 -1.306402 -1.233125 16 1 0 -1.168731 -2.103356 0.325116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315189 0.000000 3 C 2.472303 1.503648 0.000000 4 C 3.232347 2.601434 1.642838 0.000000 5 C 2.994361 2.743383 2.601628 1.503696 0.000000 6 C 2.637535 2.994119 3.231438 2.472224 1.315177 7 H 1.073405 2.096343 3.457884 4.125077 3.583247 8 H 2.068724 1.075514 2.208363 3.194567 3.171692 9 H 3.583384 3.172194 3.195889 2.208490 1.075508 10 H 2.599586 3.191672 3.296720 2.716906 2.087102 11 H 3.044704 3.583336 4.124599 3.457887 2.096380 12 H 1.071958 2.087165 2.717199 3.298897 3.192491 13 H 3.344899 2.147255 1.081836 2.236360 3.318482 14 H 2.719745 2.137484 1.082937 2.217300 3.288921 15 H 3.663171 3.289899 2.217230 1.082939 2.137521 16 H 4.164002 3.317217 2.236411 1.081832 2.147220 6 7 8 9 10 6 C 0.000000 7 H 3.045155 0.000000 8 H 3.583377 2.420218 0.000000 9 H 2.068757 3.980792 3.245808 0.000000 10 H 1.071961 3.140035 4.013727 3.034840 0.000000 11 H 1.073402 3.078406 3.981546 2.420359 1.819371 12 H 2.599372 1.819367 3.034853 4.014189 2.126302 13 H 4.164059 4.239109 2.424389 3.668415 4.338753 14 H 3.660323 3.781277 3.029078 4.070814 3.396059 15 H 2.720214 4.618049 4.070571 3.028767 2.589459 16 H 3.344943 5.014452 3.665352 2.424076 3.724787 11 12 13 14 15 11 H 0.000000 12 H 3.138730 0.000000 13 H 5.015283 3.724709 0.000000 14 H 4.615401 2.588707 1.750454 0.000000 15 H 3.781645 3.400562 2.893885 2.278685 0.000000 16 H 4.239133 4.340469 2.331975 2.895025 1.750425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5145138 3.6723393 2.3403005 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5943319283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000001 -0.000117 0.000064 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.657970982 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 9.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.64D-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 0.020959817 -0.000697033 -0.000706142 2 6 -0.001075079 -0.000213716 0.000773806 3 6 -0.008665281 0.001246182 -0.000090325 4 6 0.008661788 0.001203956 -0.000092884 5 6 0.001079524 -0.000221620 0.000744931 6 6 -0.020962730 -0.000624849 -0.000734971 7 1 0.003457013 -0.000547164 -0.000278716 8 1 0.000452739 -0.000401182 -0.000103318 9 1 -0.000450360 -0.000400670 -0.000105104 10 1 -0.000992416 0.000385212 0.000197757 11 1 -0.003455723 -0.000536906 -0.000278633 12 1 0.000989758 0.000378030 0.000200488 13 1 -0.000586676 0.000188088 0.000053959 14 1 -0.000220579 0.000030895 0.000180011 15 1 0.000219084 0.000024152 0.000181132 16 1 0.000589122 0.000186625 0.000058012 ------------------------------------------------------------------- Cartesian Forces: Max 0.020962730 RMS 0.004712618 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 = 0.000000877 at pt 26 Maximum DWI gradient std dev = 0.005428099 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 = 0.29009 NET REACTION COORDINATE UP TO THIS POINT = 3.48444 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346295 1.194176 -0.186520 2 6 0 1.370854 0.027562 0.419206 3 6 0 0.810902 -1.224088 -0.202052 4 6 0 -0.814567 -1.222107 -0.201399 5 6 0 -1.371186 0.031873 0.418258 6 6 0 -1.342299 1.197802 -0.188570 7 1 0 1.592574 2.108762 0.318659 8 1 0 1.628427 -0.022798 1.462193 9 1 0 -1.630147 -0.016734 1.460979 10 1 0 -1.075765 1.287189 -1.223266 11 1 0 -1.586339 2.113675 0.315355 12 1 0 1.081330 1.285472 -1.221448 13 1 0 1.156388 -2.104516 0.323506 14 1 0 1.134652 -1.306708 -1.232213 15 1 0 -1.139264 -1.305660 -1.231189 16 1 0 -1.161842 -2.100817 0.325844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314722 0.000000 3 C 2.476870 1.505369 0.000000 4 C 3.241599 2.592853 1.625471 0.000000 5 C 3.016853 2.742043 2.593015 1.505411 0.000000 6 C 2.688597 3.016630 3.240680 2.476817 1.314711 7 H 1.073464 2.095391 3.462663 4.142399 3.620395 8 H 2.068545 1.075501 2.209333 3.189686 3.176549 9 H 3.611061 3.176990 3.190940 2.209433 1.075495 10 H 2.636260 3.204734 3.302863 2.721948 2.087509 11 H 3.114112 3.620448 4.141876 3.462673 2.095418 12 H 1.072202 2.087560 2.722166 3.304977 3.205461 13 H 3.343286 2.144974 1.082001 2.222349 3.310856 14 H 2.718950 2.136177 1.082992 2.206625 3.285586 15 H 3.676753 3.286636 2.206564 1.082995 2.136225 16 H 4.172559 3.309572 2.222397 1.081997 2.144931 6 7 8 9 10 6 C 0.000000 7 H 3.114580 0.000000 8 H 3.611107 2.419195 0.000000 9 H 2.068566 4.025985 3.258580 0.000000 10 H 1.072206 3.189443 4.029939 3.035247 0.000000 11 H 1.073461 3.178918 4.026719 2.419300 1.819649 12 H 2.636001 1.819645 3.035262 4.030293 2.157096 13 H 4.172645 4.235799 2.419293 3.662985 4.344959 14 H 3.673833 3.778933 3.025238 4.069574 3.407979 15 H 2.719485 4.639315 4.069417 3.024908 2.593638 16 H 3.343363 5.030647 3.659925 2.418934 3.726357 11 12 13 14 15 11 H 0.000000 12 H 3.188125 0.000000 13 H 5.031476 3.726196 0.000000 14 H 4.636570 2.592751 1.748494 0.000000 15 H 3.779356 3.412491 2.885353 2.273916 0.000000 16 H 4.235829 4.346595 2.318234 2.886527 1.748467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226429 3.6293127 2.3249503 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3354179007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000001 -0.000121 0.000031 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.660865024 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018775170 -0.000851178 -0.000593393 2 6 0.000034649 -0.000098139 0.000665020 3 6 -0.005019334 0.001278513 -0.000013611 4 6 0.005018183 0.001246781 -0.000010067 5 6 -0.000032110 -0.000100841 0.000638844 6 6 -0.018777947 -0.000786638 -0.000620723 7 1 0.003036734 -0.000584214 -0.000247446 8 1 0.000370812 -0.000325517 -0.000064323 9 1 -0.000369125 -0.000324515 -0.000065855 10 1 -0.001073160 0.000337462 0.000135318 11 1 -0.003036208 -0.000575014 -0.000247553 12 1 0.001071204 0.000330821 0.000137994 13 1 -0.000332571 0.000153902 0.000029631 14 1 -0.000122360 0.000075977 0.000110260 15 1 0.000121041 0.000069441 0.000111703 16 1 0.000335022 0.000153160 0.000034202 ------------------------------------------------------------------- Cartesian Forces: Max 0.018777947 RMS 0.004042126 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 = 0.000000168 at pt 21 Maximum DWI gradient std dev = 0.006133669 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.77460 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372503 1.192812 -0.187479 2 6 0 1.371604 0.027284 0.420202 3 6 0 0.805232 -1.222214 -0.202043 4 6 0 -0.808897 -1.220274 -0.201381 5 6 0 -1.371933 0.031594 0.419219 6 6 0 -1.368512 1.196528 -0.189569 7 1 0 1.642831 2.101459 0.316156 8 1 0 1.634426 -0.027725 1.461643 9 1 0 -1.636122 -0.021640 1.460401 10 1 0 -1.094531 1.292389 -1.222018 11 1 0 -1.636583 2.106519 0.312839 12 1 0 1.100067 1.290562 -1.220155 13 1 0 1.152039 -2.102136 0.323767 14 1 0 1.133196 -1.305077 -1.230880 15 1 0 -1.137831 -1.304142 -1.229830 16 1 0 -1.157451 -2.098445 0.326189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314432 0.000000 3 C 2.480797 1.506390 0.000000 4 C 3.252950 2.587924 1.614131 0.000000 5 C 3.041124 2.743541 2.588059 1.506429 0.000000 6 C 2.741018 3.040918 3.252019 2.480773 1.314421 7 H 1.073483 2.094419 3.466540 4.160856 3.658383 8 H 2.068312 1.075500 2.209574 3.187107 3.182509 9 H 3.638987 3.182895 3.188308 2.209648 1.075495 10 H 2.677021 3.221676 3.312503 2.727042 2.088112 11 H 3.184302 3.658405 4.160291 3.466559 2.094437 12 H 1.072472 2.088151 2.727182 3.314565 3.222317 13 H 3.341655 2.142881 1.082134 2.213308 3.306411 14 H 2.717610 2.134970 1.083020 2.199724 3.284082 15 H 3.690942 3.285204 2.199671 1.083022 2.135031 16 H 4.182929 3.305099 2.213354 1.082130 2.142832 6 7 8 9 10 6 C 0.000000 7 H 3.184783 0.000000 8 H 3.639084 2.417774 0.000000 9 H 2.068320 4.070427 3.270554 0.000000 10 H 1.072477 3.242487 4.048696 3.035682 0.000000 11 H 1.073480 3.279420 4.071148 2.417841 1.820004 12 H 2.676720 1.820000 3.035698 4.048948 2.194599 13 H 4.183046 4.232156 2.414672 3.659815 4.354231 14 H 3.687940 3.775915 3.022009 4.069316 3.421941 15 H 2.718218 4.660502 4.069235 3.021663 2.596904 16 H 3.341766 5.047858 3.656736 2.414267 3.728091 11 12 13 14 15 11 H 0.000000 12 H 3.241158 0.000000 13 H 5.048693 3.727841 0.000000 14 H 4.657653 2.595873 1.747165 0.000000 15 H 3.776399 3.426481 2.879924 2.271028 0.000000 16 H 4.232194 4.355793 2.309494 2.881139 1.747139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323024 3.5787030 2.3068113 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9841900070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000001 -0.000126 -0.000006 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663379655 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= 4.45D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 9.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.016694580 -0.000957065 -0.000495100 2 6 0.000964117 0.000004377 0.000598623 3 6 -0.002805740 0.001262152 0.000005292 4 6 0.002806317 0.001237532 0.000013337 5 6 -0.000962923 0.000006185 0.000575653 6 6 -0.016697140 -0.000900100 -0.000521259 7 1 0.002591716 -0.000564997 -0.000209667 8 1 0.000300417 -0.000253117 -0.000024237 9 1 -0.000299386 -0.000251795 -0.000025566 10 1 -0.001107718 0.000265856 0.000078892 11 1 -0.002591731 -0.000557019 -0.000210139 12 1 0.001106332 0.000259933 0.000081451 13 1 -0.000179868 0.000121677 0.000000682 14 1 -0.000065008 0.000105635 0.000062377 15 1 0.000063744 0.000099375 0.000064068 16 1 0.000182292 0.000121370 0.000005594 ------------------------------------------------------------------- Cartesian Forces: Max 0.016697140 RMS 0.003530699 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 = 0.000000312 at pt 71 Maximum DWI gradient std dev = 0.006508304 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 4.06489 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399048 1.191126 -0.188436 2 6 0 1.373774 0.027097 0.421267 3 6 0 0.801597 -1.220096 -0.202032 4 6 0 -0.805261 -1.218193 -0.201353 5 6 0 -1.374103 0.031413 0.420248 6 6 0 -1.395061 1.194932 -0.190569 7 1 0 1.691575 2.093596 0.313882 8 1 0 1.639916 -0.032061 1.461651 9 1 0 -1.641596 -0.025948 1.460382 10 1 0 -1.116293 1.296859 -1.221447 11 1 0 -1.685321 2.098801 0.310543 12 1 0 1.121807 1.294921 -1.219534 13 1 0 1.149315 -2.099975 0.323493 14 1 0 1.132281 -1.302739 -1.230035 15 1 0 -1.136941 -1.301927 -1.228950 16 1 0 -1.154679 -2.096287 0.326017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314283 0.000000 3 C 2.484174 1.507108 0.000000 4 C 3.265572 2.585844 1.606859 0.000000 5 C 3.066887 2.747880 2.585958 1.507145 0.000000 6 C 2.794112 3.066696 3.264628 2.484181 1.314273 7 H 1.073475 2.093549 3.469694 4.179426 3.696254 8 H 2.068089 1.075514 2.209535 3.186123 3.189492 9 H 3.666795 3.189832 3.187288 2.209586 1.075510 10 H 2.721255 3.242103 3.324541 2.731816 2.088775 11 H 3.253642 3.696252 4.178824 3.469726 2.093558 12 H 1.072753 2.088802 2.731877 3.326563 3.242669 13 H 3.340027 2.141115 1.082253 2.207571 3.304514 14 H 2.715779 2.133912 1.083039 2.195314 3.284107 15 H 3.705297 3.285302 2.195265 1.083042 2.133986 16 H 4.194432 3.303165 2.207615 1.082248 2.141059 6 7 8 9 10 6 C 0.000000 7 H 3.254134 0.000000 8 H 3.666937 2.416291 0.000000 9 H 2.068083 4.113023 3.281518 0.000000 10 H 1.072758 3.297901 4.069611 3.036110 0.000000 11 H 1.073473 3.376902 4.113736 2.416319 1.820411 12 H 2.720917 1.820407 3.036128 4.069772 2.238102 13 H 4.194582 4.228496 2.410884 3.658318 4.365581 14 H 3.702203 3.772477 3.019519 4.069759 3.437159 15 H 2.716462 4.680856 4.069746 3.019157 2.598879 16 H 3.340175 5.065217 3.655196 2.410432 3.729551 11 12 13 14 15 11 H 0.000000 12 H 3.296563 0.000000 13 H 5.066068 3.729210 0.000000 14 H 4.677899 2.597702 1.746232 0.000000 15 H 3.773024 3.441751 2.876444 2.269223 0.000000 16 H 4.228544 4.367082 2.303998 2.877708 1.746208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433256 3.5230721 2.2867918 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5664879082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000135 -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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.665581212 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.014762795 -0.001036087 -0.000416020 2 6 0.001593050 0.000067814 0.000552992 3 6 -0.001591665 0.001249386 -0.000001283 4 6 0.001593436 0.001229371 0.000010147 5 6 -0.001592815 0.000072956 0.000533403 6 6 -0.014765070 -0.000986393 -0.000441299 7 1 0.002177834 -0.000512249 -0.000171151 8 1 0.000238578 -0.000193252 0.000008817 9 1 -0.000238128 -0.000191759 0.000007663 10 1 -0.001102473 0.000187866 0.000032842 11 1 -0.002178192 -0.000505467 -0.000172092 12 1 0.001101561 0.000182747 0.000035278 13 1 -0.000101117 0.000096759 -0.000025330 14 1 -0.000040069 0.000123803 0.000032167 15 1 0.000038790 0.000117818 0.000034053 16 1 0.000103485 0.000096687 -0.000020188 ------------------------------------------------------------------- Cartesian Forces: Max 0.014765070 RMS 0.003112505 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 = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006490735 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 4.35530 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425728 1.189111 -0.189386 2 6 0 1.377145 0.026975 0.422418 3 6 0 0.799197 -1.217698 -0.202045 4 6 0 -0.802856 -1.215831 -0.201342 5 6 0 -1.377476 0.031303 0.421366 6 6 0 -1.421745 1.193007 -0.191567 7 1 0 1.738164 2.085485 0.311821 8 1 0 1.644759 -0.035826 1.462239 9 1 0 -1.646433 -0.029677 1.460944 10 1 0 -1.140672 1.300279 -1.221566 11 1 0 -1.731911 2.090832 0.308448 12 1 0 1.146171 1.298234 -1.219599 13 1 0 1.147475 -2.097985 0.322650 14 1 0 1.131557 -1.299747 -1.229576 15 1 0 -1.136248 -1.299070 -1.228445 16 1 0 -1.152785 -2.094297 0.325293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314240 0.000000 3 C 2.487053 1.507710 0.000000 4 C 3.278792 2.585739 1.602054 0.000000 5 C 3.093783 2.754625 2.585837 1.507745 0.000000 6 C 2.847476 3.093605 3.277833 2.487090 1.314231 7 H 1.073457 2.092853 3.472281 4.197476 3.733481 8 H 2.067924 1.075540 2.209443 3.186021 3.197159 9 H 3.694213 3.197463 3.187167 2.209474 1.075537 10 H 2.768423 3.265485 3.338072 2.736016 2.089402 11 H 3.321389 3.733460 4.196842 3.472326 2.092853 12 H 1.073032 2.089418 2.736004 3.340071 3.265987 13 H 3.338354 2.139663 1.082362 2.203759 3.304390 14 H 2.713475 2.132976 1.083057 2.192318 3.285201 15 H 3.719464 3.286470 2.192274 1.083060 2.133063 16 H 4.206470 3.302994 2.203802 1.082357 2.139601 6 7 8 9 10 6 C 0.000000 7 H 3.321888 0.000000 8 H 3.694394 2.414984 0.000000 9 H 2.067906 4.153299 3.291198 0.000000 10 H 1.073037 3.354926 4.092262 3.036517 0.000000 11 H 1.073456 3.470081 4.154011 2.414977 1.820846 12 H 2.768052 1.820842 3.036537 4.092346 2.286845 13 H 4.206654 4.224980 2.407998 3.657804 4.378175 14 H 3.716266 3.768776 3.017737 4.070528 3.453002 15 H 2.714235 4.699987 4.070572 3.017359 2.599361 16 H 3.338540 5.082159 3.654613 2.407497 3.730424 11 12 13 14 15 11 H 0.000000 12 H 3.353579 0.000000 13 H 5.083036 3.729991 0.000000 14 H 4.696913 2.598041 1.745520 0.000000 15 H 3.769388 3.457673 2.873943 2.267805 0.000000 16 H 4.225041 4.379629 2.300264 2.875264 1.745497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5557867 3.4646217 2.2657307 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1097983986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000145 -0.000077 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.667514835 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= 4.40D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.013002509 -0.001096653 -0.000353397 2 6 0.001914866 0.000103231 0.000518618 3 6 -0.000946369 0.001243101 -0.000018809 4 6 0.000948853 0.001226047 -0.000004642 5 6 -0.001915316 0.000110492 0.000502305 6 6 -0.013004417 -0.001053767 -0.000378077 7 1 0.001819853 -0.000449166 -0.000136366 8 1 0.000180352 -0.000145608 0.000033144 9 1 -0.000180373 -0.000144042 0.000032158 10 1 -0.001068794 0.000115550 -0.000001617 11 1 -0.001820400 -0.000443449 -0.000137793 12 1 0.001068277 0.000111240 0.000000723 13 1 -0.000063517 0.000079610 -0.000045241 14 1 -0.000031805 0.000134758 0.000013424 15 1 0.000030457 0.000129005 0.000015481 16 1 0.000065824 0.000079650 -0.000039911 ------------------------------------------------------------------- Cartesian Forces: Max 0.013004417 RMS 0.002750102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006254132 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.64575 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452438 1.186752 -0.190331 2 6 0 1.381391 0.026903 0.423675 3 6 0 0.797527 -1.214989 -0.202109 4 6 0 -0.801180 -1.213158 -0.201371 5 6 0 -1.381725 0.031249 0.422591 6 6 0 -1.448458 1.190735 -0.192566 7 1 0 1.782495 2.077283 0.309956 8 1 0 1.648720 -0.039045 1.463408 9 1 0 -1.650399 -0.032855 1.462089 10 1 0 -1.167368 1.302495 -1.222362 11 1 0 -1.776249 2.082767 0.306533 12 1 0 1.172859 1.300348 -1.220334 13 1 0 1.146072 -2.096092 0.321254 14 1 0 1.130838 -1.296122 -1.229424 15 1 0 -1.135565 -1.295593 -1.228237 16 1 0 -1.151322 -2.092400 0.324038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314268 0.000000 3 C 2.489460 1.508244 0.000000 4 C 3.292186 2.586901 1.598709 0.000000 5 C 3.121433 2.763120 2.586987 1.508280 0.000000 6 C 2.900900 3.121267 3.291208 2.489527 1.314260 7 H 1.073439 2.092337 3.474397 4.214717 3.769779 8 H 2.067840 1.075573 2.209371 3.186227 3.204971 9 H 3.720958 3.205249 3.187371 2.209386 1.075570 10 H 2.818132 3.291314 3.352530 2.739530 2.089949 11 H 3.387350 3.769747 4.214053 3.474456 2.092330 12 H 1.073300 2.089955 2.739449 3.354524 3.291765 13 H 3.336562 2.138452 1.082466 2.201023 3.305391 14 H 2.710684 2.132114 1.083077 2.190084 3.286950 15 H 3.733235 3.288294 2.190042 1.083080 2.132214 16 H 4.218647 3.303938 2.201066 1.082460 2.138383 6 7 8 9 10 6 C 0.000000 7 H 3.387854 0.000000 8 H 3.721172 2.413958 0.000000 9 H 2.067809 4.191045 3.299124 0.000000 10 H 1.073304 3.413208 4.116242 3.036899 0.000000 11 H 1.073438 3.558751 4.191761 2.413919 1.821286 12 H 2.817734 1.821282 3.036921 4.116261 2.340229 13 H 4.218866 4.221638 2.405954 3.657690 4.391486 14 H 3.729919 3.764865 3.016586 4.071285 3.469094 15 H 2.711520 4.717776 4.071377 3.016192 2.598289 16 H 3.336787 5.098406 3.654403 2.405402 3.730539 11 12 13 14 15 11 H 0.000000 12 H 3.411853 0.000000 13 H 5.099318 3.730016 0.000000 14 H 4.714574 2.596826 1.744932 0.000000 15 H 3.765542 3.473873 2.871862 2.266403 0.000000 16 H 4.221713 4.392908 2.297398 2.873248 1.744909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5698044 3.4049662 2.2442664 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6359253051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000154 -0.000107 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. 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) = -231.669214464 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.011422277 -0.001138851 -0.000302460 2 6 0.001985958 0.000129619 0.000492180 3 6 -0.000593297 0.001227280 -0.000043329 4 6 0.000596042 0.001212082 -0.000026757 5 6 -0.001986877 0.000137983 0.000478857 6 6 -0.011423718 -0.001102212 -0.000326826 7 1 0.001520378 -0.000388563 -0.000106622 8 1 0.000122116 -0.000106328 0.000050332 9 1 -0.000122481 -0.000104744 0.000049522 10 1 -0.001018746 0.000054053 -0.000025588 11 1 -0.001520994 -0.000383745 -0.000108497 12 1 0.001018549 0.000050507 -0.000023297 13 1 -0.000044855 0.000068179 -0.000059132 14 1 -0.000029250 0.000141035 0.000001501 15 1 0.000027780 0.000135441 0.000003720 16 1 0.000047117 0.000068265 -0.000053605 ------------------------------------------------------------------- Cartesian Forces: Max 0.011423718 RMS 0.002427745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006004055 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.93624 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479129 1.184036 -0.191275 2 6 0 1.386156 0.026891 0.425058 3 6 0 0.796305 -1.211972 -0.202250 4 6 0 -0.799952 -1.210177 -0.201468 5 6 0 -1.386494 0.031258 0.423944 6 6 0 -1.475151 1.188102 -0.193571 7 1 0 1.824684 2.069055 0.308289 8 1 0 1.651452 -0.041693 1.465180 9 1 0 -1.653144 -0.035456 1.463838 10 1 0 -1.196212 1.303446 -1.223817 11 1 0 -1.818448 2.074671 0.304800 12 1 0 1.201702 1.301206 -1.221719 13 1 0 1.144896 -2.094232 0.319336 14 1 0 1.130065 -1.291867 -1.229537 15 1 0 -1.134839 -1.291502 -1.228279 16 1 0 -1.150078 -2.090534 0.322286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314342 0.000000 3 C 2.491429 1.508715 0.000000 4 C 3.305536 2.588811 1.596258 0.000000 5 C 3.149474 2.772654 2.588890 1.508753 0.000000 6 C 2.954284 3.149316 3.304534 2.491525 1.314333 7 H 1.073421 2.091979 3.476111 4.231067 3.804951 8 H 2.067837 1.075610 2.209332 3.186291 3.212259 9 H 3.746691 3.212522 3.187451 2.209333 1.075608 10 H 2.870165 3.319187 3.367647 2.742356 2.090403 11 H 3.451570 3.804911 4.230373 3.476186 2.091964 12 H 1.073550 2.090401 2.742212 3.369655 3.319598 13 H 3.334587 2.137416 1.082566 2.198914 3.307051 14 H 2.707383 2.131288 1.083096 2.188279 3.289032 15 H 3.746531 3.290456 2.188236 1.083099 2.131401 16 H 4.230754 3.305531 2.198958 1.082560 2.137341 6 7 8 9 10 6 C 0.000000 7 H 3.452079 0.000000 8 H 3.746931 2.413226 0.000000 9 H 2.067796 4.226056 3.304602 0.000000 10 H 1.073554 3.472652 4.141169 3.037257 0.000000 11 H 1.073420 3.643137 4.226781 2.413158 1.821713 12 H 2.869743 1.821710 3.037281 4.141138 2.397915 13 H 4.231009 4.218434 2.404677 3.657523 4.405260 14 H 3.743077 3.760745 3.016003 4.071743 3.485290 15 H 2.708297 4.734254 4.071874 3.015591 2.595677 16 H 3.334851 5.113862 3.654111 2.404072 3.729833 11 12 13 14 15 11 H 0.000000 12 H 3.471284 0.000000 13 H 5.114819 3.729219 0.000000 14 H 4.730909 2.594074 1.744424 0.000000 15 H 3.761486 3.490215 2.869961 2.264904 0.000000 16 H 4.218525 4.406668 2.294980 2.871424 1.744401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5854126 3.3452343 2.2228467 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1599069129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000159 -0.000133 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.670708381 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010020404 -0.001162814 -0.000258749 2 6 0.001879055 0.000159534 0.000470835 3 6 -0.000388451 0.001190600 -0.000073395 4 6 0.000391051 0.001176451 -0.000054570 5 6 -0.001880250 0.000168255 0.000460126 6 6 -0.010021280 -0.001131822 -0.000283082 7 1 0.001272173 -0.000334589 -0.000081139 8 1 0.000062415 -0.000071947 0.000062075 9 1 -0.000062993 -0.000070366 0.000061452 10 1 -0.000962285 0.000003793 -0.000040772 11 1 -0.001272761 -0.000330507 -0.000083399 12 1 0.000962328 0.000000945 -0.000038475 13 1 -0.000033894 0.000060246 -0.000068148 14 1 -0.000027466 0.000143707 -0.000006376 15 1 0.000025817 0.000138182 -0.000003995 16 1 0.000036139 0.000060334 -0.000062387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010021280 RMS 0.002139389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005872375 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 5.22674 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505779 1.180953 -0.192217 2 6 0 1.391092 0.026967 0.426586 3 6 0 0.795375 -1.208674 -0.202501 4 6 0 -0.799015 -1.206919 -0.201663 5 6 0 -1.391436 0.031359 0.425446 6 6 0 -1.501802 1.185100 -0.194582 7 1 0 1.864865 2.060829 0.306855 8 1 0 1.652510 -0.043686 1.467592 9 1 0 -1.654223 -0.037396 1.466231 10 1 0 -1.227168 1.303102 -1.225921 11 1 0 -1.858641 2.066574 0.303280 12 1 0 1.232664 1.300779 -1.223746 13 1 0 1.143873 -2.092361 0.316926 14 1 0 1.129250 -1.286991 -1.229891 15 1 0 -1.134083 -1.286812 -1.228547 16 1 0 -1.148978 -2.088656 0.320073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314441 0.000000 3 C 2.493010 1.509119 0.000000 4 C 3.318750 2.591089 1.594390 0.000000 5 C 3.177566 2.782532 2.591166 1.509159 0.000000 6 C 3.007585 3.177414 3.317716 2.493134 1.314433 7 H 1.073404 2.091743 3.477486 4.246531 3.838790 8 H 2.067907 1.075650 2.209319 3.185827 3.218276 9 H 3.771000 3.218532 3.187019 2.209307 1.075648 10 H 2.924460 3.348819 3.383355 2.744563 2.090772 11 H 3.514138 3.838745 4.245806 3.477576 2.091723 12 H 1.073779 2.090763 2.744361 3.385398 3.349202 13 H 3.332385 2.136515 1.082663 2.197215 3.309041 14 H 2.703570 2.130485 1.083114 2.186749 3.291207 15 H 3.759351 3.292718 2.186705 1.083118 2.130610 16 H 4.242702 3.307441 2.197261 1.082655 2.136435 6 7 8 9 10 6 C 0.000000 7 H 3.514654 0.000000 8 H 3.771262 2.412755 0.000000 9 H 2.067856 4.258014 3.306739 0.000000 10 H 1.073783 3.533302 4.166701 3.037597 0.000000 11 H 1.073404 3.723513 4.258756 2.412660 1.822115 12 H 2.924015 1.822113 3.037623 4.166630 2.459834 13 H 4.242993 4.215320 2.404124 3.656929 4.419433 14 H 3.755734 3.756410 3.015961 4.071644 3.501614 15 H 2.704561 4.749511 4.071808 3.015529 2.591588 16 H 3.332692 5.128513 3.653359 2.403460 3.728302 11 12 13 14 15 11 H 0.000000 12 H 3.531914 0.000000 13 H 5.129524 3.727593 0.000000 14 H 4.745999 2.589842 1.743984 0.000000 15 H 3.757217 3.506728 2.868184 2.263333 0.000000 16 H 4.215429 4.420844 2.292856 2.869735 1.743961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6025458 3.2862319 2.2017868 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6917598875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000159 -0.000153 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723913. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672021646 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 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008788122 -0.001171633 -0.000218981 2 6 0.001659751 0.000197646 0.000451403 3 6 -0.000262912 0.001131941 -0.000107188 4 6 0.000265024 0.001118212 -0.000086156 5 6 -0.001661041 0.000206235 0.000442911 6 6 -0.008788367 -0.001145692 -0.000243562 7 1 0.001066106 -0.000287334 -0.000058655 8 1 0.000001607 -0.000040329 0.000068937 9 1 -0.000002273 -0.000038752 0.000068510 10 1 -0.000906225 -0.000036997 -0.000048335 11 1 -0.001066586 -0.000283837 -0.000061239 12 1 0.000906421 -0.000039214 -0.000045981 13 1 -0.000025988 0.000054326 -0.000073409 14 1 -0.000024978 0.000143298 -0.000011724 15 1 0.000023097 0.000137745 -0.000009178 16 1 0.000028244 0.000054386 -0.000067354 ------------------------------------------------------------------- Cartesian Forces: Max 0.008788367 RMS 0.001882540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000463 at pt 68 Maximum DWI gradient std dev = 0.005950542 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 5.51724 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532374 1.177501 -0.193147 2 6 0 1.395876 0.027174 0.428273 3 6 0 0.794643 -1.205143 -0.202897 4 6 0 -0.798277 -1.203433 -0.201988 5 6 0 -1.396225 0.031593 0.427109 6 6 0 -1.528395 1.181724 -0.195592 7 1 0 1.903118 2.052629 0.305715 8 1 0 1.651388 -0.044896 1.470692 9 1 0 -1.653127 -0.038544 1.469315 10 1 0 -1.260304 1.301431 -1.228673 11 1 0 -1.896903 2.058500 0.302030 12 1 0 1.265811 1.299036 -1.226406 13 1 0 1.142990 -2.090454 0.314058 14 1 0 1.128431 -1.281517 -1.230479 15 1 0 -1.133340 -1.281554 -1.229027 16 1 0 -1.148005 -2.086740 0.317440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314553 0.000000 3 C 2.494261 1.509458 0.000000 4 C 3.331796 2.593440 1.592921 0.000000 5 C 3.205389 2.792104 2.593516 1.509501 0.000000 6 C 3.060773 3.205238 3.330720 2.494411 1.314545 7 H 1.073388 2.091599 3.478575 4.261131 3.871045 8 H 2.068038 1.075694 2.209318 3.184482 3.222245 9 H 3.793411 3.222500 3.185722 2.209295 1.075692 10 H 2.981060 3.380013 3.399696 2.746251 2.091071 11 H 3.575094 3.870996 4.260368 3.478681 2.091573 12 H 1.073988 2.091056 2.745994 3.401801 3.380379 13 H 3.329926 2.135730 1.082757 2.195821 3.311114 14 H 2.699259 2.129708 1.083130 2.185428 3.293288 15 H 3.771741 3.294897 2.185383 1.083134 2.129846 16 H 4.254456 3.309417 2.195869 1.082749 2.135643 6 7 8 9 10 6 C 0.000000 7 H 3.575621 0.000000 8 H 3.793695 2.412499 0.000000 9 H 2.067977 4.286473 3.304522 0.000000 10 H 1.073992 3.595258 4.192507 3.037924 0.000000 11 H 1.073388 3.800027 4.287238 2.412380 1.822488 12 H 2.980592 1.822486 3.037953 4.192402 2.526117 13 H 4.254784 4.212244 2.404283 3.655574 4.434041 14 H 3.767927 3.751874 3.016461 4.070742 3.518193 15 H 2.700332 4.763642 4.070935 3.016007 2.586103 16 H 3.330279 5.142359 3.651810 2.403553 3.725960 11 12 13 14 15 11 H 0.000000 12 H 3.593837 0.000000 13 H 5.143434 3.725152 0.000000 14 H 4.759931 2.584211 1.743612 0.000000 15 H 3.752749 3.523547 2.866550 2.261772 0.000000 16 H 4.212375 4.435476 2.291000 2.868204 1.743588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6210794 3.2285711 2.1813247 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2385806069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.673177300 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 2.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007713082 -0.001170144 -0.000181253 2 6 0.001379834 0.000243802 0.000431463 3 6 -0.000183289 0.001056703 -0.000142471 4 6 0.000184654 0.001042904 -0.000119209 5 6 -0.001381037 0.000251999 0.000424816 6 6 -0.007712677 -0.001148694 -0.000206374 7 1 0.000894430 -0.000245851 -0.000038417 8 1 -0.000058761 -0.000010420 0.000070370 9 1 0.000058122 -0.000008828 0.000070138 10 1 -0.000854386 -0.000070629 -0.000048523 11 1 -0.000894744 -0.000242804 -0.000041273 12 1 0.000854645 -0.000072273 -0.000046068 13 1 -0.000019503 0.000049619 -0.000075804 14 1 -0.000021682 0.000140332 -0.000015360 15 1 0.000019517 0.000134655 -0.000012647 16 1 0.000021795 0.000049627 -0.000069388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713082 RMS 0.001655917 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 = 0.006362423 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.80773 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558885 1.173678 -0.194049 2 6 0 1.400211 0.027559 0.430121 3 6 0 0.794049 -1.201433 -0.203473 4 6 0 -0.797681 -1.199774 -0.202474 5 6 0 -1.400567 0.032006 0.428936 6 6 0 -1.554902 1.177971 -0.196588 7 1 0 1.939444 2.044488 0.304943 8 1 0 1.647578 -0.045166 1.474507 9 1 0 -1.649343 -0.038743 1.473121 10 1 0 -1.295728 1.298383 -1.232056 11 1 0 -1.933232 2.050483 0.301124 12 1 0 1.301250 1.295931 -1.229682 13 1 0 1.142259 -2.088491 0.310769 14 1 0 1.127656 -1.275490 -1.231297 15 1 0 -1.132665 -1.275776 -1.229711 16 1 0 -1.147168 -2.084767 0.314433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314669 0.000000 3 C 2.495239 1.509733 0.000000 4 C 3.344660 2.595622 1.591731 0.000000 5 C 3.232627 2.800782 2.595699 1.509779 0.000000 6 C 3.113790 3.232477 3.343528 2.495414 1.314661 7 H 1.073373 2.091518 3.479428 4.274876 3.901427 8 H 2.068219 1.075743 2.209317 3.181929 3.223408 9 H 3.813416 3.223666 3.183234 2.209285 1.075740 10 H 3.040037 3.412611 3.416757 2.747522 2.091314 11 H 3.634400 3.901373 4.274066 3.479549 2.091487 12 H 1.074177 2.091293 2.747214 3.418949 3.412965 13 H 3.327186 2.135052 1.082851 2.194675 3.313070 14 H 2.694487 2.128973 1.083143 2.184292 3.295122 15 H 3.783762 3.296844 2.184243 1.083147 2.129126 16 H 4.265998 3.311260 2.194727 1.082841 2.134960 6 7 8 9 10 6 C 0.000000 7 H 3.634947 0.000000 8 H 3.813725 2.412410 0.000000 9 H 2.068149 4.310903 3.296927 0.000000 10 H 1.074180 3.658603 4.218253 3.038245 0.000000 11 H 1.073373 3.872683 4.311702 2.412268 1.822830 12 H 3.039539 1.822828 3.038276 4.218115 2.596980 13 H 4.266364 4.209163 2.405163 3.653158 4.449157 14 H 3.779710 3.747170 3.017514 4.068800 3.535196 15 H 2.695645 4.776732 4.069023 3.017036 2.579319 16 H 3.327589 5.155387 3.649157 2.404361 3.722822 11 12 13 14 15 11 H 0.000000 12 H 3.657129 0.000000 13 H 5.156534 3.721905 0.000000 14 H 4.772782 2.577274 1.743316 0.000000 15 H 3.748115 3.540850 2.865111 2.260321 0.000000 16 H 4.209320 4.450636 2.289432 2.866886 1.743290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6408727 3.1727491 2.1616564 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8059885695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000145 -0.000173 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.674196970 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.006782045 -0.001163034 -0.000144790 2 6 0.001078132 0.000295767 0.000409828 3 6 -0.000132112 0.000972374 -0.000176982 4 6 0.000132555 0.000958131 -0.000151409 5 6 -0.001079058 0.000303515 0.000404706 6 6 -0.006781035 -0.001145564 -0.000170765 7 1 0.000751342 -0.000209349 -0.000020386 8 1 -0.000116531 0.000018115 0.000065146 9 1 0.000116029 0.000019762 0.000065088 10 1 -0.000808321 -0.000099135 -0.000040854 11 1 -0.000751450 -0.000206629 -0.000023487 12 1 0.000808547 -0.000100249 -0.000038273 13 1 -0.000013948 0.000045697 -0.000076037 14 1 -0.000017860 0.000135427 -0.000017739 15 1 0.000015365 0.000129539 -0.000014855 16 1 0.000016301 0.000045633 -0.000069190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782045 RMS 0.001458588 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 = 0.007323947 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.09821 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585261 1.169484 -0.194897 2 6 0 1.403845 0.028170 0.432118 3 6 0 0.793551 -1.197599 -0.204256 4 6 0 -0.797184 -1.196001 -0.203147 5 6 0 -1.404206 0.032649 0.430915 6 6 0 -1.581270 1.173841 -0.197546 7 1 0 1.973799 2.036448 0.304612 8 1 0 1.640639 -0.044335 1.479025 9 1 0 -1.642426 -0.037827 1.477635 10 1 0 -1.333518 1.293897 -1.236023 11 1 0 -1.967580 2.042567 0.300630 12 1 0 1.339054 1.291408 -1.233520 13 1 0 1.141696 -2.086458 0.307106 14 1 0 1.126971 -1.268969 -1.232341 15 1 0 -1.132108 -1.269549 -1.230592 16 1 0 -1.146481 -2.082724 0.311110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314784 0.000000 3 C 2.495992 1.509948 0.000000 4 C 3.357325 2.597438 1.590735 0.000000 5 C 3.258980 2.808055 2.597516 1.509998 0.000000 6 C 3.166535 3.258827 3.356121 2.496193 1.314776 7 H 1.073358 2.091479 3.480086 4.287761 3.929642 8 H 2.068438 1.075798 2.209301 3.177895 3.221109 9 H 3.830525 3.221370 3.179278 2.209260 1.075796 10 H 3.101402 3.446435 3.434606 2.748469 2.091513 11 H 3.691951 3.929579 4.286891 3.480222 2.091443 12 H 1.074347 2.091487 2.748111 3.436915 3.446781 13 H 3.324141 2.134480 1.082944 2.193747 3.314750 14 H 2.689307 2.128298 1.083153 2.183331 3.296587 15 H 3.795476 3.298445 2.183278 1.083157 2.128466 16 H 4.277302 3.312805 2.193803 1.082934 2.134380 6 7 8 9 10 6 C 0.000000 7 H 3.692529 0.000000 8 H 3.830867 2.412447 0.000000 9 H 2.068360 4.330783 3.283071 0.000000 10 H 1.074351 3.723343 4.243579 3.038561 0.000000 11 H 1.073359 3.941386 4.331631 2.412283 1.823141 12 H 3.100864 1.823139 3.038596 4.243401 2.672574 13 H 4.277707 4.206038 2.406783 3.649433 4.464833 14 H 3.791133 3.742342 3.019120 4.065616 3.552788 15 H 2.690556 4.788855 4.065870 3.018619 2.571352 16 H 3.324603 5.167569 3.645146 2.405898 3.718894 11 12 13 14 15 11 H 0.000000 12 H 3.721786 0.000000 13 H 5.168800 3.717857 0.000000 14 H 4.784613 2.569146 1.743101 0.000000 15 H 3.743364 3.558813 2.863921 2.259079 0.000000 16 H 4.206226 4.466378 2.288184 2.865836 1.743073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6617970 3.1191789 2.1429458 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3987505327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. SCF Done: E(RHF) = -231.675101027 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 4.28D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.005982086 -0.001153511 -0.000109451 2 6 0.000783088 0.000350513 0.000386136 3 6 -0.000099513 0.000885839 -0.000208528 4 6 0.000098937 0.000870885 -0.000180508 5 6 -0.000783532 0.000357938 0.000382278 6 6 -0.005980584 -0.001139562 -0.000136630 7 1 0.000632682 -0.000177521 -0.000005040 8 1 -0.000169248 0.000045103 0.000051987 9 1 0.000168991 0.000046864 0.000052050 10 1 -0.000767894 -0.000123874 -0.000024710 11 1 -0.000632564 -0.000175021 -0.000008385 12 1 0.000767983 -0.000124478 -0.000022009 13 1 -0.000009213 0.000042370 -0.000074670 14 1 -0.000013831 0.000129205 -0.000019133 15 1 0.000010962 0.000123030 -0.000016069 16 1 0.000011651 0.000042221 -0.000067318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982086 RMS 0.001289480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000345 at pt 69 Maximum DWI gradient std dev = 0.009124481 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 6.38867 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611430 1.164925 -0.195657 2 6 0 1.406582 0.029051 0.434237 3 6 0 0.793114 -1.193695 -0.205267 4 6 0 -0.796754 -1.192169 -0.204022 5 6 0 -1.406948 0.033564 0.433020 6 6 0 -1.607429 1.169340 -0.198435 7 1 0 2.006138 2.028552 0.304770 8 1 0 1.630294 -0.042267 1.484163 9 1 0 -1.632091 -0.035655 1.482778 10 1 0 -1.373654 1.287927 -1.240473 11 1 0 -1.999899 2.034796 0.300590 12 1 0 1.379198 1.285423 -1.237816 13 1 0 1.141315 -2.084344 0.303134 14 1 0 1.126415 -1.262041 -1.233600 15 1 0 -1.131716 -1.262967 -1.231654 16 1 0 -1.145955 -2.080597 0.307544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314891 0.000000 3 C 2.496562 1.510104 0.000000 4 C 3.369764 2.598739 1.589869 0.000000 5 C 3.284177 2.813534 2.598816 1.510159 0.000000 6 C 3.218863 3.284021 3.368470 2.496788 1.314883 7 H 1.073346 2.091467 3.480580 4.299781 3.955450 8 H 2.068687 1.075861 2.209260 3.172192 3.214886 9 H 3.844342 3.215146 3.173669 2.209210 1.075859 10 H 3.165043 3.481255 3.453257 2.749167 2.091677 11 H 3.747617 3.955375 4.298833 3.480732 2.091425 12 H 1.074499 2.091646 2.748760 3.455714 3.481588 13 H 3.320776 2.134009 1.083038 2.193010 3.316029 14 H 2.683791 2.127697 1.083158 2.182543 3.297597 15 H 3.806941 3.299616 2.182485 1.083162 2.127882 16 H 4.288333 3.313927 2.193071 1.083026 2.133902 6 7 8 9 10 6 C 0.000000 7 H 3.748243 0.000000 8 H 3.844734 2.412575 0.000000 9 H 2.068599 4.345729 3.262392 0.000000 10 H 1.074503 3.789366 4.268110 3.038874 0.000000 11 H 1.073347 4.006044 4.346647 2.412388 1.823423 12 H 3.164448 1.823421 3.038912 4.267874 2.752855 13 H 4.288779 4.202837 2.409151 3.644238 4.481072 14 H 3.802247 3.737445 3.021255 4.061046 3.571096 15 H 2.685137 4.800086 4.061338 3.020730 2.562356 16 H 3.321305 5.178880 3.639613 2.408172 3.714183 11 12 13 14 15 11 H 0.000000 12 H 3.787685 0.000000 13 H 5.180208 3.713011 0.000000 14 H 4.795489 2.559979 1.742973 0.000000 15 H 3.738550 3.577572 2.863024 2.258133 0.000000 16 H 4.203062 4.482704 2.287278 2.865105 1.742943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6837557 3.0681776 2.1253135 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0207181517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000115 -0.000167 Rot= 1.000000 -0.000022 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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. SCF Done: E(RHF) = -231.675908338 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005300523 -0.001142893 -0.000075262 2 6 0.000515117 0.000404690 0.000360082 3 6 -0.000079233 0.000802429 -0.000235127 4 6 0.000077603 0.000786584 -0.000204472 5 6 -0.000514852 0.000412081 0.000357275 6 6 -0.005298706 -0.001132066 -0.000104035 7 1 0.000535102 -0.000150378 0.000007085 8 1 -0.000214576 0.000070018 0.000030437 9 1 0.000214674 0.000071973 0.000030522 10 1 -0.000732032 -0.000145472 -0.000000163 11 1 -0.000534751 -0.000148006 0.000003472 12 1 0.000731869 -0.000145563 0.000002603 13 1 -0.000005315 0.000039539 -0.000072092 14 1 -0.000009907 0.000122146 -0.000019713 15 1 0.000006622 0.000115620 -0.000016452 16 1 0.000007862 0.000039297 -0.000064161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300523 RMS 0.001146969 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 = 0.012031692 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.67912 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637312 1.160018 -0.196289 2 6 0 1.408313 0.030232 0.436431 3 6 0 0.792714 -1.189766 -0.206507 4 6 0 -0.796366 -1.188325 -0.205098 5 6 0 -1.408678 0.034782 0.435202 6 6 0 -1.633298 1.164482 -0.199220 7 1 0 2.036468 2.020834 0.305432 8 1 0 1.616492 -0.038878 1.489764 9 1 0 -1.618280 -0.032136 1.488393 10 1 0 -1.415985 1.280461 -1.245244 11 1 0 -2.030192 2.027206 0.301016 12 1 0 1.421524 1.277974 -1.242403 13 1 0 1.141119 -2.082136 0.298930 14 1 0 1.126017 -1.254810 -1.235056 15 1 0 -1.131525 -1.256143 -1.232869 16 1 0 -1.145588 -2.078374 0.303828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314988 0.000000 3 C 2.496985 1.510207 0.000000 4 C 3.381950 2.599433 1.589082 0.000000 5 C 3.308019 2.816995 2.599507 1.510266 0.000000 6 C 3.270614 3.307865 3.380543 2.497237 1.314979 7 H 1.073337 2.091467 3.480942 4.310950 3.978728 8 H 2.068952 1.075930 2.209183 3.164755 3.204557 9 H 3.854641 3.204806 3.166337 2.209124 1.075928 10 H 3.230702 3.516783 3.472657 2.749679 2.091810 11 H 3.801304 3.978638 4.309906 3.481109 2.091421 12 H 1.074631 2.091774 2.749222 3.475295 3.517092 13 H 3.317079 2.133635 1.083133 2.192440 3.316833 14 H 2.678032 2.127179 1.083159 2.181924 3.298104 15 H 3.818218 3.300318 2.181861 1.083163 2.127384 16 H 4.299050 3.314546 2.192506 1.083120 2.133519 6 7 8 9 10 6 C 0.000000 7 H 3.801998 0.000000 8 H 3.855111 2.412765 0.000000 9 H 2.068854 4.355601 3.234779 0.000000 10 H 1.074635 3.856446 4.291485 3.039178 0.000000 11 H 1.073338 4.066667 4.356620 2.412556 1.823677 12 H 3.230023 1.823675 3.039218 4.291159 2.837512 13 H 4.299544 4.199530 2.412254 3.637528 4.497812 14 H 3.813102 3.732542 3.023855 4.055031 3.590192 15 H 2.679484 4.810522 4.055374 3.023308 2.552535 16 H 3.317685 5.189315 3.632503 2.411167 3.708707 11 12 13 14 15 11 H 0.000000 12 H 3.854587 0.000000 13 H 5.190753 3.707381 0.000000 14 H 4.805497 2.549975 1.742932 0.000000 15 H 3.733737 3.597207 2.862443 2.257543 0.000000 16 H 4.199800 4.499552 2.286716 2.864718 1.742899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7066965 3.0199294 2.1088144 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6743390044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000099 -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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676635728 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 4.13D-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= 1.12D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.004724258 -0.001131034 -0.000042185 2 6 0.000287540 0.000455097 0.000331085 3 6 -0.000067099 0.000725666 -0.000255230 4 6 0.000064419 0.000708822 -0.000221697 5 6 -0.000286313 0.000462890 0.000329153 6 6 -0.004722362 -0.001122999 -0.000072981 7 1 0.000455806 -0.000127981 0.000015726 8 1 -0.000250367 0.000092072 0.000001437 9 1 0.000250935 0.000094326 0.000001388 10 1 -0.000698992 -0.000163895 0.000031510 11 1 -0.000455223 -0.000125657 0.000011793 12 1 0.000698458 -0.000163443 0.000034232 13 1 -0.000002259 0.000037149 -0.000068532 14 1 -0.000006302 0.000114552 -0.000019621 15 1 0.000002562 0.000107617 -0.000016133 16 1 0.000004940 0.000036818 -0.000059944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724258 RMS 0.001028570 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 = 0.016177077 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.96957 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662843 1.154787 -0.196752 2 6 0 1.409023 0.031726 0.438636 3 6 0 0.792330 -1.185849 -0.207965 4 6 0 -0.796003 -1.184508 -0.206359 5 6 0 -1.409383 0.036320 0.437399 6 6 0 -1.658816 1.159291 -0.199864 7 1 0 2.064892 2.013305 0.306580 8 1 0 1.599446 -0.034159 1.495602 9 1 0 -1.601195 -0.027249 1.494254 10 1 0 -1.460231 1.271545 -1.250123 11 1 0 -2.058561 2.019813 0.301880 12 1 0 1.465744 1.269112 -1.247063 13 1 0 1.141096 -2.079822 0.294591 14 1 0 1.125787 -1.247398 -1.236676 15 1 0 -1.131551 -1.249209 -1.234201 16 1 0 -1.145366 -2.076041 0.300068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315070 0.000000 3 C 2.497297 1.510262 0.000000 4 C 3.393864 2.599496 1.588334 0.000000 5 C 3.330418 2.818410 2.599564 1.510325 0.000000 6 C 3.321663 3.330274 3.392324 2.497575 1.315061 7 H 1.073331 2.091473 3.481201 4.321323 3.999521 8 H 2.069221 1.076001 2.209065 3.155653 3.190268 9 H 3.861431 3.190489 3.157351 2.208997 1.076000 10 H 3.298002 3.552701 3.492694 2.750061 2.091913 11 H 3.853019 3.999417 4.320161 3.481384 2.091421 12 H 1.074742 2.091871 2.749554 3.495542 3.552963 13 H 3.313054 2.133346 1.083230 2.192005 3.317136 14 H 2.672146 2.126747 1.083157 2.181464 3.298113 15 H 3.829377 3.300560 2.181397 1.083161 2.126975 16 H 4.309422 3.314632 2.192078 1.083215 2.133221 6 7 8 9 10 6 C 0.000000 7 H 3.853807 0.000000 8 H 3.862020 2.412991 0.000000 9 H 2.069114 4.360576 3.200648 0.000000 10 H 1.074747 3.924287 4.313409 3.039465 0.000000 11 H 1.073332 4.123461 4.361741 2.412759 1.823902 12 H 3.297205 1.823899 3.039507 4.312944 2.925978 13 H 4.309970 4.196097 2.416040 3.629380 4.514942 14 H 3.823761 3.727700 3.026822 4.047614 3.610090 15 H 2.673711 4.820296 4.048026 3.026255 2.542142 16 H 3.313749 5.198899 3.623890 2.414831 3.702508 11 12 13 14 15 11 H 0.000000 12 H 3.922181 0.000000 13 H 5.200468 3.701007 0.000000 14 H 4.814759 2.539391 1.742970 0.000000 15 H 3.728994 3.617741 2.862175 2.257340 0.000000 16 H 4.196421 4.516809 2.286472 2.864676 1.742935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7306215 2.9744454 2.0934167 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3601058484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.677297378 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.16D-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= 1.03D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.004239264 -0.001116921 -0.000009981 2 6 0.000107535 0.000498925 0.000298296 3 6 -0.000060118 0.000657402 -0.000267937 4 6 0.000056418 0.000639492 -0.000231217 5 6 -0.000105067 0.000507686 0.000297071 6 6 -0.004237569 -0.001111427 -0.000043265 7 1 0.000392208 -0.000110201 0.000021112 8 1 -0.000275016 0.000110449 -0.000032438 9 1 0.000276167 0.000113130 -0.000032844 10 1 -0.000666800 -0.000178736 0.000067592 11 1 -0.000391403 -0.000107861 0.000016784 12 1 0.000665773 -0.000177687 0.000070096 13 1 -0.000000023 0.000035176 -0.000064168 14 1 -0.000003194 0.000106601 -0.000019014 15 1 -0.000001043 0.000099199 -0.000015250 16 1 0.000002868 0.000034772 -0.000054837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239264 RMS 0.000930900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021259915 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.26003 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687996 1.149261 -0.197009 2 6 0 1.408796 0.033530 0.440783 3 6 0 0.791949 -1.181964 -0.209611 4 6 0 -0.795649 -1.180738 -0.207771 5 6 0 -1.409140 0.038179 0.439539 6 6 0 -1.683958 1.153795 -0.200333 7 1 0 2.091628 2.005949 0.308165 8 1 0 1.579600 -0.028173 1.501417 9 1 0 -1.581268 -0.021047 1.500099 10 1 0 -1.506030 1.261279 -1.254877 11 1 0 -2.085221 2.012603 0.303128 12 1 0 1.511483 1.258949 -1.251557 13 1 0 1.141222 -2.077386 0.290216 14 1 0 1.125721 -1.239929 -1.238424 15 1 0 -1.131798 -1.242297 -1.235604 16 1 0 -1.145261 -2.073581 0.296378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315138 0.000000 3 C 2.497533 1.510277 0.000000 4 C 3.405511 2.598970 1.587599 0.000000 5 C 3.351410 2.817940 2.599026 1.510344 0.000000 6 C 3.371959 3.351291 3.403817 2.497837 1.315128 7 H 1.073329 2.091479 3.481386 4.330997 4.018053 8 H 2.069481 1.076070 2.208901 3.145081 3.172468 9 H 3.864957 3.172635 3.146903 2.208823 1.076069 10 H 3.366517 3.588710 3.513221 2.750367 2.091987 11 H 3.902904 4.017938 4.329695 3.481585 2.091421 12 H 1.074830 2.091939 2.749807 3.516307 3.588889 13 H 3.308716 2.133127 1.083328 2.191675 3.316965 14 H 2.666257 2.126397 1.083152 2.181149 3.297672 15 H 3.840504 3.300398 2.181078 1.083156 2.126651 16 H 4.319432 3.314208 2.191755 1.083311 2.132992 6 7 8 9 10 6 C 0.000000 7 H 3.903817 0.000000 8 H 3.865723 2.413229 0.000000 9 H 2.069364 4.361145 3.160877 0.000000 10 H 1.074837 3.992590 4.333700 3.039723 0.000000 11 H 1.073329 4.176857 4.362519 2.412973 1.824097 12 H 3.365557 1.824092 3.039768 4.333026 3.017515 13 H 4.320047 4.192519 2.420425 3.619987 4.532321 14 H 3.834298 3.722988 3.030031 4.038932 3.630761 15 H 2.667944 4.829576 4.039438 3.029447 2.531465 16 H 3.309512 5.207701 3.613956 2.419079 3.695651 11 12 13 14 15 11 H 0.000000 12 H 3.990152 0.000000 13 H 5.209424 3.693953 0.000000 14 H 4.823431 2.528513 1.743076 0.000000 15 H 3.724391 3.639151 2.862188 2.257522 0.000000 16 H 4.192906 4.534330 2.286495 2.864952 1.743039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7555897 2.9315523 2.0789994 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0763273531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.677904444 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 4.06D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 1.52D-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 0.003830678 -0.001099507 0.000021573 2 6 -0.000023015 0.000534168 0.000261054 3 6 -0.000056115 0.000598205 -0.000273162 4 6 0.000051434 0.000579177 -0.000232847 5 6 0.000027024 0.000544576 0.000260360 6 6 -0.003829490 -0.001096393 -0.000014697 7 1 0.000341859 -0.000096588 0.000023907 8 1 -0.000287724 0.000124522 -0.000067623 9 1 0.000289561 0.000127782 -0.000068665 10 1 -0.000633650 -0.000189556 0.000104582 11 1 -0.000340845 -0.000094174 0.000019091 12 1 0.000632017 -0.000187830 0.000106635 13 1 0.000001465 0.000033582 -0.000059184 14 1 -0.000000704 0.000098419 -0.000018064 15 1 -0.000004075 0.000090480 -0.000013953 16 1 0.000001581 0.000033136 -0.000049007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830678 RMS 0.000849984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000223 at pt 72 Maximum DWI gradient std dev = 0.027002774 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 7.55050 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.712790 1.143471 -0.197030 2 6 0 1.407790 0.035626 0.442799 3 6 0 0.791561 -1.178114 -0.211411 4 6 0 -0.795299 -1.177020 -0.209291 5 6 0 -1.408105 0.040346 0.441551 6 6 0 -1.708745 1.148024 -0.200604 7 1 0 2.116988 1.998717 0.310129 8 1 0 1.557563 -0.021046 1.506949 9 1 0 -1.559095 -0.013637 1.505668 10 1 0 -1.552987 1.249804 -1.259281 11 1 0 -2.110481 2.005532 0.304690 12 1 0 1.558333 1.247636 -1.255657 13 1 0 1.141465 -2.074815 0.285894 14 1 0 1.125796 -1.232513 -1.240260 15 1 0 -1.132255 -1.235533 -1.237030 16 1 0 -1.145236 -2.070975 0.292869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315191 0.000000 3 C 2.497725 1.510263 0.000000 4 C 3.416920 2.597948 1.586861 0.000000 5 C 3.371151 2.815899 2.597986 1.510333 0.000000 6 C 3.421540 3.371081 3.415049 2.498057 1.315180 7 H 1.073328 2.091481 3.481526 4.340106 4.034696 8 H 2.069719 1.076131 2.208693 3.133323 3.151829 9 H 3.865658 3.151907 3.135275 2.208603 1.076130 10 H 3.435838 3.624570 3.534081 2.750645 2.092035 11 H 3.951237 4.034580 4.338641 3.481741 2.091416 12 H 1.074895 2.091981 2.750028 3.537432 3.624613 13 H 3.304087 2.132958 1.083428 2.191414 3.316390 14 H 2.660487 2.126120 1.083145 2.180959 3.296864 15 H 3.851693 3.299924 2.180885 1.083149 2.126404 16 H 4.329086 3.313335 2.191502 1.083410 2.132811 6 7 8 9 10 6 C 0.000000 7 H 3.952311 0.000000 8 H 3.866682 2.413457 0.000000 9 H 2.069592 4.358035 3.116667 0.000000 10 H 1.074903 4.061113 4.352311 3.039944 0.000000 11 H 1.073329 4.227478 4.359701 2.413175 1.824261 12 H 3.434656 1.824254 3.039991 4.351331 3.111323 13 H 4.329788 4.188782 2.425300 3.609616 4.549805 14 H 3.844797 3.718470 3.033353 4.029196 3.652142 15 H 2.662304 4.838559 4.029829 3.032757 2.520795 16 H 3.304998 5.215822 3.602961 2.423799 3.688226 11 12 13 14 15 11 H 0.000000 12 H 4.058237 0.000000 13 H 5.217733 3.686304 0.000000 14 H 4.831697 2.517631 1.743233 0.000000 15 H 3.719990 3.661384 2.862428 2.258055 0.000000 16 H 4.189242 4.551967 2.286715 2.865500 1.743194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7817119 2.8909218 2.0653690 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8193838201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000064 -0.000102 Rot= 1.000000 0.000048 -0.000003 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.678465058 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.96D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-15 1.50D-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 0.003483517 -0.001078108 0.000052468 2 6 -0.000106278 0.000559719 0.000219365 3 6 -0.000053551 0.000547785 -0.000271561 4 6 0.000047929 0.000527563 -0.000227102 5 6 0.000112140 0.000572561 0.000218994 6 6 -0.003483150 -0.001077318 0.000012665 7 1 0.000302423 -0.000086446 0.000024981 8 1 -0.000288652 0.000134004 -0.000100537 9 1 0.000291259 0.000138017 -0.000102543 10 1 -0.000598232 -0.000196143 0.000139090 11 1 -0.000301221 -0.000083900 0.000019570 12 1 0.000595899 -0.000193635 0.000140412 13 1 0.000002316 0.000032306 -0.000053820 14 1 0.000001092 0.000090150 -0.000016937 15 1 -0.000006468 0.000081579 -0.000012383 16 1 0.000000978 0.000031864 -0.000042662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483517 RMS 0.000781779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032881056 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 7.84099 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737281 1.137444 -0.196794 2 6 0 1.406212 0.037985 0.444626 3 6 0 0.791163 -1.174289 -0.213324 4 6 0 -0.794948 -1.173347 -0.210871 5 6 0 -1.406480 0.042798 0.443372 6 6 0 -1.733236 1.142003 -0.200663 7 1 0 2.141342 1.991540 0.312409 8 1 0 1.534021 -0.012940 1.511976 9 1 0 -1.535343 -0.005161 1.510733 10 1 0 -1.600724 1.237278 -1.263148 11 1 0 -2.134713 1.998536 0.306490 12 1 0 1.605901 1.235346 -1.259170 13 1 0 1.141790 -2.072095 0.281693 14 1 0 1.125979 -1.225231 -1.242153 15 1 0 -1.132899 -1.229016 -1.238433 16 1 0 -1.145248 -2.068207 0.289637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315232 0.000000 3 C 2.497903 1.510229 0.000000 4 C 3.428138 2.596557 1.586113 0.000000 5 C 3.389880 2.812696 2.596571 1.510301 0.000000 6 C 3.470522 3.389895 3.426071 2.498266 1.315220 7 H 1.073328 2.091477 3.481645 4.348808 4.049912 8 H 2.069926 1.076181 2.208445 3.120712 3.129148 9 H 3.864098 3.129088 3.122797 2.208339 1.076181 10 H 3.505618 3.660118 3.555124 2.750941 2.092062 11 H 3.998388 4.049814 4.347157 3.481877 2.091405 12 H 1.074936 2.092001 2.750260 3.558765 3.659953 13 H 3.299196 2.132815 1.083530 2.191192 3.315507 14 H 2.654939 2.125904 1.083137 2.180871 3.295791 15 H 3.863040 3.299252 2.180793 1.083141 2.126223 16 H 4.338408 3.312101 2.191289 1.083509 2.132654 6 7 8 9 10 6 C 0.000000 7 H 3.999664 0.000000 8 H 3.865488 2.413657 0.000000 9 H 2.069788 4.352104 3.069374 0.000000 10 H 1.074947 4.129691 4.369323 3.040123 0.000000 11 H 1.073329 4.276065 4.354175 2.413348 1.824396 12 H 3.504138 1.824386 3.040170 4.367909 3.206628 13 H 4.339224 4.184874 2.430547 3.598582 4.567260 14 H 3.855336 3.714195 3.036672 4.018655 3.674140 15 H 2.656897 4.847448 4.019459 3.036066 2.510394 16 H 3.300238 5.223384 3.591200 2.428870 3.680330 11 12 13 14 15 11 H 0.000000 12 H 4.126250 0.000000 13 H 5.225526 3.678155 0.000000 14 H 4.839740 2.507002 1.743426 0.000000 15 H 3.715845 3.684364 2.862827 2.258884 0.000000 16 H 4.185417 4.569582 2.287055 2.866262 1.743385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8091382 2.8521267 2.0522912 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5843381195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000062 -0.000081 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678984707 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-06 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 0.003183660 -0.001052419 0.000082350 2 6 -0.000147144 0.000575229 0.000174139 3 6 -0.000051406 0.000505350 -0.000264318 4 6 0.000044867 0.000483791 -0.000214960 5 6 0.000155171 0.000591404 0.000173847 6 6 -0.003184403 -0.001054013 0.000038395 7 1 0.000271697 -0.000078996 0.000025148 8 1 -0.000278873 0.000138965 -0.000128378 9 1 0.000282307 0.000143931 -0.000131711 10 1 -0.000559880 -0.000198589 0.000168517 11 1 -0.000270332 -0.000076257 0.000019020 12 1 0.000556780 -0.000195169 0.000168791 13 1 0.000002664 0.000031266 -0.000048368 14 1 0.000002167 0.000081978 -0.000015777 15 1 -0.000008213 0.000072644 -0.000010653 16 1 0.000000940 0.000030883 -0.000036042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184403 RMS 0.000722656 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 = 0.038477226 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 8.13150 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761549 1.131199 -0.196288 2 6 0 1.404290 0.040571 0.446216 3 6 0 0.790755 -1.170464 -0.215318 4 6 0 -0.794599 -1.169696 -0.212465 5 6 0 -1.404486 0.045508 0.444953 6 6 0 -1.757517 1.135752 -0.200508 7 1 0 2.165078 1.984332 0.314950 8 1 0 1.509670 -0.004041 1.516332 9 1 0 -1.510690 0.004226 1.515123 10 1 0 -1.648896 1.223858 -1.266342 11 1 0 -2.158301 1.991537 0.308454 12 1 0 1.653822 1.222256 -1.261952 13 1 0 1.142163 -2.069214 0.277652 14 1 0 1.126226 -1.218132 -1.244081 15 1 0 -1.133707 -1.222823 -1.239770 16 1 0 -1.145254 -2.065257 0.286758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315263 0.000000 3 C 2.498090 1.510185 0.000000 4 C 3.439225 2.594941 1.585356 0.000000 5 C 3.407887 2.808780 2.594923 1.510259 0.000000 6 C 3.519071 3.408034 3.436937 2.498488 1.315250 7 H 1.073329 2.091468 3.481764 4.357263 4.064200 8 H 2.070093 1.076217 2.208165 3.107594 3.105255 9 H 3.860900 3.104995 3.109819 2.208040 1.076219 10 H 3.575575 3.695263 3.576216 2.751287 2.092075 11 H 4.044770 4.064148 4.355401 3.482015 2.091387 12 H 1.074958 2.092005 2.750534 3.580171 3.694795 13 H 3.294071 2.132678 1.083633 2.190980 3.314432 14 H 2.649691 2.125737 1.083128 2.180859 3.294560 15 H 3.874633 3.298506 2.180779 1.083132 2.126095 16 H 4.347432 3.310605 2.191087 1.083610 2.132500 6 7 8 9 10 6 C 0.000000 7 H 4.046299 0.000000 8 H 3.862794 2.413816 0.000000 9 H 2.069943 4.344250 3.020371 0.000000 10 H 1.074972 4.198239 4.384923 3.040255 0.000000 11 H 1.073330 4.323390 4.346874 2.413474 1.824502 12 H 3.573707 1.824489 3.040304 4.382908 3.302722 13 H 4.348400 4.180787 2.436048 3.587216 4.584566 14 H 3.865978 3.710197 3.039889 4.007580 3.696635 15 H 2.651807 4.856437 4.008612 3.039277 2.500474 16 H 3.295262 5.230512 3.578978 2.434171 3.672063 11 12 13 14 15 11 H 0.000000 12 H 4.194073 0.000000 13 H 5.232945 3.669598 0.000000 14 H 4.847727 2.496832 1.743636 0.000000 15 H 3.711994 3.707994 2.863308 2.259942 0.000000 16 H 4.181425 4.587054 2.287438 2.867178 1.743593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8380416 2.8147047 2.0395216 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3656386943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000065 -0.000060 Rot= 1.000000 0.000079 -0.000005 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.679466830 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= 4.08D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002918661 -0.001022334 0.000110604 2 6 -0.000152166 0.000580838 0.000127069 3 6 -0.000049083 0.000469871 -0.000252919 4 6 0.000041614 0.000446722 -0.000197614 5 6 0.000162666 0.000601375 0.000126580 6 6 -0.002920756 -0.001026511 0.000061748 7 1 0.000247633 -0.000073530 0.000025017 8 1 -0.000260151 0.000139756 -0.000149409 9 1 0.000264445 0.000145906 -0.000154470 10 1 -0.000518559 -0.000197253 0.000191269 11 1 -0.000246132 -0.000070519 0.000018034 12 1 0.000514653 -0.000192760 0.000190145 13 1 0.000002650 0.000030370 -0.000043137 14 1 0.000002531 0.000074126 -0.000014694 15 1 -0.000009352 0.000063835 -0.000008839 16 1 0.000001345 0.000030110 -0.000029384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920756 RMS 0.000669695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043525403 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 8.42201 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785683 1.124753 -0.195511 2 6 0 1.402251 0.043344 0.447542 3 6 0 0.790338 -1.166605 -0.217366 4 6 0 -0.794254 -1.166039 -0.214025 5 6 0 -1.402346 0.048450 0.446264 6 6 0 -1.781681 1.129282 -0.200151 7 1 0 2.188566 1.977001 0.317710 8 1 0 1.485168 0.005463 1.519913 9 1 0 -1.485773 0.014373 1.518727 10 1 0 -1.697199 1.209683 -1.268784 11 1 0 -2.181613 1.984453 0.310513 12 1 0 1.701770 1.208534 -1.263913 13 1 0 1.142556 -2.066166 0.273774 14 1 0 1.126486 -1.211222 -1.246035 15 1 0 -1.134654 -1.217004 -1.241004 16 1 0 -1.145208 -2.062110 0.284293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315288 0.000000 3 C 2.498301 1.510137 0.000000 4 C 3.450238 2.593244 1.584596 0.000000 5 C 3.425467 2.804602 2.593188 1.510212 0.000000 6 C 3.567369 3.425812 3.447705 2.498740 1.315273 7 H 1.073331 2.091453 3.481897 4.365623 4.078048 8 H 2.070217 1.076239 2.207866 3.094306 3.080959 9 H 3.856679 3.080415 3.096677 2.207714 1.076243 10 H 3.645489 3.729975 3.597230 2.751705 2.092078 11 H 4.090792 4.078084 4.363521 3.482170 2.091362 12 H 1.074962 2.091998 2.750864 3.601527 3.729079 13 H 3.288739 2.132526 1.083737 2.190755 3.313288 14 H 2.644791 2.125602 1.083119 2.180901 3.293272 15 H 3.886547 3.297810 2.180819 1.083123 2.126007 16 H 4.356194 3.308948 2.190875 1.083713 2.132327 6 7 8 9 10 6 C 0.000000 7 H 4.092635 0.000000 8 H 3.859260 2.413922 0.000000 9 H 2.070054 4.335333 2.970954 0.000000 10 H 1.074979 4.266721 4.399368 3.040343 0.000000 11 H 1.073332 4.370191 4.338702 2.413543 1.824584 12 H 3.643117 1.824567 3.040392 4.396536 3.398972 13 H 4.357367 4.176514 2.441699 3.575844 4.601617 14 H 3.876760 3.706492 3.042934 3.996234 3.719475 15 H 2.647089 4.865701 3.997569 3.042316 2.491193 16 H 3.290101 5.237326 3.566580 2.439588 3.663520 11 12 13 14 15 11 H 0.000000 12 H 4.261635 0.000000 13 H 5.240130 3.660719 0.000000 14 H 4.855790 2.487266 1.743848 0.000000 15 H 3.708458 3.732166 2.863793 2.261153 0.000000 16 H 4.177259 4.604274 2.287791 2.868189 1.743803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8686019 2.7782110 2.0268327 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1577248585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000073 -0.000040 Rot= 1.000000 0.000091 -0.000006 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.679913462 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= 4.09D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-06 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002678234 -0.000987806 0.000136543 2 6 -0.000128840 0.000576992 0.000080306 3 6 -0.000046303 0.000440229 -0.000238988 4 6 0.000037827 0.000415064 -0.000176275 5 6 0.000142120 0.000603089 0.000079315 6 6 -0.002681850 -0.000994928 0.000081816 7 1 0.000228375 -0.000069483 0.000024956 8 1 -0.000234682 0.000136899 -0.000162888 9 1 0.000239856 0.000144509 -0.000170123 10 1 -0.000474762 -0.000192666 0.000206670 11 1 -0.000226763 -0.000066097 0.000016953 12 1 0.000470035 -0.000186897 0.000203761 13 1 0.000002414 0.000029520 -0.000038423 14 1 0.000002229 0.000066821 -0.000013770 15 1 -0.000009972 0.000055302 -0.000006971 16 1 0.000002084 0.000029451 -0.000022883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681850 RMS 0.000620750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047860606 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 8.71253 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809764 1.118114 -0.194464 2 6 0 1.400311 0.046262 0.448589 3 6 0 0.789916 -1.162672 -0.219451 4 6 0 -0.793920 -1.162347 -0.215509 5 6 0 -1.400262 0.051597 0.447287 6 6 0 -1.805814 1.122598 -0.199613 7 1 0 2.212133 1.969458 0.320661 8 1 0 1.461113 0.015384 1.522674 9 1 0 -1.461154 0.025145 1.521489 10 1 0 -1.745365 1.194874 -1.270449 11 1 0 -2.204972 1.977206 0.312600 12 1 0 1.749450 1.194337 -1.265012 13 1 0 1.142950 -2.062949 0.270022 14 1 0 1.126701 -1.204473 -1.248022 15 1 0 -1.135720 -1.211594 -1.242097 16 1 0 -1.145069 -2.058752 0.282295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315309 0.000000 3 C 2.498540 1.510093 0.000000 4 C 3.461230 2.591604 1.583841 0.000000 5 C 3.442902 2.800578 2.591500 1.510168 0.000000 6 C 3.615584 3.443530 3.458420 2.499031 1.315293 7 H 1.073332 2.091436 3.482049 4.374018 4.091897 8 H 2.070298 1.076247 2.207560 3.081153 3.056998 9 H 3.852010 3.056066 3.083684 2.207375 1.076252 10 H 3.715182 3.764263 3.618048 2.752205 2.092079 11 H 4.136817 4.092078 4.371644 3.482349 2.091332 12 H 1.074951 2.091986 2.751254 3.622727 3.762780 13 H 3.283222 2.132344 1.083842 2.190499 3.312198 14 H 2.640259 2.125485 1.083110 2.180973 3.292009 15 H 3.898840 3.297283 2.180888 1.083114 2.125948 16 H 4.364724 3.307218 2.190634 1.083816 2.132116 6 7 8 9 10 6 C 0.000000 7 H 4.139052 0.000000 8 H 3.855516 2.413975 0.000000 9 H 2.070118 4.326127 2.922284 0.000000 10 H 1.074973 4.335135 4.412962 3.040388 0.000000 11 H 1.073333 4.417118 4.330497 2.413549 1.824644 12 H 3.712158 1.824622 3.040438 4.409034 3.494819 13 H 4.366173 4.172053 2.447413 3.564781 4.618313 14 H 3.887681 3.703075 3.045757 3.984865 3.742476 15 H 2.642774 4.875390 3.986600 3.045134 2.482652 16 H 3.284784 5.243925 3.554260 2.445023 3.654784 11 12 13 14 15 11 H 0.000000 12 H 4.328879 0.000000 13 H 5.247213 3.651586 0.000000 14 H 4.864017 2.478385 1.744048 0.000000 15 H 3.705243 3.756759 2.864201 2.262440 0.000000 16 H 4.172921 4.621146 2.288055 2.869251 1.744000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9009895 2.7422572 2.0140307 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9554744961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= 0.000000 -0.000086 -0.000022 Rot= 1.000000 0.000102 -0.000007 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680325808 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= 4.10D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-06 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.32D-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 0.002454417 -0.000948797 0.000159621 2 6 -0.000085149 0.000564344 0.000036082 3 6 -0.000043036 0.000415281 -0.000224187 4 6 0.000033370 0.000387429 -0.000152027 5 6 0.000101542 0.000597456 0.000034263 6 6 -0.002459638 -0.000959440 0.000097701 7 1 0.000212290 -0.000066438 0.000025137 8 1 -0.000204861 0.000131008 -0.000168868 9 1 0.000210930 0.000140426 -0.000178805 10 1 -0.000429375 -0.000185469 0.000214796 11 1 -0.000210582 -0.000062537 0.000015901 12 1 0.000423824 -0.000178151 0.000209646 13 1 0.000002088 0.000028631 -0.000034488 14 1 0.000001322 0.000060279 -0.000013072 15 1 -0.000010206 0.000047148 -0.000005045 16 1 0.000003064 0.000028830 -0.000016656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459638 RMS 0.000574385 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 = 0.051498622 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 9.00305 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.833856 1.111291 -0.193152 2 6 0 1.398656 0.049280 0.449363 3 6 0 0.789490 -1.158624 -0.221573 4 6 0 -0.793604 -1.158590 -0.216870 5 6 0 -1.398414 0.054927 0.448021 6 6 0 -1.829985 1.115702 -0.198930 7 1 0 2.236046 1.961620 0.323790 8 1 0 1.438015 0.025535 1.524622 9 1 0 -1.437305 0.036434 1.523408 10 1 0 -1.793166 1.179520 -1.271358 11 1 0 -2.228634 1.969730 0.314648 12 1 0 1.796594 1.179812 -1.265247 13 1 0 1.143337 -2.059566 0.266321 14 1 0 1.126804 -1.197815 -1.250065 15 1 0 -1.136901 -1.206620 -1.243009 16 1 0 -1.144794 -2.055170 0.280815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315329 0.000000 3 C 2.498804 1.510056 0.000000 4 C 3.472242 2.590139 1.583102 0.000000 5 C 3.460430 2.797076 2.589978 1.510131 0.000000 6 C 3.663848 3.461454 3.469110 2.499362 1.315311 7 H 1.073333 2.091419 3.482221 4.382556 4.106118 8 H 2.070339 1.076242 2.207265 3.068399 3.034017 9 H 3.847388 3.032559 3.071114 2.207034 1.076249 10 H 3.784504 3.798164 3.638554 2.752785 2.092081 11 H 4.183134 4.106521 4.379864 3.482558 2.091298 12 H 1.074929 2.091972 2.751690 3.643672 3.795883 13 H 3.277539 2.132117 1.083949 2.190199 3.311282 14 H 2.636088 2.125372 1.083103 2.181054 3.290833 15 H 3.911561 3.297038 2.180968 1.083107 2.125905 16 H 4.373039 3.305489 2.190352 1.083919 2.131851 6 7 8 9 10 6 C 0.000000 7 H 4.185860 0.000000 8 H 3.852132 2.413975 0.000000 9 H 2.070136 4.317283 2.875341 0.000000 10 H 1.074956 4.403490 4.426027 3.040394 0.000000 11 H 1.073335 4.464697 4.322991 2.413491 1.824686 12 H 3.780638 1.824659 3.040445 4.420635 3.589765 13 H 4.374864 4.167403 2.453121 3.554321 4.634564 14 H 3.898698 3.699928 3.048333 3.973686 3.765421 15 H 2.638872 4.885629 3.975951 3.047702 2.474904 16 H 3.279340 5.250383 3.542216 2.450389 3.645936 11 12 13 14 15 11 H 0.000000 12 H 4.395737 0.000000 13 H 5.254308 3.642254 0.000000 14 H 4.872436 2.470215 1.744224 0.000000 15 H 3.702347 3.781659 2.864452 2.263733 0.000000 16 H 4.168414 4.637584 2.288181 2.870332 1.744173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9353516 2.7065367 2.0009676 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7545229102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000001 -0.000102 -0.000006 Rot= 1.000000 0.000109 -0.000009 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680704689 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=4699265. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.77D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-06 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002241508 -0.000905314 0.000179614 2 6 -0.000029163 0.000543723 -0.000003628 3 6 -0.000039437 0.000393904 -0.000210182 4 6 0.000028243 0.000362347 -0.000125698 5 6 0.000049075 0.000585705 -0.000006617 6 6 -0.002248326 -0.000920339 0.000108625 7 1 0.000198001 -0.000064108 0.000025594 8 1 -0.000173058 0.000122723 -0.000168003 9 1 0.000180062 0.000134412 -0.000181322 10 1 -0.000383540 -0.000176364 0.000216352 11 1 -0.000196197 -0.000059490 0.000014836 12 1 0.000377158 -0.000167120 0.000208382 13 1 0.000001794 0.000027641 -0.000031561 14 1 -0.000000117 0.000054687 -0.000012655 15 1 -0.000010222 0.000039403 -0.000003009 16 1 0.000004219 0.000028191 -0.000010727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248326 RMS 0.000529735 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 = 0.054537376 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.29356 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857997 1.104290 -0.191575 2 6 0 1.397445 0.052350 0.449877 3 6 0 0.789061 -1.154417 -0.223749 4 6 0 -0.793315 -1.154746 -0.218059 5 6 0 -1.396936 0.058426 0.448476 6 6 0 -1.854241 1.108590 -0.198147 7 1 0 2.260502 1.953411 0.327107 8 1 0 1.416291 0.035734 1.525808 9 1 0 -1.414578 0.048168 1.524516 10 1 0 -1.840415 1.163676 -1.271579 11 1 0 -2.252780 1.961978 0.316583 12 1 0 1.842960 1.165099 -1.264648 13 1 0 1.143727 -2.056030 0.262545 14 1 0 1.126717 -1.191139 -1.252213 15 1 0 -1.138211 -1.202118 -1.243688 16 1 0 -1.144335 -2.051354 0.279923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315351 0.000000 3 C 2.499083 1.510029 0.000000 4 C 3.483303 2.588947 1.582387 0.000000 5 C 3.478230 2.794388 2.588717 1.510104 0.000000 6 C 3.712246 3.479804 3.479785 2.499730 1.315330 7 H 1.073335 2.091405 3.482409 4.391315 4.120990 8 H 2.070344 1.076224 2.206994 3.056252 3.012541 9 H 3.843190 3.010372 3.059193 2.206703 1.076233 10 H 3.853334 3.831735 3.658640 2.753435 2.092090 11 H 4.229933 4.121721 4.388243 3.482793 2.091262 12 H 1.074899 2.091959 2.752150 3.664284 3.828374 13 H 3.271702 2.131838 1.084056 2.189846 3.310659 14 H 2.632246 2.125246 1.083097 2.181129 3.289769 15 H 3.924757 3.297180 2.181038 1.083102 2.125871 16 H 4.381141 3.303800 2.190023 1.084023 2.131522 6 7 8 9 10 6 C 0.000000 7 H 4.233288 0.000000 8 H 3.849600 2.413932 0.000000 9 H 2.070112 4.309287 2.830896 0.000000 10 H 1.074933 4.471801 4.438892 3.040368 0.000000 11 H 1.073336 4.513302 4.316795 2.413370 1.824716 12 H 3.848365 1.824681 3.040421 4.431538 3.683382 13 H 4.383477 4.162569 2.458780 3.544734 4.650285 14 H 3.909722 3.697015 3.050651 3.962863 3.788061 15 H 2.635380 4.896530 3.965837 3.050007 2.467965 16 H 3.273800 5.256737 3.530576 2.455612 3.637046 11 12 13 14 15 11 H 0.000000 12 H 4.462106 0.000000 13 H 5.261518 3.632757 0.000000 14 H 4.881011 2.462726 1.744368 0.000000 15 H 3.699759 3.806775 2.864462 2.264970 0.000000 16 H 4.163752 4.653515 2.288132 2.871426 1.744313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9718007 2.6708409 1.9875474 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5514937091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000002 -0.000120 0.000008 Rot= 1.000000 0.000115 -0.000012 -0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681050857 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= 4.11D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 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 0.002035847 -0.000857458 0.000196748 2 6 0.000031480 0.000516082 -0.000037357 3 6 -0.000035797 0.000375062 -0.000198654 4 6 0.000022516 0.000338284 -0.000097728 5 6 -0.000007485 0.000569449 -0.000041889 6 6 -0.002044174 -0.000878142 0.000113959 7 1 0.000184418 -0.000062301 0.000026299 8 1 -0.000141420 0.000112656 -0.000161381 9 1 0.000149447 0.000127263 -0.000179040 10 1 -0.000338484 -0.000166096 0.000212606 11 1 -0.000182499 -0.000056668 0.000013606 12 1 0.000331242 -0.000154386 0.000201006 13 1 0.000001639 0.000026521 -0.000029855 14 1 -0.000002039 0.000050212 -0.000012568 15 1 -0.000010216 0.000032000 -0.000000751 16 1 0.000005524 0.000027523 -0.000005002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044174 RMS 0.000486361 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 = 0.000000173 at pt 37 Maximum DWI gradient std dev = 0.057000490 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.58407 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882193 1.097125 -0.189726 2 6 0 1.396792 0.055421 0.450159 3 6 0 0.788625 -1.150005 -0.226020 4 6 0 -0.793065 -1.150807 -0.219016 5 6 0 -1.395920 0.062091 0.448669 6 6 0 -1.878599 1.101257 -0.197325 7 1 0 2.285621 1.944771 0.330654 8 1 0 1.396250 0.045791 1.526313 9 1 0 -1.393187 0.060334 1.524873 10 1 0 -1.886982 1.147353 -1.271211 11 1 0 -2.277498 1.953929 0.318315 12 1 0 1.888333 1.150341 -1.263254 13 1 0 1.144147 -2.052363 0.258505 14 1 0 1.126342 -1.184285 -1.254544 15 1 0 -1.139695 -1.198156 -1.244057 16 1 0 -1.143637 -2.047289 0.279734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315376 0.000000 3 C 2.499360 1.510012 0.000000 4 C 3.494432 2.588098 1.581705 0.000000 5 C 3.496408 2.792720 2.587783 1.510086 0.000000 6 C 3.760802 3.498742 3.490429 2.500130 1.315353 7 H 1.073337 2.091398 3.482603 4.400346 4.136684 8 H 2.070322 1.076197 2.206764 3.044851 2.992958 9 H 3.839648 2.989818 3.048089 2.206390 1.076209 10 H 3.921583 3.865049 3.678199 2.754144 2.092109 11 H 4.277295 4.137889 4.396797 3.483053 2.091225 12 H 1.074864 2.091948 2.752599 3.684509 3.860218 13 H 3.265715 2.131505 1.084163 2.189434 3.310441 14 H 2.628684 2.125095 1.083093 2.181183 3.288798 15 H 3.938494 3.297816 2.181086 1.083099 2.125840 16 H 4.389006 3.302152 2.189644 1.084127 2.131119 6 7 8 9 10 6 C 0.000000 7 H 4.281473 0.000000 8 H 3.848322 2.413858 0.000000 9 H 2.070052 4.302429 2.789475 0.000000 10 H 1.074907 4.540095 4.451875 3.040317 0.000000 11 H 1.073338 4.563145 4.312387 2.413191 1.824736 12 H 3.915149 1.824692 3.040372 4.441862 3.775324 13 H 4.392050 4.157553 2.464375 3.536275 4.665400 14 H 3.920598 3.694290 3.052721 3.952500 3.810110 15 H 2.632286 4.908207 3.956435 3.052053 2.461826 16 H 3.268195 5.262978 3.519370 2.460633 3.628185 11 12 13 14 15 11 H 0.000000 12 H 4.527832 0.000000 13 H 5.268929 3.623103 0.000000 14 H 4.889622 2.455847 1.744475 0.000000 15 H 3.697465 3.832070 2.864140 2.266104 0.000000 16 H 4.158951 4.668885 2.287888 2.872558 1.744415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0104075 2.6350652 1.9737285 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3441513301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000003 -0.000139 0.000019 Rot= 1.000000 0.000119 -0.000016 -0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681365179 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=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= 4.11D-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= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-08 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001835493 -0.000805425 0.000211801 2 6 0.000090234 0.000482340 -0.000064293 3 6 -0.000032504 0.000357916 -0.000191375 4 6 0.000016261 0.000313664 -0.000067973 5 6 -0.000061298 0.000550716 -0.000070808 6 6 -0.001845182 -0.000833684 0.000113140 7 1 0.000170773 -0.000060904 0.000027226 8 1 -0.000111658 0.000101317 -0.000150315 9 1 0.000120874 0.000119792 -0.000173760 10 1 -0.000295346 -0.000155430 0.000205305 11 1 -0.000168701 -0.000053797 0.000011989 12 1 0.000287171 -0.000140449 0.000188845 13 1 0.000001714 0.000025294 -0.000029618 14 1 -0.000004448 0.000047019 -0.000012849 15 1 -0.000010401 0.000024751 0.000001944 16 1 0.000007018 0.000026880 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845182 RMS 0.000444118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059152480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.87457 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906422 1.089811 -0.187572 2 6 0 1.396774 0.058430 0.450242 3 6 0 0.788171 -1.145344 -0.228466 4 6 0 -0.792866 -1.146784 -0.219654 5 6 0 -1.395398 0.065942 0.448620 6 6 0 -1.903053 1.093692 -0.196546 7 1 0 2.311449 1.935645 0.334517 8 1 0 1.378108 0.055495 1.526239 9 1 0 -1.373189 0.072998 1.524546 10 1 0 -1.932805 1.130497 -1.270385 11 1 0 -2.302786 1.945596 0.319723 12 1 0 1.932514 1.135696 -1.261101 13 1 0 1.144659 -2.048599 0.253914 14 1 0 1.125543 -1.177022 -1.257185 15 1 0 -1.141453 -1.194871 -1.243997 16 1 0 -1.142623 -2.042954 0.280452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315407 0.000000 3 C 2.499615 1.510005 0.000000 4 C 3.505645 2.587630 1.581063 0.000000 5 C 3.514977 2.792183 2.587206 1.510079 0.000000 6 C 3.809488 3.518376 3.500998 2.500556 1.315380 7 H 1.073340 2.091401 3.482789 4.409677 4.153255 8 H 2.070283 1.076162 2.206587 3.034262 2.975518 9 H 3.836809 2.971033 3.037908 2.206100 1.076178 10 H 3.989211 3.898203 3.697128 2.754905 2.092142 11 H 4.325176 4.155139 4.405501 3.483331 2.091188 12 H 1.074826 2.091940 2.752998 3.704325 3.891339 13 H 3.259572 2.131122 1.084272 2.188960 3.310754 14 H 2.625334 2.124904 1.083091 2.181210 3.287838 15 H 3.952891 3.299062 2.181102 1.083099 2.125815 16 H 4.396583 3.300482 2.189216 1.084231 2.130638 6 7 8 9 10 6 C 0.000000 7 H 4.330467 0.000000 8 H 3.848618 2.413771 0.000000 9 H 2.069959 4.296764 2.751353 0.000000 10 H 1.074881 4.608434 4.465297 3.040249 0.000000 11 H 1.073340 4.614270 4.310122 2.412959 1.824751 12 H 3.980781 1.824694 3.040306 4.451609 3.865334 13 H 4.400621 4.152361 2.469923 3.529198 4.679843 14 H 3.931093 3.691692 3.054560 3.942618 3.831228 15 H 2.629584 4.920810 3.947887 3.053854 2.456475 16 H 3.262565 5.269040 3.508498 2.465397 3.619430 11 12 13 14 15 11 H 0.000000 12 H 4.592680 0.000000 13 H 5.276628 3.613270 0.000000 14 H 4.898043 2.449466 1.744544 0.000000 15 H 3.695463 3.857604 2.863373 2.267105 0.000000 16 H 4.154040 4.683660 2.287443 2.873803 1.744475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0511957 2.5992071 1.9595214 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1314626963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000005 -0.000158 0.000028 Rot= 1.000000 0.000122 -0.000022 -0.000004 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681648731 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 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= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001639863 -0.000749384 0.000226198 2 6 0.000142310 0.000443041 -0.000084279 3 6 -0.000030026 0.000341982 -0.000190427 4 6 0.000009478 0.000286853 -0.000035447 5 6 -0.000107080 0.000531948 -0.000093367 6 6 -0.001650722 -0.000788175 0.000105450 7 1 0.000156628 -0.000059894 0.000028412 8 1 -0.000084897 0.000089012 -0.000136037 9 1 0.000095582 0.000112800 -0.000167589 10 1 -0.000255016 -0.000145124 0.000196543 11 1 -0.000154353 -0.000050589 0.000009705 12 1 0.000245774 -0.000125636 0.000173232 13 1 0.000002076 0.000024077 -0.000031240 14 1 -0.000007474 0.000045337 -0.000013499 15 1 -0.000010993 0.000017316 0.000005483 16 1 0.000008848 0.000026436 0.000006863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650722 RMS 0.000403079 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061308622 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.16507 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930622 1.082381 -0.185044 2 6 0 1.397437 0.061296 0.450164 3 6 0 0.787678 -1.140377 -0.231228 4 6 0 -0.792741 -1.142717 -0.219837 5 6 0 -1.395343 0.070027 0.448347 6 6 0 -1.927569 1.085881 -0.195923 7 1 0 2.337968 1.925980 0.338859 8 1 0 1.362018 0.064569 1.525698 9 1 0 -1.354475 0.086346 1.523591 10 1 0 -1.977903 1.112969 -1.269261 11 1 0 -2.328541 1.937037 0.320623 12 1 0 1.975295 1.121379 -1.258192 13 1 0 1.145372 -2.044792 0.248326 14 1 0 1.124111 -1.169002 -1.260345 15 1 0 -1.143669 -1.192525 -1.243302 16 1 0 -1.141174 -2.038312 0.282445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 C 2.499822 1.510007 0.000000 4 C 3.516956 2.587553 1.580461 0.000000 5 C 3.533849 2.792794 2.586983 1.510082 0.000000 6 C 3.858209 3.538767 3.511415 2.501011 1.315411 7 H 1.073343 2.091419 3.482951 4.419320 4.170631 8 H 2.070239 1.076122 2.206479 3.024470 2.960364 9 H 3.834499 2.953962 3.028705 2.205829 1.076144 10 H 4.056234 3.931331 3.715309 2.755725 2.092195 11 H 4.373398 4.173499 4.414276 3.483628 2.091147 12 H 1.074785 2.091932 2.753295 3.723754 3.921584 13 H 3.253251 2.130700 1.084382 2.188424 3.311752 14 H 2.622109 2.124660 1.083092 2.181208 3.286711 15 H 3.968170 3.301078 2.181081 1.083103 2.125807 16 H 4.403771 3.298640 2.188747 1.084335 2.130075 6 7 8 9 10 6 C 0.000000 7 H 4.380248 0.000000 8 H 3.850772 2.413694 0.000000 9 H 2.069839 4.292083 2.716581 0.000000 10 H 1.074859 4.676941 4.479510 3.040171 0.000000 11 H 1.073343 4.666558 4.310286 2.412673 1.824764 12 H 4.045001 1.824689 3.040231 4.460603 3.953223 13 H 4.409245 4.146989 2.475483 3.523817 4.693546 14 H 3.940843 3.689149 3.056195 3.933139 3.850969 15 H 2.627287 4.934583 3.940319 3.055429 2.451923 16 H 3.256966 5.274772 3.497678 2.469840 3.610883 11 12 13 14 15 11 H 0.000000 12 H 4.656282 0.000000 13 H 5.284720 3.603195 0.000000 14 H 4.905889 2.443433 1.744577 0.000000 15 H 3.693771 3.883595 2.861996 2.267966 0.000000 16 H 4.149059 4.697828 2.286810 2.875311 1.744495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0941337 2.5633601 1.9449848 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9135732290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000008 -0.000176 0.000034 Rot= 1.000000 0.000124 -0.000030 -0.000007 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681902844 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=4698975. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.77D-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= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-15 1.24D-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 0.001449412 -0.000689159 0.000242167 2 6 0.000185115 0.000397749 -0.000097633 3 6 -0.000028924 0.000327314 -0.000198685 4 6 0.000001992 0.000256018 0.000002080 5 6 -0.000141407 0.000515999 -0.000110185 6 6 -0.001461206 -0.000743221 0.000089578 7 1 0.000141843 -0.000059399 0.000030013 8 1 -0.000061621 0.000075695 -0.000119313 9 1 0.000074214 0.000107089 -0.000162842 10 1 -0.000218040 -0.000135933 0.000188628 11 1 -0.000139316 -0.000046715 0.000006381 12 1 0.000207525 -0.000109979 0.000155108 13 1 0.000002709 0.000023194 -0.000035460 14 1 -0.000011487 0.000045567 -0.000014390 15 1 -0.000012177 0.000009160 0.000010684 16 1 0.000011368 0.000026620 0.000013869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461206 RMS 0.000363523 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 = 0.000000180 at pt 47 Maximum DWI gradient std dev = 0.063886950 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 10.45556 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954675 1.074892 -0.182004 2 6 0 1.398812 0.063889 0.449967 3 6 0 0.787104 -1.135030 -0.234546 4 6 0 -0.792720 -1.138698 -0.219329 5 6 0 -1.395659 0.074444 0.447856 6 6 0 -1.952076 1.077801 -0.195631 7 1 0 2.365105 1.915709 0.343969 8 1 0 1.348155 0.072577 1.524817 9 1 0 -1.336763 0.100741 1.522031 10 1 0 -2.022369 1.094506 -1.268044 11 1 0 -2.354539 1.928380 0.320710 12 1 0 2.016374 1.107736 -1.254472 13 1 0 1.146472 -2.041031 0.241005 14 1 0 1.121696 -1.159670 -1.264371 15 1 0 -1.146667 -1.191616 -1.241607 16 1 0 -1.139084 -2.033292 0.286379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315485 0.000000 3 C 2.499947 1.510017 0.000000 4 C 3.528392 2.587853 1.579902 0.000000 5 C 3.552796 2.794492 2.587075 1.510095 0.000000 6 C 3.906776 3.559953 3.521540 2.501506 1.315446 7 H 1.073347 2.091458 3.483070 4.429285 4.188603 8 H 2.070203 1.076077 2.206456 3.015389 2.947603 9 H 3.832267 2.938375 3.020514 2.205567 1.076110 10 H 4.122711 3.964620 3.732571 2.756635 2.092273 11 H 4.421594 4.192932 4.422975 3.483947 2.091098 12 H 1.074742 2.091916 2.753425 3.742858 3.950643 13 H 3.246706 2.130264 1.084496 2.187825 3.313677 14 H 2.618900 2.124345 1.083097 2.181179 3.285093 15 H 3.984739 3.304116 2.181020 1.083112 2.125839 16 H 4.410389 3.296338 2.188250 1.084439 2.129426 6 7 8 9 10 6 C 0.000000 7 H 4.430724 0.000000 8 H 3.855119 2.413654 0.000000 9 H 2.069691 4.287863 2.685067 0.000000 10 H 1.074844 4.745828 4.494979 3.040090 0.000000 11 H 1.073345 4.719719 4.313214 2.412323 1.824781 12 H 4.107387 1.824677 3.040150 4.468392 4.038787 13 H 4.418004 4.141432 2.481166 3.520606 4.706418 14 H 3.949247 3.686567 3.057660 3.923862 3.868652 15 H 2.625453 4.949956 3.933881 3.056799 2.448246 16 H 3.251490 5.279893 3.486369 2.473865 3.602713 11 12 13 14 15 11 H 0.000000 12 H 4.718001 0.000000 13 H 5.293359 3.592758 0.000000 14 H 4.912509 2.437555 1.744582 0.000000 15 H 3.692447 3.910500 2.859743 2.268703 0.000000 16 H 4.144074 4.711389 2.286020 2.877355 1.744482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1390993 2.5277206 1.9302275 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6918047257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000011 -0.000192 0.000039 Rot= 1.000000 0.000125 -0.000044 -0.000010 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682129246 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=4698922. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.001265557 -0.000623639 0.000263078 2 6 0.000218246 0.000344019 -0.000104753 3 6 -0.000029931 0.000314643 -0.000220839 4 6 -0.000006703 0.000218640 0.000048747 5 6 -0.000162469 0.000506240 -0.000122236 6 6 -0.001277991 -0.000700825 0.000062831 7 1 0.000126495 -0.000059850 0.000032318 8 1 -0.000041759 0.000060755 -0.000100043 9 1 0.000056926 0.000103509 -0.000162159 10 1 -0.000184658 -0.000128657 0.000184092 11 1 -0.000123693 -0.000041799 0.000001404 12 1 0.000172586 -0.000093028 0.000134565 13 1 0.000003376 0.000023529 -0.000043799 14 1 -0.000017363 0.000048489 -0.000014914 15 1 -0.000014014 -0.000000537 0.000019351 16 1 0.000015394 0.000028513 0.000022358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277991 RMS 0.000326073 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 = 0.067424574 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 10.74601 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978335 1.067464 -0.178202 2 6 0 1.400946 0.065977 0.449705 3 6 0 0.786374 -1.129187 -0.238836 4 6 0 -0.792854 -1.134900 -0.217708 5 6 0 -1.396174 0.079364 0.447137 6 6 0 -1.976410 1.069435 -0.195967 7 1 0 2.392699 1.904736 0.350348 8 1 0 1.336867 0.078744 1.523749 9 1 0 -1.319592 0.116817 1.519834 10 1 0 -2.066305 1.074667 -1.267029 11 1 0 -2.380358 1.919877 0.319447 12 1 0 2.055151 1.095402 -1.249784 13 1 0 1.148278 -2.037466 0.230686 14 1 0 1.117682 -1.148094 -1.269857 15 1 0 -1.151018 -1.193067 -1.238252 16 1 0 -1.135983 -2.027766 0.293460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315531 0.000000 3 C 2.499945 1.510035 0.000000 4 C 3.539979 2.588494 1.579380 0.000000 5 C 3.571372 2.797153 2.587406 1.510116 0.000000 6 C 3.954786 3.581948 3.531113 2.502073 1.315483 7 H 1.073353 2.091526 3.483117 4.439574 4.206769 8 H 2.070189 1.076030 2.206546 3.006877 2.937449 9 H 3.829279 2.923882 3.013393 2.205289 1.076079 10 H 4.188641 3.998307 3.748591 2.757706 2.092383 11 H 4.469056 4.213332 4.431327 3.484303 2.091031 12 H 1.074695 2.091880 2.753290 3.761723 3.977879 13 H 3.239872 2.129855 1.084618 2.187162 3.316935 14 H 2.615556 2.123935 1.083110 2.181133 3.282407 15 H 4.003318 3.308611 2.180918 1.083132 2.125963 16 H 4.416095 3.293051 2.187748 1.084547 2.128689 6 7 8 9 10 6 C 0.000000 7 H 4.481663 0.000000 8 H 3.862214 2.413690 0.000000 9 H 2.069508 4.283160 2.656735 0.000000 10 H 1.074841 4.815355 4.512414 3.040010 0.000000 11 H 1.073348 4.773181 4.319475 2.411882 1.824806 12 H 4.167097 1.824659 3.040067 4.474070 4.121545 13 H 4.427025 4.135681 2.487152 3.520401 4.718270 14 H 3.955261 3.683817 3.058988 3.914420 3.883098 15 H 2.624223 4.967692 3.928832 3.057981 2.445648 16 H 3.246308 5.283882 3.473612 2.477285 3.595236 11 12 13 14 15 11 H 0.000000 12 H 4.776608 0.000000 13 H 5.302802 3.581769 0.000000 14 H 4.916769 2.431569 1.744576 0.000000 15 H 3.691629 3.939130 2.856143 2.269366 0.000000 16 H 4.139207 4.724312 2.285144 2.880415 1.744446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1857478 2.4926573 1.9154405 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4690332357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000018 -0.000204 0.000043 Rot= 1.000000 0.000125 -0.000066 -0.000016 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682330499 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=4698858. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-15 1.19D-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 0.001091262 -0.000549755 0.000293982 2 6 0.000243011 0.000275615 -0.000105457 3 6 -0.000034099 0.000305236 -0.000265357 4 6 -0.000017724 0.000170271 0.000111651 5 6 -0.000169029 0.000506598 -0.000130388 6 6 -0.001104020 -0.000663276 0.000019735 7 1 0.000110766 -0.000062277 0.000035671 8 1 -0.000024887 0.000042645 -0.000077087 9 1 0.000043668 0.000103057 -0.000168937 10 1 -0.000155013 -0.000124234 0.000185903 11 1 -0.000107721 -0.000035493 -0.000006434 12 1 0.000140989 -0.000073581 0.000110604 13 1 0.000003120 0.000027594 -0.000059547 14 1 -0.000027117 0.000055610 -0.000012815 15 1 -0.000016067 -0.000012990 0.000035822 16 1 0.000022861 0.000034979 0.000032653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104020 RMS 0.000292180 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 = 0.000000166 at pt 13 Maximum DWI gradient std dev = 0.072694802 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 11.03634 # 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 2.001025 1.060363 -0.173227 2 6 0 1.403930 0.067140 0.449450 3 6 0 0.785350 -1.122690 -0.244778 4 6 0 -0.793219 -1.131653 -0.214245 5 6 0 -1.396600 0.085046 0.446152 6 6 0 -2.000142 1.060818 -0.197421 7 1 0 2.420337 1.892964 0.358807 8 1 0 1.328917 0.081657 1.522715 9 1 0 -1.302359 0.135544 1.516883 10 1 0 -2.109578 1.052848 -1.266660 11 1 0 -2.405143 1.912023 0.315912 12 1 0 2.090305 1.085592 -1.243856 13 1 0 1.151294 -2.034364 0.215268 14 1 0 1.111006 -1.132770 -1.277757 15 1 0 -1.157651 -1.198482 -1.232085 16 1 0 -1.131218 -2.021529 0.305736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315576 0.000000 3 C 2.499742 1.510063 0.000000 4 C 3.551678 2.589413 1.578890 0.000000 5 C 3.588695 2.800590 2.587841 1.510149 0.000000 6 C 4.001240 3.604656 3.539621 2.502773 1.315515 7 H 1.073363 2.091633 3.483054 4.450128 4.224358 8 H 2.070221 1.075981 2.206796 2.998768 2.930434 9 H 3.824148 2.909999 3.007512 2.204952 1.076056 10 H 4.253553 4.032542 3.762688 2.759062 2.092536 11 H 4.514299 4.234437 4.438817 3.484727 2.090924 12 H 1.074640 2.091803 2.752739 3.780341 4.001965 13 H 3.232694 2.129551 1.084761 2.186436 3.322194 14 H 2.611887 2.123401 1.083143 2.181086 3.277656 15 H 4.025021 3.315276 2.180773 1.083178 2.126269 16 H 4.420228 3.287882 2.187283 1.084668 2.127864 6 7 8 9 10 6 C 0.000000 7 H 4.532382 0.000000 8 H 3.873016 2.413858 0.000000 9 H 2.069268 4.276462 2.631834 0.000000 10 H 1.074855 4.885496 4.532888 3.039928 0.000000 11 H 1.073353 4.825708 4.330106 2.411295 1.824849 12 H 4.222250 1.824637 3.039985 4.475985 4.200073 13 H 4.436442 4.129767 2.493695 3.524644 4.728666 14 H 3.957044 3.680727 3.060223 3.904224 3.892199 15 H 2.623881 4.988985 3.925646 3.058985 2.444554 16 H 3.241768 5.285794 3.457845 2.479744 3.589069 11 12 13 14 15 11 H 0.000000 12 H 4.829587 0.000000 13 H 5.313412 3.570001 0.000000 14 H 4.916691 2.425140 1.744597 0.000000 15 H 3.691580 3.970686 2.850396 2.270069 0.000000 16 H 4.134709 4.736417 2.284341 2.885292 1.744419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2330966 2.4589562 1.9010152 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2513151504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000028 -0.000207 0.000047 Rot= 1.000000 0.000123 -0.000103 -0.000027 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682511330 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698858. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-06 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-08 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.07D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 1.10D-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 0.000932933 -0.000461432 0.000341756 2 6 0.000261666 0.000180048 -0.000097910 3 6 -0.000042993 0.000299796 -0.000347456 4 6 -0.000033242 0.000102128 0.000201727 5 6 -0.000158281 0.000520319 -0.000134558 6 6 -0.000946500 -0.000632058 -0.000049913 7 1 0.000094904 -0.000068714 0.000040083 8 1 -0.000010385 0.000018379 -0.000049590 9 1 0.000034720 0.000106733 -0.000187439 10 1 -0.000129738 -0.000123651 0.000197109 11 1 -0.000091599 -0.000027918 -0.000019618 12 1 0.000112858 -0.000049406 0.000082346 13 1 -0.000001211 0.000042356 -0.000089655 14 1 -0.000045285 0.000069578 -0.000000827 15 1 -0.000016204 -0.000029672 0.000070587 16 1 0.000038354 0.000053512 0.000043357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946500 RMS 0.000265538 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 = 0.000000178 at pt 11 Maximum DWI gradient std dev = 0.081195186 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 = 0.28996 NET REACTION COORDINATE UP TO THIS POINT = 11.32630 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021491 1.054114 -0.166619 2 6 0 1.407847 0.066728 0.449304 3 6 0 0.783825 -1.115436 -0.253199 4 6 0 -0.793883 -1.129473 -0.207965 5 6 0 -1.396532 0.091731 0.444854 6 6 0 -2.022207 1.052173 -0.200654 7 1 0 2.446926 1.880472 0.370298 8 1 0 1.325601 0.079172 1.522031 9 1 0 -1.284578 0.157888 1.513007 10 1 0 -2.151143 1.028653 -1.267518 11 1 0 -2.427238 1.905675 0.308851 12 1 0 2.119244 1.080284 -1.236429 13 1 0 1.156077 -2.032109 0.192057 14 1 0 1.100235 -1.111858 -1.289173 15 1 0 -1.167676 -1.210016 -1.221512 16 1 0 -1.123874 -2.014349 0.325834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315618 0.000000 3 C 2.499252 1.510108 0.000000 4 C 3.563157 2.590467 1.578419 0.000000 5 C 3.603187 2.804494 2.588143 1.510197 0.000000 6 C 4.043842 3.627509 3.546140 2.503680 1.315523 7 H 1.073379 2.091792 3.482832 4.460605 4.239967 8 H 2.070341 1.075947 2.207273 2.990973 2.927538 9 H 3.815030 2.896365 3.003186 2.204501 1.076040 10 H 4.315495 4.066840 3.773592 2.760854 2.092720 11 H 4.554384 4.255506 4.444540 3.485264 2.090752 12 H 1.074585 2.091669 2.751595 3.798299 4.020526 13 H 3.225269 2.129479 1.084949 2.185661 3.330228 14 H 2.607733 2.122733 1.083223 2.181056 3.269453 15 H 4.050909 3.324909 2.180580 1.083276 2.126898 16 H 4.421684 3.279594 2.186924 1.084823 2.126988 6 7 8 9 10 6 C 0.000000 7 H 4.580962 0.000000 8 H 3.888727 2.414236 0.000000 9 H 2.068931 4.265817 2.611381 0.000000 10 H 1.074884 4.954823 4.557504 3.039816 0.000000 11 H 1.073364 4.874617 4.346461 2.410482 1.824920 12 H 4.269103 1.824623 3.039933 4.471713 4.270812 13 H 4.446180 4.123876 2.501016 3.535222 4.736700 14 H 3.951905 3.677153 3.061407 3.892532 3.892777 15 H 2.624857 5.015009 3.924979 3.059807 2.445600 16 H 3.238480 5.284147 3.437098 2.480690 3.585235 11 12 13 14 15 11 H 0.000000 12 H 4.872336 0.000000 13 H 5.325404 3.557423 0.000000 14 H 4.909404 2.417984 1.744714 0.000000 15 H 3.692700 4.006187 2.841451 2.271042 0.000000 16 H 4.131057 4.747128 2.283941 2.892991 1.744463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2786706 2.4282965 1.8877791 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0514114926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000043 -0.000193 0.000050 Rot= 1.000000 0.000114 -0.000159 -0.000043 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682681712 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=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= 4.07D-02 3.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-06 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 2.04D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-15 1.08D-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 0.000801881 -0.000353409 0.000412143 2 6 0.000278012 0.000041546 -0.000078274 3 6 -0.000058962 0.000296522 -0.000487985 4 6 -0.000056065 0.000001193 0.000331130 5 6 -0.000123353 0.000544711 -0.000132917 6 6 -0.000822124 -0.000604206 -0.000159630 7 1 0.000079723 -0.000081562 0.000044416 8 1 0.000003111 -0.000015797 -0.000023880 9 1 0.000031698 0.000114597 -0.000218385 10 1 -0.000111332 -0.000127070 0.000215844 11 1 -0.000075190 -0.000021159 -0.000042123 12 1 0.000087928 -0.000018266 0.000056218 13 1 -0.000016735 0.000081918 -0.000145028 14 1 -0.000079621 0.000093447 0.000037179 15 1 -0.000009023 -0.000051027 0.000142559 16 1 0.000070050 0.000098561 0.000048733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822124 RMS 0.000254854 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 = 0.000000212 at pt 13 Maximum DWI gradient std dev = 0.100999005 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 = 0.28927 NET REACTION COORDINATE UP TO THIS POINT = 11.61557 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038047 1.049344 -0.158349 2 6 0 1.412572 0.064224 0.449343 3 6 0 0.781622 -1.107611 -0.264324 4 6 0 -0.794776 -1.128774 -0.198403 5 6 0 -1.395640 0.099290 0.443246 6 6 0 -2.041011 1.044002 -0.206001 7 1 0 2.470650 1.867772 0.384992 8 1 0 1.327892 0.069696 1.521950 9 1 0 -1.266480 0.183594 1.508148 10 1 0 -2.188738 1.002774 -1.269911 11 1 0 -2.444613 1.901696 0.297610 12 1 0 2.139059 1.081217 -1.227674 13 1 0 1.162571 -2.030908 0.159972 14 1 0 1.084609 -1.084820 -1.304201 15 1 0 -1.181281 -1.228645 -1.205609 16 1 0 -1.113365 -2.006179 0.354694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315663 0.000000 3 C 2.498457 1.510170 0.000000 4 C 3.573610 2.591371 1.577918 0.000000 5 C 3.613133 2.808438 2.587999 1.510262 0.000000 6 C 4.079340 3.649202 3.549662 2.504818 1.315487 7 H 1.073400 2.091997 3.482431 4.470195 4.251955 8 H 2.070612 1.075958 2.207993 2.983565 2.929523 9 H 3.800873 2.883164 3.000598 2.203889 1.076014 10 H 4.370749 4.099529 3.779943 2.763106 2.092891 11 H 4.585700 4.275184 4.447504 3.485934 2.090507 12 H 1.074558 2.091517 2.749844 3.814557 4.031160 13 H 3.218034 2.129745 1.085185 2.184831 3.341022 14 H 2.603205 2.121975 1.083358 2.181011 3.256888 15 H 4.080449 3.337431 2.180288 1.083432 2.127929 16 H 4.419371 3.267398 2.186684 1.085014 2.126151 6 7 8 9 10 6 C 0.000000 7 H 4.624171 0.000000 8 H 3.909551 2.414880 0.000000 9 H 2.068456 4.250185 2.596907 0.000000 10 H 1.074907 5.019643 4.586044 3.039609 0.000000 11 H 1.073386 4.916157 4.368870 2.409414 1.825007 12 H 4.303276 1.824640 3.039999 4.459612 4.328713 13 H 4.455552 4.118423 2.508954 3.552728 4.741209 14 H 3.937946 3.673184 3.062551 3.878891 3.882528 15 H 2.627409 5.045236 3.926985 3.060417 2.449150 16 H 3.237052 5.277649 3.410495 2.479718 3.584629 11 12 13 14 15 11 H 0.000000 12 H 4.899972 0.000000 13 H 5.338173 3.544632 0.000000 14 H 4.892901 2.410277 1.744982 0.000000 15 H 3.695228 4.044824 2.828794 2.272589 0.000000 16 H 4.128797 4.755435 2.284384 2.903777 1.744625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3186845 2.4029641 1.8768936 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8879680565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000060 -0.000152 0.000050 Rot= 1.000000 0.000094 -0.000221 -0.000061 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682859870 A.U. after 10 cycles NFock= 10 Conv=0.61D-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= 4.07D-02 3.84D-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= 1.01D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-06 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-08 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 2.00D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000703959 -0.000240388 0.000504132 2 6 0.000303289 -0.000133677 -0.000047632 3 6 -0.000086719 0.000298768 -0.000691259 4 6 -0.000083997 -0.000129489 0.000504324 5 6 -0.000059813 0.000570938 -0.000126523 6 6 -0.000751124 -0.000574668 -0.000309806 7 1 0.000068091 -0.000099126 0.000047901 8 1 0.000019421 -0.000058934 -0.000020444 9 1 0.000037380 0.000125528 -0.000247293 10 1 -0.000104350 -0.000133327 0.000225602 11 1 -0.000058315 -0.000019436 -0.000075004 12 1 0.000063362 0.000017327 0.000054633 13 1 -0.000046745 0.000150879 -0.000226718 14 1 -0.000132006 0.000126553 0.000107609 15 1 0.000007715 -0.000074914 0.000255230 16 1 0.000119852 0.000173965 0.000045247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751124 RMS 0.000271678 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 = 0.000000325 at pt 11 Maximum DWI gradient std dev = 0.131736993 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 = 0.28900 NET REACTION COORDINATE UP TO THIS POINT = 11.90457 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050215 1.046165 -0.149035 2 6 0 1.417754 0.059815 0.449509 3 6 0 0.778730 -1.099590 -0.277286 4 6 0 -0.795649 -1.129359 -0.186297 5 6 0 -1.393987 0.107187 0.441417 6 6 0 -2.055916 1.036650 -0.213011 7 1 0 2.490569 1.855435 0.401773 8 1 0 1.335075 0.054028 1.522336 9 1 0 -1.248843 0.210931 1.502486 10 1 0 -2.220940 0.976690 -1.273479 11 1 0 -2.456820 1.900044 0.283017 12 1 0 2.149636 1.087989 -1.218180 13 1 0 1.169747 -2.030381 0.121277 14 1 0 1.065005 -1.053471 -1.321258 15 1 0 -1.197045 -1.252564 -1.185229 16 1 0 -1.100043 -1.997178 0.389783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315731 0.000000 3 C 2.497476 1.510232 0.000000 4 C 3.582351 2.591822 1.577287 0.000000 5 C 3.618403 2.812151 2.587188 1.510324 0.000000 6 C 4.106640 3.668722 3.550052 2.506109 1.315419 7 H 1.073415 2.092239 3.481908 4.478175 4.260014 8 H 2.071049 1.076024 2.208845 2.976545 2.935811 9 H 3.782714 2.870947 2.999351 2.203122 1.075962 10 H 4.417235 4.129097 3.781714 2.765658 2.093026 11 H 4.607510 4.292609 4.447530 3.486693 2.090225 12 H 1.074572 2.091406 2.747756 3.828331 4.034043 13 H 3.211452 2.130296 1.085412 2.183855 3.353270 14 H 2.598695 2.121191 1.083493 2.180809 3.240492 15 H 4.111271 3.351400 2.179781 1.083588 2.129246 16 H 4.413206 3.251782 2.186421 1.085188 2.125422 6 7 8 9 10 6 C 0.000000 7 H 4.660353 0.000000 8 H 3.933928 2.415760 0.000000 9 H 2.067875 4.230741 2.588753 0.000000 10 H 1.074905 5.077103 4.616614 3.039299 0.000000 11 H 1.073413 4.949016 4.395697 2.408198 1.825075 12 H 4.324311 1.824680 3.040233 4.440824 4.372343 13 H 4.463555 4.113734 2.516955 3.575024 4.741791 14 H 3.916243 3.669169 3.063580 3.863435 3.862806 15 H 2.631230 5.077079 3.930613 3.060769 2.454735 16 H 3.237462 5.266428 3.379337 2.477093 3.587024 11 12 13 14 15 11 H 0.000000 12 H 4.912481 0.000000 13 H 5.350363 3.532500 0.000000 14 H 4.868285 2.402686 1.745345 0.000000 15 H 3.698880 4.084060 2.813123 2.274865 0.000000 16 H 4.128023 4.760695 2.285858 2.916449 1.744855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3514573 2.3836583 1.8688262 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7706380535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000073 -0.000093 0.000051 Rot= 1.000000 0.000067 -0.000265 -0.000075 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683067405 A.U. after 10 cycles NFock= 10 Conv=0.83D-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= 4.06D-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= 1.01D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-06 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 1.96D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000627547 -0.000155816 0.000614404 2 6 0.000352709 -0.000308058 -0.000020465 3 6 -0.000133365 0.000328402 -0.000923423 4 6 -0.000104524 -0.000250643 0.000714388 5 6 0.000016935 0.000605593 -0.000126056 6 6 -0.000728053 -0.000556474 -0.000475465 7 1 0.000063342 -0.000115127 0.000054318 8 1 0.000041904 -0.000103101 -0.000045605 9 1 0.000050507 0.000140529 -0.000257406 10 1 -0.000108782 -0.000143150 0.000212941 11 1 -0.000042776 -0.000022279 -0.000111067 12 1 0.000036033 0.000050339 0.000086770 13 1 -0.000076801 0.000218494 -0.000311562 14 1 -0.000186996 0.000163373 0.000174946 15 1 0.000021557 -0.000099961 0.000366064 16 1 0.000170763 0.000247876 0.000047218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923423 RMS 0.000314035 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 = 0.000000482 at pt 11 Maximum DWI gradient std dev = 0.140757846 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 = 0.28962 NET REACTION COORDINATE UP TO THIS POINT = 12.19419 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058999 1.044141 -0.139276 2 6 0 1.423140 0.054088 0.449666 3 6 0 0.775240 -1.091552 -0.291069 4 6 0 -0.796289 -1.130669 -0.172729 5 6 0 -1.391875 0.115015 0.439467 6 6 0 -2.067703 1.030003 -0.220986 7 1 0 2.507345 1.843542 0.419451 8 1 0 1.345546 0.034224 1.522793 9 1 0 -1.232093 0.238481 1.496245 10 1 0 -2.248437 0.951181 -1.277638 11 1 0 -2.465171 1.899929 0.266368 12 1 0 2.153449 1.098771 -1.208322 13 1 0 1.176559 -2.029906 0.078988 14 1 0 1.042814 -1.019951 -1.338656 15 1 0 -1.213388 -1.279171 -1.161862 16 1 0 -1.084630 -1.987452 0.427835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315817 0.000000 3 C 2.496450 1.510283 0.000000 4 C 3.589372 2.591697 1.576464 0.000000 5 C 3.620325 2.815693 2.585706 1.510376 0.000000 6 C 4.127536 3.686214 3.547990 2.507454 1.315350 7 H 1.073420 2.092500 3.481351 4.484485 4.265222 8 H 2.071575 1.076112 2.209687 2.969718 2.945097 9 H 3.762354 2.859998 2.998811 2.202265 1.075897 10 H 4.456290 4.155579 3.780040 2.768331 2.093160 11 H 4.622233 4.308096 4.445217 3.487477 2.089939 12 H 1.074599 2.091324 2.745602 3.839767 4.031415 13 H 3.205636 2.131018 1.085591 2.182686 3.365633 14 H 2.594536 2.120449 1.083587 2.180354 3.221425 15 H 4.141495 3.365395 2.179019 1.083701 2.130696 16 H 4.403928 3.233772 2.185996 1.085309 2.124830 6 7 8 9 10 6 C 0.000000 7 H 4.690743 0.000000 8 H 3.960128 2.416769 0.000000 9 H 2.067277 4.209406 2.585855 0.000000 10 H 1.074891 5.127756 4.647573 3.038967 0.000000 11 H 1.073436 4.975191 4.425045 2.406967 1.825116 12 H 4.335630 1.824711 3.040553 4.417768 4.404906 13 H 4.469705 4.109805 2.524631 3.599417 4.738978 14 H 3.889321 3.665430 3.064445 3.846494 3.836850 15 H 2.635789 5.108399 3.934529 3.060907 2.461544 16 H 3.239203 5.251559 3.345424 2.473464 3.591469 11 12 13 14 15 11 H 0.000000 12 H 4.914084 0.000000 13 H 5.361055 3.521377 0.000000 14 H 4.838157 2.395721 1.745741 0.000000 15 H 3.703171 4.122179 2.795561 2.277916 0.000000 16 H 4.128401 4.763081 2.288334 2.929602 1.745102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3785524 2.3690225 1.8630567 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6930650695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000080 -0.000037 0.000054 Rot= 1.000000 0.000043 -0.000286 -0.000083 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683319118 A.U. after 10 cycles NFock= 10 Conv=0.74D-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= 4.06D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-06 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-15 9.83D-09. 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 0.000564687 -0.000106246 0.000738363 2 6 0.000424141 -0.000464690 -0.000008567 3 6 -0.000200265 0.000396366 -0.001149771 4 6 -0.000108195 -0.000334640 0.000945423 5 6 0.000086083 0.000659157 -0.000137534 6 6 -0.000729633 -0.000566930 -0.000635375 7 1 0.000064596 -0.000128244 0.000066029 8 1 0.000068200 -0.000144090 -0.000078410 9 1 0.000065475 0.000160208 -0.000255679 10 1 -0.000118436 -0.000157825 0.000189596 11 1 -0.000030982 -0.000025232 -0.000144106 12 1 0.000007967 0.000078949 0.000130318 13 1 -0.000096028 0.000261981 -0.000381935 14 1 -0.000232279 0.000199499 0.000212031 15 1 0.000024391 -0.000125341 0.000445184 16 1 0.000210278 0.000297079 0.000064434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149771 RMS 0.000368335 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 = 0.000000552 at pt 13 Maximum DWI gradient std dev = 0.129133570 at pt 26 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 = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 12.48433 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065575 1.042810 -0.129359 2 6 0 1.428652 0.047511 0.449701 3 6 0 0.771245 -1.083503 -0.305091 4 6 0 -0.796602 -1.132245 -0.158398 5 6 0 -1.389555 0.122642 0.437448 6 6 0 -2.077420 1.023779 -0.229472 7 1 0 2.522037 1.831891 0.437408 8 1 0 1.358118 0.011836 1.522998 9 1 0 -1.216246 0.265717 1.489546 10 1 0 -2.272560 0.926272 -1.281982 11 1 0 -2.471128 1.900615 0.248498 12 1 0 2.152891 1.112045 -1.198187 13 1 0 1.182454 -2.029056 0.034988 14 1 0 1.018981 -0.985504 -1.355481 15 1 0 -1.229440 -1.306764 -1.136550 16 1 0 -1.067672 -1.977025 0.466860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315904 0.000000 3 C 2.495471 1.510326 0.000000 4 C 3.594963 2.591016 1.575449 0.000000 5 C 3.620208 2.819235 2.583642 1.510419 0.000000 6 C 4.144248 3.702285 3.544185 2.508782 1.315291 7 H 1.073421 2.092763 3.480819 4.489371 4.268734 8 H 2.072121 1.076203 2.210451 2.962909 2.956417 9 H 3.740999 2.850329 2.998539 2.201390 1.075834 10 H 4.490159 4.179703 3.776011 2.770989 2.093312 11 H 4.632525 4.322356 4.441217 3.488243 2.089663 12 H 1.074622 2.091242 2.743538 3.849352 4.025314 13 H 3.200512 2.131837 1.085734 2.181360 3.377426 14 H 2.590905 2.119819 1.083650 2.179652 3.200567 15 H 4.170379 3.378714 2.178053 1.083784 2.132208 16 H 4.392279 3.214136 2.185384 1.085394 2.124400 6 7 8 9 10 6 C 0.000000 7 H 4.717286 0.000000 8 H 3.987242 2.417812 0.000000 9 H 2.066714 4.187441 2.587068 0.000000 10 H 1.074878 5.173452 4.678239 3.038668 0.000000 11 H 1.073454 4.997211 4.455891 2.405790 1.825142 12 H 4.340707 1.824725 3.040884 4.392183 4.430141 13 H 4.473983 4.106500 2.531852 3.624291 4.733444 14 H 3.859121 3.662150 3.065182 3.828312 3.807168 15 H 2.640699 5.138296 3.937939 3.060924 2.468947 16 H 3.241805 5.233997 3.309902 2.469383 3.597129 11 12 13 14 15 11 H 0.000000 12 H 4.908798 0.000000 13 H 5.369969 3.511266 0.000000 14 H 4.804508 2.389604 1.746175 0.000000 15 H 3.707753 4.158679 2.776948 2.281784 0.000000 16 H 4.129584 4.763063 2.291786 2.942475 1.745378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4021956 2.3574215 1.8588764 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6441580499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000084 0.000009 0.000059 Rot= 1.000000 0.000026 -0.000294 -0.000087 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683620424 A.U. after 10 cycles NFock= 10 Conv=0.52D-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= 4.06D-02 3.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-06 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 1.86D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515570 -0.000078735 0.000866064 2 6 0.000506069 -0.000608703 -0.000012109 3 6 -0.000282083 0.000490765 -0.001355133 4 6 -0.000094972 -0.000382756 0.001178003 5 6 0.000140817 0.000724776 -0.000156522 6 6 -0.000742957 -0.000604036 -0.000783010 7 1 0.000069060 -0.000140571 0.000080532 8 1 0.000094837 -0.000181985 -0.000106942 9 1 0.000078834 0.000182095 -0.000253052 10 1 -0.000128821 -0.000175929 0.000167928 11 1 -0.000023223 -0.000027276 -0.000173586 12 1 -0.000018015 0.000104502 0.000170229 13 1 -0.000107837 0.000286845 -0.000437535 14 1 -0.000268049 0.000232697 0.000226196 15 1 0.000020632 -0.000148405 0.000498689 16 1 0.000240137 0.000326717 0.000090248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355133 RMS 0.000425490 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 = 0.000000446 at pt 11 Maximum DWI gradient std dev = 0.113196187 at pt 12 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 12.77470 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070758 1.041866 -0.119387 2 6 0 1.434288 0.040346 0.449542 3 6 0 0.766810 -1.075401 -0.319080 4 6 0 -0.796563 -1.133804 -0.143666 5 6 0 -1.387173 0.130064 0.435389 6 6 0 -2.085831 1.017742 -0.238236 7 1 0 2.535454 1.820265 0.455404 8 1 0 1.372138 -0.012278 1.522751 9 1 0 -1.201189 0.292552 1.482434 10 1 0 -2.294367 0.901744 -1.286285 11 1 0 -2.475704 1.901631 0.229814 12 1 0 2.149505 1.126929 -1.187753 13 1 0 1.187189 -2.027604 -0.009755 14 1 0 0.994033 -0.950737 -1.371328 15 1 0 -1.244815 -1.334426 -1.109873 16 1 0 -1.049505 -1.965891 0.505857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315985 0.000000 3 C 2.494590 1.510364 0.000000 4 C 3.599397 2.589830 1.574266 0.000000 5 C 3.618901 2.822922 2.581087 1.510459 0.000000 6 C 4.158358 3.717469 3.539115 2.510041 1.315243 7 H 1.073421 2.093015 3.480346 4.493077 4.271321 8 H 2.072657 1.076295 2.211107 2.956016 2.969245 9 H 3.719266 2.841868 2.998294 2.200548 1.075776 10 H 4.520576 4.202139 3.770330 2.773527 2.093478 11 H 4.640200 4.335977 4.435978 3.488964 2.089405 12 H 1.074637 2.091156 2.741659 3.857505 4.017016 13 H 3.195991 2.132705 1.085860 2.179927 3.388366 14 H 2.587888 2.119349 1.083697 2.178738 3.178443 15 H 4.197720 3.391071 2.176943 1.083852 2.133736 16 H 4.378764 3.193335 2.184603 1.085463 2.124151 6 7 8 9 10 6 C 0.000000 7 H 4.741461 0.000000 8 H 4.014918 2.418832 0.000000 9 H 2.066203 4.165477 2.591633 0.000000 10 H 1.074872 5.215778 4.708437 3.038413 0.000000 11 H 1.073468 5.016893 4.487831 2.404700 1.825162 12 H 4.341840 1.824730 3.041205 4.365001 4.450665 13 H 4.476493 4.103692 2.538567 3.648849 4.725657 14 H 3.826796 3.659424 3.065839 3.809032 3.775247 15 H 2.645705 5.166488 3.940460 3.060884 2.476517 16 H 3.244952 5.214351 3.273383 2.465213 3.603441 11 12 13 14 15 11 H 0.000000 12 H 4.899206 0.000000 13 H 5.377087 3.502115 0.000000 14 H 4.768515 2.384431 1.746663 0.000000 15 H 3.712401 4.193536 2.757788 2.286485 0.000000 16 H 4.131341 4.761041 2.296184 2.954727 1.745702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4240525 2.3477011 1.8557652 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6153607225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000087 0.000044 0.000064 Rot= 1.000000 0.000013 -0.000295 -0.000088 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.683970684 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4698845. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 4.16D-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= 1.02D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-06 5.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479477 -0.000064339 0.000988194 2 6 0.000590838 -0.000743135 -0.000028421 3 6 -0.000372136 0.000596684 -0.001531651 4 6 -0.000067973 -0.000401216 0.001396188 5 6 0.000181257 0.000792119 -0.000177608 6 6 -0.000763468 -0.000658944 -0.000915615 7 1 0.000074866 -0.000153164 0.000094959 8 1 0.000120177 -0.000216791 -0.000131197 9 1 0.000089495 0.000203502 -0.000253100 10 1 -0.000138162 -0.000195293 0.000151548 11 1 -0.000018799 -0.000029400 -0.000200201 12 1 -0.000040930 0.000127457 0.000204748 13 1 -0.000117162 0.000302158 -0.000481243 14 1 -0.000296756 0.000261635 0.000229714 15 1 0.000015336 -0.000166937 0.000536843 16 1 0.000263940 0.000345663 0.000116842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531651 RMS 0.000480711 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 = 0.000000484 at pt 23 Maximum DWI gradient std dev = 0.098913854 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 13.06515 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075059 1.041124 -0.109387 2 6 0 1.440068 0.032739 0.449140 3 6 0 0.761978 -1.067211 -0.332909 4 6 0 -0.796173 -1.135177 -0.128721 5 6 0 -1.384810 0.137314 0.433308 6 6 0 -2.093428 1.011723 -0.247159 7 1 0 2.548124 1.808496 0.473352 8 1 0 1.387262 -0.037668 1.521924 9 1 0 -1.186811 0.319035 1.474922 10 1 0 -2.314568 0.877366 -1.290421 11 1 0 -2.479537 1.902692 0.210501 12 1 0 2.144213 1.142936 -1.176962 13 1 0 1.190661 -2.025435 -0.054724 14 1 0 0.968281 -0.915961 -1.386023 15 1 0 -1.259348 -1.361649 -1.082161 16 1 0 -1.030349 -1.954048 0.544313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316057 0.000000 3 C 2.493837 1.510396 0.000000 4 C 3.602864 2.588189 1.572941 0.000000 5 C 3.616916 2.826857 2.578113 1.510498 0.000000 6 C 4.170867 3.732135 3.533081 2.511191 1.315206 7 H 1.073421 2.093248 3.479952 4.495778 4.273455 8 H 2.073169 1.076388 2.211638 2.948990 2.983301 9 H 3.697464 2.834552 2.997950 2.199773 1.075725 10 H 4.548680 4.223358 3.763422 2.775860 2.093650 11 H 4.646394 4.349365 4.429790 3.489618 2.089170 12 H 1.074647 2.091068 2.740028 3.864515 4.007274 13 H 3.192010 2.133579 1.085978 2.178427 3.398339 14 H 2.585526 2.119065 1.083738 2.177650 3.155375 15 H 4.223492 3.402359 2.175737 1.083913 2.135247 16 H 4.363707 3.171646 2.183674 1.085525 2.124090 6 7 8 9 10 6 C 0.000000 7 H 4.764240 0.000000 8 H 4.043029 2.419798 0.000000 9 H 2.065753 4.143835 2.599096 0.000000 10 H 1.074872 5.255822 4.738155 3.038205 0.000000 11 H 1.073480 5.035408 4.520726 2.403720 1.825178 12 H 4.340432 1.824733 3.041510 4.336706 4.468124 13 H 4.477343 4.101291 2.544737 3.672700 4.715913 14 H 3.793025 3.657300 3.066447 3.788752 3.741960 15 H 2.650625 5.192907 3.941919 3.060822 2.483959 16 H 3.248440 5.192999 3.236213 2.461182 3.610038 11 12 13 14 15 11 H 0.000000 12 H 4.886854 0.000000 13 H 5.382460 3.493888 0.000000 14 H 4.730872 2.380248 1.747210 0.000000 15 H 3.716956 4.226839 2.738391 2.292008 0.000000 16 H 4.133524 4.757304 2.301484 2.966200 1.746080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4452275 2.3391308 1.8533840 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6010500534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000090 0.000073 0.000070 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684365958 A.U. after 10 cycles NFock= 10 Conv=0.73D-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= 4.06D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-06 5.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 1.76D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454604 -0.000058942 0.001098560 2 6 0.000674252 -0.000867004 -0.000055417 3 6 -0.000464305 0.000703303 -0.001674156 4 6 -0.000030809 -0.000394408 0.001589103 5 6 0.000208556 0.000854741 -0.000197427 6 6 -0.000788998 -0.000724406 -0.001030615 7 1 0.000081014 -0.000166021 0.000107607 8 1 0.000143549 -0.000248022 -0.000153296 9 1 0.000097191 0.000222670 -0.000255697 10 1 -0.000145775 -0.000214266 0.000140319 11 1 -0.000017088 -0.000032446 -0.000224142 12 1 -0.000060630 0.000147623 0.000235297 13 1 -0.000126488 0.000312836 -0.000514369 14 1 -0.000319458 0.000285271 0.000229633 15 1 0.000011123 -0.000179675 0.000564907 16 1 0.000283262 0.000358746 0.000139694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674156 RMS 0.000530982 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 = 0.000000509 at pt 23 Maximum DWI gradient std dev = 0.087800508 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 13.35563 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078800 1.040471 -0.099362 2 6 0 1.446015 0.024772 0.448459 3 6 0 0.756788 -1.058912 -0.346507 4 6 0 -0.795445 -1.136254 -0.113675 5 6 0 -1.382515 0.144429 0.431221 6 6 0 -2.100534 1.005609 -0.256178 7 1 0 2.560389 1.796464 0.491218 8 1 0 1.403306 -0.064085 1.520419 9 1 0 -1.173028 0.345241 1.467016 10 1 0 -2.333627 0.852952 -1.294313 11 1 0 -2.483044 1.903615 0.190648 12 1 0 2.137576 1.159794 -1.165752 13 1 0 1.192833 -2.022498 -0.099597 14 1 0 0.941944 -0.881365 -1.399486 15 1 0 -1.272976 -1.388122 -1.053634 16 1 0 -1.010371 -1.941501 0.581939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316119 0.000000 3 C 2.493232 1.510422 0.000000 4 C 3.605499 2.586139 1.571502 0.000000 5 C 3.614569 2.831112 2.574783 1.510534 0.000000 6 C 4.182420 3.746540 3.526286 2.512198 1.315180 7 H 1.073423 2.093454 3.479645 4.497594 4.275431 8 H 2.073650 1.076484 2.212030 2.941822 2.998438 9 H 3.675768 2.828347 2.997449 2.199086 1.075677 10 H 4.575214 4.243681 3.755559 2.777922 2.093821 11 H 4.651832 4.362800 4.422851 3.490187 2.088965 12 H 1.074654 2.090983 2.738685 3.870570 3.996540 13 H 3.188529 2.134427 1.086093 2.176896 3.407310 14 H 2.583837 2.118978 1.083776 2.176419 3.131590 15 H 4.247717 3.412545 2.174476 1.083972 2.136705 16 H 4.347333 3.149266 2.182619 1.085585 2.124220 6 7 8 9 10 6 C 0.000000 7 H 4.786257 0.000000 8 H 4.071540 2.420689 0.000000 9 H 2.065369 4.122697 2.609195 0.000000 10 H 1.074877 5.294311 4.767425 3.038042 0.000000 11 H 1.073491 5.053518 4.554542 2.402871 1.825192 12 H 4.337358 1.824738 3.041800 4.307559 4.483563 13 H 4.476630 4.099236 2.550320 3.695641 4.704411 14 H 3.758257 3.655802 3.067025 3.767559 3.707868 15 H 2.655322 5.217551 3.942246 3.060754 2.491048 16 H 3.252130 5.170197 3.198636 2.457439 3.616669 11 12 13 14 15 11 H 0.000000 12 H 4.872701 0.000000 13 H 5.386156 3.486575 0.000000 14 H 4.692034 2.377077 1.747810 0.000000 15 H 3.721295 4.258674 2.718976 2.298323 0.000000 16 H 4.136036 4.752055 2.307631 2.976822 1.746508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4664589 2.3312409 1.8515057 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5974371762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000092 0.000096 0.000076 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684800370 A.U. after 10 cycles NFock= 10 Conv=0.84D-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= 4.05D-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= 1.02D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-06 5.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.78D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439001 -0.000060372 0.001193210 2 6 0.000753695 -0.000977954 -0.000091131 3 6 -0.000553052 0.000803189 -0.001779421 4 6 0.000012822 -0.000365657 0.001749627 5 6 0.000223748 0.000909449 -0.000214126 6 6 -0.000818003 -0.000795138 -0.001125613 7 1 0.000086922 -0.000178725 0.000117547 8 1 0.000164587 -0.000275027 -0.000174753 9 1 0.000101875 0.000238585 -0.000259938 10 1 -0.000151366 -0.000231718 0.000133383 11 1 -0.000017683 -0.000036780 -0.000245203 12 1 -0.000077133 0.000164641 0.000263091 13 1 -0.000136563 0.000320823 -0.000537141 14 1 -0.000336165 0.000302814 0.000229022 15 1 0.000009001 -0.000186057 0.000584817 16 1 0.000298314 0.000367927 0.000156629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779421 RMS 0.000574264 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 = 0.000000522 at pt 23 Maximum DWI gradient std dev = 0.079297775 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 13.64612 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082191 1.039836 -0.089306 2 6 0 1.452154 0.016493 0.447472 3 6 0 0.751277 -1.050494 -0.359828 4 6 0 -0.794399 -1.136960 -0.098603 5 6 0 -1.380322 0.151448 0.429138 6 6 0 -2.107370 0.999317 -0.265251 7 1 0 2.572482 1.784083 0.508988 8 1 0 1.420175 -0.091383 1.518160 9 1 0 -1.159784 0.371242 1.458718 10 1 0 -2.351859 0.828356 -1.297907 11 1 0 -2.486518 1.904272 0.170302 12 1 0 2.129949 1.177339 -1.154061 13 1 0 1.193699 -2.018784 -0.144143 14 1 0 0.915208 -0.847083 -1.411684 15 1 0 -1.285677 -1.413632 -1.024464 16 1 0 -0.989721 -1.928266 0.618550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316171 0.000000 3 C 2.492788 1.510438 0.000000 4 C 3.607394 2.583729 1.569978 0.000000 5 C 3.612065 2.835748 2.571156 1.510566 0.000000 6 C 4.193449 3.760868 3.518883 2.513035 1.315164 7 H 1.073427 2.093631 3.479433 4.498616 4.277444 8 H 2.074095 1.076584 2.212274 2.934534 3.014585 9 H 3.654285 2.823240 2.996764 2.198505 1.075631 10 H 4.600678 4.263330 3.746935 2.779655 2.093985 11 H 4.657010 4.376490 4.415314 3.490654 2.088793 12 H 1.074659 2.090904 2.737660 3.875795 3.985094 13 H 3.185526 2.135219 1.086205 2.175367 3.415280 14 H 2.582827 2.119089 1.083813 2.175078 3.107273 15 H 4.270428 3.421633 2.173198 1.084030 2.138081 16 H 4.329819 3.126357 2.181463 1.085644 2.124537 6 7 8 9 10 6 C 0.000000 7 H 4.807943 0.000000 8 H 4.100458 2.421490 0.000000 9 H 2.065059 4.102184 2.621782 0.000000 10 H 1.074887 5.331737 4.796290 3.037924 0.000000 11 H 1.073500 5.071748 4.589293 2.402170 1.825204 12 H 4.333191 1.824748 3.042072 4.277704 4.497675 13 H 4.474445 4.097489 2.555272 3.717562 4.691306 14 H 3.722832 3.654938 3.067582 3.745546 3.673386 15 H 2.659682 5.240443 3.941435 3.060689 2.497604 16 H 3.255916 5.146146 3.160860 2.454086 3.623147 11 12 13 14 15 11 H 0.000000 12 H 4.857380 0.000000 13 H 5.388250 3.480187 0.000000 14 H 4.652351 2.374921 1.748456 0.000000 15 H 3.725315 4.289106 2.699718 2.305387 0.000000 16 H 4.138801 4.745448 2.314566 2.986563 1.746978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4882640 2.3237124 1.8499666 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6017324329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000095 0.000115 0.000081 Rot= 1.000000 -0.000013 -0.000286 -0.000089 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685266833 A.U. after 10 cycles NFock= 10 Conv=0.90D-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=4698836. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 8.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-06 5.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 1.10D-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 0.000430839 -0.000067074 0.001269521 2 6 0.000827292 -0.001073537 -0.000133384 3 6 -0.000633412 0.000890958 -0.001845860 4 6 0.000059403 -0.000318084 0.001873178 5 6 0.000227771 0.000954895 -0.000226909 6 6 -0.000849273 -0.000866909 -0.001198651 7 1 0.000092166 -0.000190787 0.000124237 8 1 0.000183006 -0.000297166 -0.000196326 9 1 0.000103601 0.000250677 -0.000264960 10 1 -0.000154802 -0.000246833 0.000130008 11 1 -0.000020280 -0.000042491 -0.000263025 12 1 -0.000090478 0.000178124 0.000288849 13 1 -0.000147268 0.000326637 -0.000549495 14 1 -0.000346510 0.000313782 0.000228936 15 1 0.000009175 -0.000186016 0.000597077 16 1 0.000308770 0.000373826 0.000166805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873178 RMS 0.000609189 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 = 0.073225409 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 13.93662 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085378 1.039169 -0.079212 2 6 0 1.458511 0.007936 0.446161 3 6 0 0.745487 -1.041960 -0.372835 4 6 0 -0.793057 -1.137235 -0.083562 5 6 0 -1.378254 0.158408 0.427064 6 6 0 -2.114099 0.992790 -0.274350 7 1 0 2.584564 1.771291 0.526649 8 1 0 1.437827 -0.119471 1.515081 9 1 0 -1.147039 0.397104 1.450026 10 1 0 -2.369491 0.803463 -1.301161 11 1 0 -2.490180 1.904568 0.149495 12 1 0 2.121567 1.195466 -1.141833 13 1 0 1.193273 -2.014310 -0.188169 14 1 0 0.888243 -0.813230 -1.422611 15 1 0 -1.297454 -1.438022 -0.994797 16 1 0 -0.968540 -1.914363 0.654021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316214 0.000000 3 C 2.492513 1.510443 0.000000 4 C 3.608620 2.581004 1.568399 0.000000 5 C 3.609543 2.840817 2.567294 1.510591 0.000000 6 C 4.204264 3.775264 3.511003 2.513675 1.315159 7 H 1.073432 2.093775 3.479318 4.498912 4.279630 8 H 2.074497 1.076686 2.212363 2.927175 3.031717 9 H 3.633089 2.819236 2.995894 2.198043 1.075586 10 H 4.625427 4.282476 3.737708 2.781007 2.094137 11 H 4.662291 4.390602 4.407312 3.491004 2.088660 12 H 1.074664 2.090836 2.736974 3.880266 3.973119 13 H 3.182994 2.135932 1.086314 2.173870 3.422275 14 H 2.582486 2.119393 1.083847 2.173660 3.082594 15 H 4.291658 3.429650 2.171937 1.084084 2.139348 16 H 4.311311 3.103066 2.180232 1.085703 2.125031 6 7 8 9 10 6 C 0.000000 7 H 4.829606 0.000000 8 H 4.129815 2.422186 0.000000 9 H 2.064829 4.082386 2.636781 0.000000 10 H 1.074900 5.368448 4.824801 3.037852 0.000000 11 H 1.073509 5.090485 4.625020 2.401636 1.825213 12 H 4.328333 1.824766 3.042327 4.247222 4.510948 13 H 4.470882 4.096026 2.559548 3.738404 4.676738 14 H 3.687041 3.654705 3.068123 3.722811 3.638856 15 H 2.663607 5.261611 3.939522 3.060633 2.503473 16 H 3.259711 5.121018 3.123087 2.451197 3.629322 11 12 13 14 15 11 H 0.000000 12 H 4.841339 0.000000 13 H 5.388827 3.474747 0.000000 14 H 4.612124 2.373771 1.749137 0.000000 15 H 3.728929 4.318169 2.680761 2.313150 0.000000 16 H 4.141760 4.737604 2.322221 2.995419 1.747480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5110271 2.3163137 1.8486385 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6116734519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000098 0.000129 0.000086 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685757535 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= 4.03D-02 4.87D-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= 1.03D-03 8.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-06 5.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-15 1.10D-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 0.000428367 -0.000077743 0.001325783 2 6 0.000893613 -0.001151695 -0.000179662 3 6 -0.000700998 0.000962575 -0.001873339 4 6 0.000105714 -0.000254994 0.001957105 5 6 0.000221599 0.000990748 -0.000235774 6 6 -0.000881830 -0.000936044 -0.001248281 7 1 0.000096406 -0.000201710 0.000127368 8 1 0.000198563 -0.000313879 -0.000218274 9 1 0.000102502 0.000258645 -0.000270118 10 1 -0.000156072 -0.000258971 0.000129641 11 1 -0.000024615 -0.000049493 -0.000277208 12 1 -0.000100703 0.000187708 0.000312905 13 1 -0.000158093 0.000330182 -0.000551483 14 1 -0.000350128 0.000318019 0.000229462 15 1 0.000011463 -0.000179884 0.000601709 16 1 0.000314213 0.000376535 0.000170167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957105 RMS 0.000634899 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 = 0.000000523 at pt 23 Maximum DWI gradient std dev = 0.068928330 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.22712 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088466 1.038435 -0.069071 2 6 0 1.465114 -0.000879 0.444508 3 6 0 0.739463 -1.033320 -0.385497 4 6 0 -0.791443 -1.137033 -0.068604 5 6 0 -1.376330 0.165348 0.425003 6 6 0 -2.120854 0.985981 -0.283447 7 1 0 2.596755 1.758041 0.544184 8 1 0 1.456254 -0.148286 1.511124 9 1 0 -1.134767 0.422887 1.440930 10 1 0 -2.386701 0.778183 -1.304031 11 1 0 -2.494215 1.904426 0.128255 12 1 0 2.112587 1.214104 -1.129009 13 1 0 1.191585 -2.009116 -0.231506 14 1 0 0.861222 -0.779908 -1.432277 15 1 0 -1.308323 -1.461168 -0.964776 16 1 0 -0.946975 -1.899818 0.688260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316247 0.000000 3 C 2.492410 1.510435 0.000000 4 C 3.609230 2.578019 1.566796 0.000000 5 C 3.607104 2.846369 2.563259 1.510609 0.000000 6 C 4.215101 3.789852 3.502771 2.514097 1.315164 7 H 1.073439 2.093883 3.479301 4.498539 4.282088 8 H 2.074853 1.076790 2.212294 2.919812 3.049845 9 H 3.612233 2.816348 2.994848 2.197707 1.075540 10 H 4.649728 4.301256 3.728022 2.781938 2.094272 11 H 4.667959 4.405280 4.398973 3.491226 2.088569 12 H 1.074668 2.090780 2.736640 3.884031 3.960730 13 H 3.180935 2.136546 1.086419 2.172434 3.428336 14 H 2.582795 2.119881 1.083878 2.172198 3.057718 15 H 4.311436 3.436637 2.170724 1.084136 2.140482 16 H 4.291944 3.079538 2.178955 1.085760 2.125691 6 7 8 9 10 6 C 0.000000 7 H 4.851482 0.000000 8 H 4.159657 2.422766 0.000000 9 H 2.064684 4.063378 2.654157 0.000000 10 H 1.074918 5.404706 4.853014 3.037826 0.000000 11 H 1.073516 5.110029 4.661776 2.401286 1.825220 12 H 4.323082 1.824791 3.042562 4.216150 4.523743 13 H 4.466045 4.094834 2.563103 3.758137 4.660845 14 H 3.651158 3.655087 3.068651 3.699461 3.604594 15 H 2.667012 5.281089 3.936575 3.060589 2.508523 16 H 3.263441 5.094969 3.085527 2.448823 3.635069 11 12 13 14 15 11 H 0.000000 12 H 4.824923 0.000000 13 H 5.387983 3.470289 0.000000 14 H 4.571638 2.373599 1.749841 0.000000 15 H 3.732061 4.345881 2.662231 2.321551 0.000000 16 H 4.144856 4.728625 2.330527 3.003407 1.748003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5350512 2.3088649 1.8474121 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6252601694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000101 0.000139 0.000090 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686264299 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= 4.02D-02 5.09D-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= 1.03D-03 7.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-06 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 6.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.78D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000429886 -0.000091204 0.001361023 2 6 0.000951545 -0.001210934 -0.000227176 3 6 -0.000752150 0.001015079 -0.001863019 4 6 0.000148975 -0.000179951 0.002000402 5 6 0.000206332 0.001017218 -0.000241368 6 6 -0.000914867 -0.000999217 -0.001273629 7 1 0.000099362 -0.000211019 0.000126796 8 1 0.000211054 -0.000324723 -0.000240535 9 1 0.000098784 0.000262385 -0.000274960 10 1 -0.000155270 -0.000267621 0.000131861 11 1 -0.000030423 -0.000057577 -0.000287373 12 1 -0.000107869 0.000193084 0.000335349 13 1 -0.000168366 0.000331127 -0.000543427 14 1 -0.000346824 0.000315676 0.000230217 15 1 0.000015498 -0.000168301 0.000598677 16 1 0.000314334 0.000375978 0.000167163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000402 RMS 0.000650966 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 = 0.000000513 at pt 23 Maximum DWI gradient std dev = 0.065851842 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.51762 # 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 2.091532 1.037610 -0.058877 2 6 0 1.471993 -0.009938 0.442505 3 6 0 0.733254 -1.024593 -0.397782 4 6 0 -0.789583 -1.136313 -0.053777 5 6 0 -1.374566 0.172308 0.422948 6 6 0 -2.127749 0.978859 -0.292514 7 1 0 2.609143 1.744301 0.561571 8 1 0 1.475468 -0.177781 1.506233 9 1 0 -1.122945 0.448645 1.431417 10 1 0 -2.403642 0.752447 -1.306473 11 1 0 -2.498784 1.903779 0.106618 12 1 0 2.103119 1.233196 -1.115538 13 1 0 1.188674 -2.003260 -0.273993 14 1 0 0.834324 -0.747214 -1.440708 15 1 0 -1.318302 -1.482969 -0.934538 16 1 0 -0.925170 -1.884656 0.721202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316271 0.000000 3 C 2.492480 1.510411 0.000000 4 C 3.609264 2.574828 1.565201 0.000000 5 C 3.604822 2.852454 2.559116 1.510615 0.000000 6 C 4.226153 3.804748 3.494315 2.514286 1.315179 7 H 1.073448 2.093954 3.479381 4.497547 4.284895 8 H 2.075158 1.076895 2.212068 2.912537 3.069000 9 H 3.591757 2.814595 2.993639 2.197503 1.075493 10 H 4.673799 4.319803 3.718025 2.782417 2.094387 11 H 4.674252 4.420656 4.390427 3.491311 2.088522 12 H 1.074672 2.090741 2.736661 3.887111 3.948002 13 H 3.179358 2.137048 1.086518 2.171081 3.433515 14 H 2.583723 2.120539 1.083905 2.170725 3.032809 15 H 4.329788 3.442646 2.169585 1.084184 2.141465 16 H 4.271844 3.055917 2.177660 1.085814 2.126502 6 7 8 9 10 6 C 0.000000 7 H 4.873757 0.000000 8 H 4.190045 2.423222 0.000000 9 H 2.064629 4.045224 2.673903 0.000000 10 H 1.074938 5.440715 4.880997 3.037848 0.000000 11 H 1.073522 5.130627 4.699627 2.401133 1.825224 12 H 4.317673 1.824824 3.042776 4.184494 4.536350 13 H 4.460049 4.093912 2.565897 3.776751 4.643778 14 H 3.615460 3.656057 3.069166 3.675606 3.570913 15 H 2.669830 5.298910 3.932687 3.060562 2.512644 16 H 3.267037 5.068154 3.048403 2.447001 3.640282 11 12 13 14 15 11 H 0.000000 12 H 4.808415 0.000000 13 H 5.385830 3.466851 0.000000 14 H 4.531180 2.374363 1.750554 0.000000 15 H 3.734649 4.372235 2.644230 2.330524 0.000000 16 H 4.148036 4.718596 2.339405 3.010555 1.748536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5605890 2.3012177 1.8461872 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6406019198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000105 0.000145 0.000094 Rot= 1.000000 -0.000029 -0.000268 -0.000087 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686778896 A.U. after 10 cycles NFock= 10 Conv=0.96D-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= 4.02D-02 5.30D-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= 1.03D-03 7.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-06 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 6.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.78D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000433732 -0.000106389 0.001374932 2 6 0.001000224 -0.001250399 -0.000273008 3 6 -0.000784082 0.001046502 -0.001817214 4 6 0.000186958 -0.000096729 0.002003549 5 6 0.000183241 0.001034788 -0.000244848 6 6 -0.000947685 -0.001053426 -0.001274430 7 1 0.000100810 -0.000218278 0.000122528 8 1 0.000220310 -0.000329392 -0.000262834 9 1 0.000092730 0.000261939 -0.000279210 10 1 -0.000152581 -0.000272378 0.000136329 11 1 -0.000037412 -0.000066442 -0.000293198 12 1 -0.000112061 0.000194011 0.000356120 13 1 -0.000177379 0.000329087 -0.000525963 14 1 -0.000336662 0.000307184 0.000230597 15 1 0.000020830 -0.000152148 0.000588061 16 1 0.000309028 0.000372070 0.000158590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003549 RMS 0.000657332 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= -0.0000683901 Current lowest Hessian eigenvalue = 0.0000105491 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000497 at pt 23 Maximum DWI gradient std dev = 0.063816214 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.80812 # 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 2.094637 1.036670 -0.048626 2 6 0 1.479180 -0.019230 0.440146 3 6 0 0.726919 -1.015804 -0.409657 4 6 0 -0.787501 -1.135035 -0.039128 5 6 0 -1.372977 0.179327 0.420885 6 6 0 -2.134892 0.971396 -0.301521 7 1 0 2.621798 1.730052 0.578779 8 1 0 1.495501 -0.207916 1.500362 9 1 0 -1.111554 0.474432 1.421459 10 1 0 -2.420457 0.726202 -1.308435 11 1 0 -2.504039 1.902566 0.084631 12 1 0 2.093241 1.252690 -1.101367 13 1 0 1.184589 -1.996817 -0.315471 14 1 0 0.807734 -0.715245 -1.447938 15 1 0 -1.327413 -1.503344 -0.904225 16 1 0 -0.903279 -1.868900 0.752793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316287 0.000000 3 C 2.492719 1.510371 0.000000 4 C 3.608755 2.571491 1.563642 0.000000 5 C 3.602753 2.859125 2.554937 1.510610 0.000000 6 C 4.237586 3.820069 3.485774 2.514232 1.315203 7 H 1.073459 2.093987 3.479554 4.495982 4.288113 8 H 2.075409 1.076999 2.211690 2.905456 3.089239 9 H 3.571683 2.813997 2.992285 2.197432 1.075443 10 H 4.697827 4.338245 3.707878 2.782425 2.094477 11 H 4.681383 4.436860 4.381814 3.491252 2.088521 12 H 1.074677 2.090721 2.737035 3.889506 3.934975 13 H 3.178276 2.137426 1.086609 2.169832 3.437873 14 H 2.585227 2.121352 1.083925 2.169273 3.008033 15 H 4.346739 3.447737 2.168541 1.084227 2.142282 16 H 4.251130 3.032348 2.176375 1.085864 2.127443 6 7 8 9 10 6 C 0.000000 7 H 4.896590 0.000000 8 H 4.221056 2.423547 0.000000 9 H 2.064668 4.027978 2.696026 0.000000 10 H 1.074962 5.476644 4.908833 3.037917 0.000000 11 H 1.073527 5.152490 4.738644 2.401186 1.825227 12 H 4.312307 1.824867 3.042969 4.152234 4.549014 13 H 4.453026 4.093263 2.567895 3.794241 4.625707 14 H 3.580235 3.657579 3.069671 3.651361 3.538142 15 H 2.672005 5.315112 3.927978 3.060555 2.515751 16 H 3.270433 5.040724 3.011955 2.445751 3.644866 11 12 13 14 15 11 H 0.000000 12 H 4.792067 0.000000 13 H 5.382494 3.464473 0.000000 14 H 4.491051 2.376006 1.751264 0.000000 15 H 3.736644 4.397210 2.626842 2.339995 0.000000 16 H 4.151245 4.707586 2.348774 3.016903 1.749066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5878623 2.2932423 1.8448667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6558274048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000110 0.000147 0.000097 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723017. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687293324 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=4698982. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-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= 1.03D-03 8.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 6.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.77D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 1.10D-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 0.000438303 -0.000122342 0.001367837 2 6 0.001038952 -0.001269883 -0.000314277 3 6 -0.000795012 0.001055840 -0.001739248 4 6 0.000218052 -0.000009187 0.001968380 5 6 0.000153790 0.001044060 -0.000247715 6 6 -0.000979602 -0.001096072 -0.001251058 7 1 0.000100581 -0.000223098 0.000114714 8 1 0.000226191 -0.000327735 -0.000284756 9 1 0.000084698 0.000257477 -0.000282744 10 1 -0.000148263 -0.000272955 0.000142762 11 1 -0.000045252 -0.000075714 -0.000294451 12 1 -0.000113395 0.000190336 0.000375049 13 1 -0.000184464 0.000323730 -0.000500025 14 1 -0.000319993 0.000293215 0.000229919 15 1 0.000026980 -0.000132468 0.000570141 16 1 0.000298434 0.000364796 0.000145471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968380 RMS 0.000654280 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 = 0.000000476 at pt 23 Maximum DWI gradient std dev = 0.062709628 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 15.09861 # 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 2.097829 1.035598 -0.038314 2 6 0 1.486713 -0.028750 0.437433 3 6 0 0.720520 -1.006984 -0.421088 4 6 0 -0.785223 -1.133165 -0.024708 5 6 0 -1.371577 0.186449 0.418791 6 6 0 -2.142391 0.963578 -0.310429 7 1 0 2.634773 1.715284 0.595767 8 1 0 1.516392 -0.238650 1.493469 9 1 0 -1.100568 0.500298 1.411019 10 1 0 -2.437295 0.699414 -1.309855 11 1 0 -2.510126 1.900736 0.062361 12 1 0 2.083009 1.272530 -1.086448 13 1 0 1.179387 -1.989876 -0.355782 14 1 0 0.781651 -0.684098 -1.454011 15 1 0 -1.335674 -1.522223 -0.873985 16 1 0 -0.881456 -1.852575 0.782998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316297 0.000000 3 C 2.493118 1.510314 0.000000 4 C 3.607729 2.568073 1.562147 0.000000 5 C 3.600941 2.866440 2.550793 1.510591 0.000000 6 C 4.249553 3.835936 3.477300 2.513935 1.315236 7 H 1.073471 2.093984 3.479813 4.493888 4.291793 8 H 2.075605 1.077102 2.211170 2.898698 3.110627 9 H 3.552022 2.814566 2.990799 2.197489 1.075390 10 H 4.721989 4.356728 3.697769 2.781958 2.094542 11 H 4.689546 4.454022 4.373286 3.491049 2.088568 12 H 1.074682 2.090721 2.737748 3.891197 3.921667 13 H 3.177706 2.137675 1.086693 2.168700 3.441478 14 H 2.587253 2.122299 1.083938 2.167870 2.983559 15 H 4.362309 3.451977 2.167607 1.084266 2.142923 16 H 4.229922 3.008982 2.175126 1.085910 2.128494 6 7 8 9 10 6 C 0.000000 7 H 4.920117 0.000000 8 H 4.252774 2.423737 0.000000 9 H 2.064802 4.011683 2.720537 0.000000 10 H 1.074990 5.512645 4.936621 3.038033 0.000000 11 H 1.073530 5.175799 4.778900 2.401449 1.825228 12 H 4.307164 1.824917 3.043138 4.119326 4.561964 13 H 4.445128 4.092897 2.569064 3.810610 4.606835 14 H 3.545791 3.659602 3.070163 3.626836 3.506636 15 H 2.673498 5.329734 3.922585 3.060573 2.517782 16 H 3.273569 5.012837 2.976440 2.445084 3.648742 11 12 13 14 15 11 H 0.000000 12 H 4.776116 0.000000 13 H 5.378124 3.463192 0.000000 14 H 4.451578 2.378451 1.751958 0.000000 15 H 3.738011 4.420767 2.610128 2.349883 0.000000 16 H 4.154423 4.695653 2.358547 3.022494 1.749582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6170753 2.2848208 1.8433529 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6690342396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000116 0.000144 0.000100 Rot= 1.000000 -0.000036 -0.000255 -0.000086 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.687800051 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.03D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 9.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-06 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-08 6.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.74D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442106 -0.000138228 0.001340693 2 6 0.001067129 -0.001269788 -0.000348328 3 6 -0.000784250 0.001043044 -0.001633315 4 6 0.000241277 0.000078869 0.001897950 5 6 0.000119646 0.001045671 -0.000251623 6 6 -0.001009865 -0.001125083 -0.001204539 7 1 0.000098573 -0.000225154 0.000103660 8 1 0.000228583 -0.000319766 -0.000305782 9 1 0.000075102 0.000249273 -0.000285580 10 1 -0.000142621 -0.000269195 0.000150925 11 1 -0.000053577 -0.000084965 -0.000291025 12 1 -0.000112011 0.000182014 0.000391885 13 1 -0.000189039 0.000314833 -0.000466815 14 1 -0.000297461 0.000274636 0.000227505 15 1 0.000033471 -0.000110394 0.000545420 16 1 0.000282938 0.000354233 0.000128971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897950 RMS 0.000642407 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 = 0.000000452 at pt 23 Maximum DWI gradient std dev = 0.062474334 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 15.38911 # 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 2.101148 1.034376 -0.027942 2 6 0 1.494629 -0.038493 0.434376 3 6 0 0.714131 -0.998173 -0.432036 4 6 0 -0.782773 -1.130670 -0.010575 5 6 0 -1.370374 0.193719 0.416627 6 6 0 -2.150357 0.955394 -0.319193 7 1 0 2.648104 1.700005 0.612485 8 1 0 1.538183 -0.269934 1.485518 9 1 0 -1.089954 0.526297 1.400041 10 1 0 -2.454319 0.672064 -1.310657 11 1 0 -2.517190 1.898240 0.039895 12 1 0 2.072466 1.292652 -1.070738 13 1 0 1.173139 -1.982543 -0.394761 14 1 0 0.756284 -0.653877 -1.458980 15 1 0 -1.343101 -1.539551 -0.843973 16 1 0 -0.859864 -1.835700 0.811786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316302 0.000000 3 C 2.493664 1.510242 0.000000 4 C 3.606207 2.564642 1.560739 0.000000 5 C 3.599418 2.874453 2.546762 1.510557 0.000000 6 C 4.262201 3.852480 3.469071 2.513403 1.315277 7 H 1.073485 2.093944 3.480149 4.491307 4.295977 8 H 2.075744 1.077201 2.210521 2.892404 3.133242 9 H 3.532762 2.816304 2.989187 2.197666 1.075336 10 H 4.746463 4.375411 3.687919 2.781030 2.094579 11 H 4.698926 4.472274 4.365016 3.490708 2.088661 12 H 1.074687 2.090744 2.738776 3.892149 3.908076 13 H 3.177666 2.137792 1.086767 2.167690 3.444405 14 H 2.589735 2.123358 1.083943 2.166543 2.959561 15 H 4.376513 3.455440 2.166793 1.084299 2.143381 16 H 4.208333 2.985972 2.173938 1.085950 2.129627 6 7 8 9 10 6 C 0.000000 7 H 4.944462 0.000000 8 H 4.285294 2.423793 0.000000 9 H 2.065030 3.996363 2.747434 0.000000 10 H 1.075020 5.548861 4.964477 3.038194 0.000000 11 H 1.073532 5.200713 4.820462 2.401922 1.825226 12 H 4.302418 1.824975 3.043284 4.085701 4.575421 13 H 4.436531 4.092826 2.569385 3.825857 4.587402 14 H 3.512468 3.662064 3.070643 3.602140 3.476794 15 H 2.674286 5.342819 3.916664 3.060623 2.518698 16 H 3.276384 4.984654 2.942137 2.444998 3.651839 11 12 13 14 15 11 H 0.000000 12 H 4.760797 0.000000 13 H 5.372888 3.463039 0.000000 14 H 4.413113 2.381605 1.752622 0.000000 15 H 3.738732 4.442848 2.594128 2.360100 0.000000 16 H 4.157506 4.682845 2.368632 3.027378 1.750074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6484231 2.2758430 1.8415447 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6782685708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000123 0.000138 0.000103 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688292236 A.U. after 10 cycles NFock= 10 Conv=0.88D-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= 4.03D-02 4.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-08 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-15 1.00D-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 0.000443828 -0.000153348 0.001295072 2 6 0.001084161 -0.001251056 -0.000372923 3 6 -0.000752257 0.001009007 -0.001504348 4 6 0.000256253 0.000163826 0.001796388 5 6 0.000082663 0.001040251 -0.000258169 6 6 -0.001037554 -0.001139070 -0.001136556 7 1 0.000094762 -0.000224199 0.000089832 8 1 0.000227390 -0.000305677 -0.000325298 9 1 0.000064400 0.000237689 -0.000287876 10 1 -0.000135976 -0.000261092 0.000160635 11 1 -0.000061984 -0.000093729 -0.000282972 12 1 -0.000108067 0.000169137 0.000406293 13 1 -0.000190642 0.000302320 -0.000427756 14 1 -0.000269980 0.000252460 0.000222749 15 1 0.000039844 -0.000087083 0.000514621 16 1 0.000263159 0.000340562 0.000110308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796388 RMS 0.000622594 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 = 0.000000425 at pt 23 Maximum DWI gradient std dev = 0.063096853 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 15.67960 # 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 2.104626 1.032986 -0.017510 2 6 0 1.502966 -0.048452 0.430989 3 6 0 0.707834 -0.989419 -0.442459 4 6 0 -0.780174 -1.127517 0.003210 5 6 0 -1.369376 0.201184 0.414345 6 6 0 -2.158909 0.946842 -0.327757 7 1 0 2.661816 1.684237 0.628874 8 1 0 1.560913 -0.301707 1.476488 9 1 0 -1.079659 0.552484 1.388448 10 1 0 -2.471719 0.644147 -1.310744 11 1 0 -2.525373 1.895039 0.017349 12 1 0 2.061654 1.312973 -1.054199 13 1 0 1.165925 -1.974938 -0.432237 14 1 0 0.731858 -0.624693 -1.462910 15 1 0 -1.349708 -1.555283 -0.814355 16 1 0 -0.838670 -1.818292 0.839135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316304 0.000000 3 C 2.494340 1.510154 0.000000 4 C 3.604202 2.561269 1.559442 0.000000 5 C 3.598206 2.883217 2.542921 1.510509 0.000000 6 C 4.275676 3.869836 3.461283 2.512652 1.315327 7 H 1.073499 2.093873 3.480551 4.488286 4.300695 8 H 2.075827 1.077294 2.209762 2.886727 3.157156 9 H 3.513869 2.819185 2.987444 2.197949 1.075279 10 H 4.771434 4.394479 3.678588 2.779675 2.094590 11 H 4.709697 4.491744 4.357194 3.490238 2.088799 12 H 1.074692 2.090788 2.740084 3.892312 3.894183 13 H 3.178170 2.137780 1.086830 2.166803 3.446731 14 H 2.592599 2.124503 1.083938 2.165313 2.936212 15 H 4.389364 3.458203 2.166099 1.084327 2.143657 16 H 4.186481 2.963473 2.172829 1.085984 2.130816 6 7 8 9 10 6 C 0.000000 7 H 4.969737 0.000000 8 H 4.318709 2.423718 0.000000 9 H 2.065347 3.982017 2.776691 0.000000 10 H 1.075052 5.585435 4.992536 3.038399 0.000000 11 H 1.073531 5.227364 4.863384 2.402593 1.825223 12 H 4.298246 1.825039 3.043404 4.051261 4.589620 13 H 4.427441 4.093068 2.568841 3.839975 4.567695 14 H 3.480637 3.664895 3.071109 3.577371 3.449060 15 H 2.674362 5.354411 3.910386 3.060710 2.518492 16 H 3.278816 4.956341 2.909338 2.445486 3.654097 11 12 13 14 15 11 H 0.000000 12 H 4.746349 0.000000 13 H 5.366985 3.464033 0.000000 14 H 4.376045 2.385361 1.753243 0.000000 15 H 3.738801 4.463385 2.578863 2.370557 0.000000 16 H 4.160423 4.669198 2.378934 3.031608 1.750531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6820979 2.2662054 1.8393375 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6815341129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000130 0.000128 0.000106 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688763922 A.U. after 10 cycles NFock= 10 Conv=0.80D-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= 4.03D-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= 1.03D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 5.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-08 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-15 1.00D-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 0.000442427 -0.000167152 0.001233154 2 6 0.001089400 -0.001215075 -0.000386410 3 6 -0.000700650 0.000955550 -0.001357888 4 6 0.000263137 0.000242403 0.001668735 5 6 0.000044841 0.001028429 -0.000268685 6 6 -0.001061491 -0.001137484 -0.001049425 7 1 0.000089210 -0.000220084 0.000073870 8 1 0.000222534 -0.000285851 -0.000342583 9 1 0.000053062 0.000223146 -0.000289923 10 1 -0.000128620 -0.000248805 0.000171774 11 1 -0.000070049 -0.000101527 -0.000270529 12 1 -0.000101725 0.000151962 0.000417826 13 1 -0.000188956 0.000286281 -0.000384434 14 1 -0.000238705 0.000227796 0.000215158 15 1 0.000045663 -0.000063655 0.000478677 16 1 0.000239922 0.000324067 0.000090684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668735 RMS 0.000595982 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 = 0.000000396 at pt 23 Maximum DWI gradient std dev = 0.064599317 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 15.97009 # 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 2.108293 1.031409 -0.007025 2 6 0 1.511757 -0.058620 0.427301 3 6 0 0.701718 -0.980779 -0.452314 4 6 0 -0.777447 -1.123679 0.016575 5 6 0 -1.368582 0.208891 0.411877 6 6 0 -2.168173 0.937929 -0.336050 7 1 0 2.675916 1.668019 0.644867 8 1 0 1.584596 -0.333884 1.466373 9 1 0 -1.069606 0.578921 1.376135 10 1 0 -2.489716 0.615670 -1.309996 11 1 0 -2.534813 1.891100 -0.005135 12 1 0 2.050618 1.333386 -1.036810 13 1 0 1.157844 -1.967194 -0.468026 14 1 0 0.708610 -0.596666 -1.465872 15 1 0 -1.355501 -1.569381 -0.785309 16 1 0 -0.818047 -1.800365 0.865026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316304 0.000000 3 C 2.495123 1.510054 0.000000 4 C 3.601730 2.558027 1.558270 0.000000 5 C 3.597315 2.892776 2.539347 1.510447 0.000000 6 C 4.290123 3.888149 3.454162 2.511711 1.315384 7 H 1.073514 2.093773 3.481005 4.484869 4.305962 8 H 2.075857 1.077379 2.208915 2.881828 3.182425 9 H 3.495271 2.823151 2.985545 2.198319 1.075222 10 H 4.797110 4.414143 3.670085 2.777948 2.094578 11 H 4.722024 4.512554 4.350034 3.489657 2.088976 12 H 1.074697 2.090854 2.741628 3.891624 3.879962 13 H 3.179229 2.137643 1.086882 2.166034 3.448537 14 H 2.595762 2.125710 1.083924 2.164199 2.913691 15 H 4.400876 3.460345 2.165523 1.084350 2.143753 16 H 4.164479 2.941644 2.171818 1.086012 2.132028 6 7 8 9 10 6 C 0.000000 7 H 4.996042 0.000000 8 H 4.353104 2.423524 0.000000 9 H 2.065747 3.968605 2.808229 0.000000 10 H 1.075087 5.622516 5.020946 3.038644 0.000000 11 H 1.073530 5.255851 4.907690 2.403445 1.825217 12 H 4.294839 1.825107 3.043499 4.015883 4.604821 13 H 4.418093 4.093635 2.567434 3.852943 4.548054 14 H 3.450705 3.668013 3.071558 3.552614 3.423938 15 H 2.673737 5.364559 3.903933 3.060845 2.517179 16 H 3.280804 4.928077 2.878347 2.446532 3.655465 11 12 13 14 15 11 H 0.000000 12 H 4.733031 0.000000 13 H 5.360636 3.466178 0.000000 14 H 4.340799 2.389599 1.753812 0.000000 15 H 3.738232 4.482294 2.564338 2.381155 0.000000 16 H 4.163098 4.654741 2.389352 3.035236 1.750946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7182937 2.2558122 1.8366236 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6768345743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000139 0.000114 0.000110 Rot= 1.000000 -0.000039 -0.000237 -0.000086 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689210199 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=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= 4.03D-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= 1.04D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-06 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 5.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 1.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 9.97D-09. 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 0.000437225 -0.000179263 0.001157678 2 6 0.001082112 -0.001163576 -0.000387878 3 6 -0.000632182 0.000885371 -0.001199953 4 6 0.000262538 0.000311762 0.001520761 5 6 0.000008221 0.001010863 -0.000284056 6 6 -0.001080170 -0.001120746 -0.000946058 7 1 0.000082086 -0.000212784 0.000056590 8 1 0.000213974 -0.000260892 -0.000356783 9 1 0.000041518 0.000206094 -0.000292151 10 1 -0.000120754 -0.000232653 0.000184315 11 1 -0.000077346 -0.000107905 -0.000254140 12 1 -0.000093156 0.000130961 0.000425896 13 1 -0.000183836 0.000266991 -0.000338549 14 1 -0.000204985 0.000201785 0.000204408 15 1 0.000050537 -0.000041131 0.000438709 16 1 0.000214217 0.000305123 0.000071210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520761 RMS 0.000563925 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 = 0.000000366 at pt 23 Maximum DWI gradient std dev = 0.067031606 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 16.26057 # 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 2.112174 1.029625 0.003507 2 6 0 1.521026 -0.068982 0.423347 3 6 0 0.695884 -0.972320 -0.461554 4 6 0 -0.774613 -1.119132 0.029437 5 6 0 -1.367982 0.216890 0.409140 6 6 0 -2.178282 0.928666 -0.343986 7 1 0 2.690391 1.651415 0.660396 8 1 0 1.609213 -0.366349 1.455192 9 1 0 -1.059682 0.605674 1.362963 10 1 0 -2.508571 0.586655 -1.308261 11 1 0 -2.545637 1.886408 -0.027378 12 1 0 2.039424 1.353753 -1.018565 13 1 0 1.149012 -1.959458 -0.501935 14 1 0 0.686789 -0.569932 -1.467953 15 1 0 -1.360491 -1.581819 -0.757025 16 1 0 -0.798172 -1.781936 0.889441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316305 0.000000 3 C 2.495985 1.509943 0.000000 4 C 3.598801 2.554983 1.557238 0.000000 5 C 3.596744 2.903153 2.536114 1.510370 0.000000 6 C 4.305689 3.907554 3.447956 2.510619 1.315450 7 H 1.073528 2.093651 3.481496 4.481105 4.311773 8 H 2.075838 1.077454 2.208005 2.877861 3.209063 9 H 3.476856 2.828090 2.983444 2.198752 1.075165 10 H 4.823716 4.434633 3.662765 2.775924 2.094548 11 H 4.736057 4.534804 4.343765 3.488986 2.089188 12 H 1.074701 2.090939 2.743352 3.890023 3.865387 13 H 3.180844 2.137391 1.086921 2.165373 3.449901 14 H 2.599134 2.126950 1.083900 2.163214 2.892171 15 H 4.411060 3.461949 2.165057 1.084368 2.143678 16 H 4.142448 2.920640 2.170915 1.086034 2.133233 6 7 8 9 10 6 C 0.000000 7 H 5.023458 0.000000 8 H 4.388533 2.423225 0.000000 9 H 2.066219 3.956036 2.841889 0.000000 10 H 1.075123 5.660259 5.049854 3.038927 0.000000 11 H 1.073526 5.286232 4.953352 2.404452 1.825210 12 H 4.292412 1.825177 3.043568 3.979416 4.621323 13 H 4.408752 4.094541 2.565176 3.864722 4.528881 14 H 3.423116 3.671331 3.071985 3.527930 3.401987 15 H 2.672437 5.373317 3.897488 3.061039 2.514801 16 H 3.282287 4.900045 2.849468 2.448121 3.655896 11 12 13 14 15 11 H 0.000000 12 H 4.721118 0.000000 13 H 5.354094 3.469454 0.000000 14 H 4.307834 2.394188 1.754316 0.000000 15 H 3.737051 4.499490 2.550547 2.391796 0.000000 16 H 4.165446 4.639503 2.399785 3.038317 1.751313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7572080 2.2445797 1.8332953 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6622589748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000149 0.000097 0.000114 Rot= 1.000000 -0.000037 -0.000232 -0.000086 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689627316 A.U. after 10 cycles NFock= 10 Conv=0.57D-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= 4.04D-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= 1.04D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-06 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-08 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.65D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 9.93D-09. 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 0.000428017 -0.000189474 0.001071876 2 6 0.001061513 -0.001098538 -0.000377264 3 6 -0.000550645 0.000801993 -0.001036851 4 6 0.000255427 0.000369626 0.001358746 5 6 -0.000025291 0.000988273 -0.000304578 6 6 -0.001091734 -0.001090316 -0.000829894 7 1 0.000073672 -0.000202417 0.000038970 8 1 0.000201741 -0.000231659 -0.000366849 9 1 0.000030096 0.000186968 -0.000295110 10 1 -0.000112432 -0.000213101 0.000198343 11 1 -0.000083481 -0.000112467 -0.000234459 12 1 -0.000082545 0.000106868 0.000429706 13 1 -0.000175317 0.000244898 -0.000291838 14 1 -0.000170294 0.000175551 0.000190376 15 1 0.000054128 -0.000020395 0.000395983 16 1 0.000187144 0.000284189 0.000052845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358746 RMS 0.000527934 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 = 0.000000336 at pt 23 Maximum DWI gradient std dev = 0.070454302 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 16.55104 # 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 2.116294 1.027611 0.014071 2 6 0 1.530777 -0.079512 0.419181 3 6 0 0.690439 -0.964115 -0.470133 4 6 0 -0.771694 -1.113862 0.041704 5 6 0 -1.367553 0.225228 0.406034 6 6 0 -2.189370 0.919074 -0.351460 7 1 0 2.705205 1.634511 0.675393 8 1 0 1.634679 -0.398937 1.443003 9 1 0 -1.049727 0.632815 1.348756 10 1 0 -2.528580 0.557127 -1.305347 11 1 0 -2.557948 1.880959 -0.049175 12 1 0 2.028177 1.373898 -0.999490 13 1 0 1.139572 -1.951884 -0.533765 14 1 0 0.666648 -0.544633 -1.469250 15 1 0 -1.364685 -1.592582 -0.729706 16 1 0 -0.779223 -1.763023 0.912361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316308 0.000000 3 C 2.496896 1.509825 0.000000 4 C 3.595434 2.552203 1.556352 0.000000 5 C 3.596477 2.914336 2.533286 1.510281 0.000000 6 C 4.322515 3.928174 3.442932 2.509425 1.315523 7 H 1.073541 2.093514 3.482007 4.477046 4.318100 8 H 2.075774 1.077516 2.207059 2.874959 3.237019 9 H 3.458458 2.833817 2.981060 2.199220 1.075112 10 H 4.851503 4.456196 3.657027 2.773698 2.094508 11 H 4.751920 4.558561 4.338626 3.488255 2.089426 12 H 1.074702 2.091036 2.745190 3.887456 3.850445 13 H 3.183002 2.137036 1.086948 2.164805 3.450901 14 H 2.602627 2.128198 1.083866 2.162367 2.871821 15 H 4.419936 3.463094 2.164690 1.084383 2.143443 16 H 4.120507 2.900609 2.170127 1.086053 2.134395 6 7 8 9 10 6 C 0.000000 7 H 5.052043 0.000000 8 H 4.424998 2.422841 0.000000 9 H 2.066752 3.944150 2.877400 0.000000 10 H 1.075160 5.698824 5.079392 3.039243 0.000000 11 H 1.073522 5.318507 5.000265 2.405578 1.825202 12 H 4.291213 1.825245 3.043609 3.941694 4.639472 13 H 4.399714 4.095790 2.562106 3.875252 4.510634 14 H 3.398343 3.674762 3.072382 3.503353 3.383818 15 H 2.670504 5.380747 3.891227 3.061306 2.511426 16 H 3.283200 4.872435 2.822983 2.450235 3.655349 11 12 13 14 15 11 H 0.000000 12 H 4.710919 0.000000 13 H 5.347632 3.473808 0.000000 14 H 4.277632 2.398999 1.754750 0.000000 15 H 3.735303 4.514898 2.537478 2.402382 0.000000 16 H 4.167376 4.623520 2.410129 3.040903 1.751629 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7990415 2.2324419 1.8292503 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6361111311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000160 0.000078 0.000120 Rot= 1.000000 -0.000032 -0.000228 -0.000086 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690012755 A.U. after 10 cycles NFock= 10 Conv=0.58D-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= 4.04D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-06 5.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-08 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415157 -0.000197752 0.000979332 2 6 0.001026906 -0.001022120 -0.000355402 3 6 -0.000460687 0.000709635 -0.000874957 4 6 0.000243025 0.000414349 0.001189230 5 6 -0.000054189 0.000961473 -0.000329876 6 6 -0.001094030 -0.001048669 -0.000704792 7 1 0.000064382 -0.000189272 0.000022112 8 1 0.000186009 -0.000199319 -0.000371513 9 1 0.000018936 0.000166134 -0.000299461 10 1 -0.000103492 -0.000190699 0.000214066 11 1 -0.000088126 -0.000114914 -0.000212339 12 1 -0.000070131 0.000080745 0.000428218 13 1 -0.000163641 0.000220628 -0.000246008 14 1 -0.000136150 0.000150123 0.000173192 15 1 0.000056183 -0.000002144 0.000351875 16 1 0.000159849 0.000261803 0.000036322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189230 RMS 0.000489593 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 = 0.000000308 at pt 23 Maximum DWI gradient std dev = 0.074920987 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 16.84149 # 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 2.120680 1.025344 0.024650 2 6 0 1.540984 -0.090165 0.414868 3 6 0 0.685491 -0.956245 -0.478014 4 6 0 -0.768707 -1.107866 0.053272 5 6 0 -1.367254 0.233947 0.402442 6 6 0 -2.201567 0.909176 -0.358349 7 1 0 2.720293 1.617416 0.689802 8 1 0 1.660824 -0.431428 1.429914 9 1 0 -1.039535 0.660417 1.333294 10 1 0 -2.550074 0.527120 -1.301019 11 1 0 -2.571821 1.874771 -0.070291 12 1 0 2.017036 1.393600 -0.979653 13 1 0 1.129691 -1.944626 -0.563316 14 1 0 0.648437 -0.520921 -1.469880 15 1 0 -1.368101 -1.601670 -0.703561 16 1 0 -0.761370 -1.743650 0.933766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316312 0.000000 3 C 2.497827 1.509704 0.000000 4 C 3.591652 2.549734 1.555617 0.000000 5 C 3.596487 2.926270 2.530913 1.510179 0.000000 6 C 4.340738 3.950094 3.439363 2.508183 1.315605 7 H 1.073552 2.093368 3.482521 4.472747 4.324882 8 H 2.075673 1.077562 2.206105 2.873210 3.266141 9 H 3.439866 2.840063 2.978280 2.199689 1.075064 10 H 4.880735 4.479070 3.653298 2.771381 2.094467 11 H 4.769708 4.583833 4.334856 3.487494 2.089680 12 H 1.074700 2.091142 2.747076 3.883894 3.835154 13 H 3.185669 2.136594 1.086962 2.164316 3.451609 14 H 2.606157 2.129429 1.083825 2.161665 2.852793 15 H 4.427537 3.463857 2.164412 1.084394 2.143066 16 H 4.098784 2.881684 2.169455 1.086069 2.135484 6 7 8 9 10 6 C 0.000000 7 H 5.081824 0.000000 8 H 4.462417 2.422396 0.000000 9 H 2.067331 3.932714 2.914343 0.000000 10 H 1.075198 5.738370 5.109645 3.039589 0.000000 11 H 1.073517 5.352612 5.048213 2.406785 1.825192 12 H 4.291538 1.825307 3.043621 3.902551 4.659674 13 H 4.391295 4.097373 2.558288 3.884446 4.493818 14 H 3.376863 3.678220 3.072742 3.478879 3.370072 15 H 2.667993 5.386923 3.885302 3.061662 2.507142 16 H 3.283477 4.845437 2.799127 2.452863 3.653782 11 12 13 14 15 11 H 0.000000 12 H 4.702774 0.000000 13 H 5.341541 3.479148 0.000000 14 H 4.250678 2.403908 1.755106 0.000000 15 H 3.733044 4.528468 2.525124 2.412818 0.000000 16 H 4.168794 4.606848 2.420280 3.043048 1.751891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8439942 2.2193588 1.8243991 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5970765091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000172 0.000056 0.000127 Rot= 1.000000 -0.000024 -0.000225 -0.000085 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690365229 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.04D-02 3.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 9.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-06 5.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-08 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-10 3.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399583 -0.000204203 0.000883767 2 6 0.000977922 -0.000936659 -0.000323973 3 6 -0.000367475 0.000613029 -0.000720347 4 6 0.000226703 0.000445018 0.001018683 5 6 -0.000077732 0.000931406 -0.000358917 6 6 -0.001084742 -0.000999134 -0.000574872 7 1 0.000054752 -0.000173825 0.000007164 8 1 0.000167182 -0.000165383 -0.000369320 9 1 0.000007891 0.000143816 -0.000305934 10 1 -0.000093503 -0.000165998 0.000231815 11 1 -0.000091068 -0.000115101 -0.000188780 12 1 -0.000056255 0.000054016 0.000420160 13 1 -0.000149263 0.000194963 -0.000202630 14 1 -0.000104005 0.000126365 0.000153291 15 1 0.000056570 0.000013135 0.000307793 16 1 0.000133441 0.000238556 0.000022101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084742 RMS 0.000450458 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 = 0.000000281 at pt 30 Maximum DWI gradient std dev = 0.080456673 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 17.13193 # 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 2.125366 1.022797 0.035217 2 6 0 1.551585 -0.100875 0.410495 3 6 0 0.681144 -0.948790 -0.485169 4 6 0 -0.765675 -1.101161 0.064030 5 6 0 -1.367027 0.243079 0.398238 6 6 0 -2.214984 0.899003 -0.364510 7 1 0 2.735568 1.600261 0.703587 8 1 0 1.687361 -0.463534 1.416101 9 1 0 -1.028856 0.688549 1.316320 10 1 0 -2.573391 0.496667 -1.294996 11 1 0 -2.587283 1.867882 -0.090475 12 1 0 2.006240 1.412592 -0.959182 13 1 0 1.119562 -1.937831 -0.590405 14 1 0 0.632385 -0.498944 -1.469972 15 1 0 -1.370763 -1.609103 -0.678798 16 1 0 -0.744768 -1.723857 0.953633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316319 0.000000 3 C 2.498747 1.509584 0.000000 4 C 3.587498 2.547608 1.555030 0.000000 5 C 3.596742 2.938835 2.529024 1.510066 0.000000 6 C 4.360475 3.973340 3.437507 2.506950 1.315694 7 H 1.073559 2.093223 3.483025 4.468268 4.332028 8 H 2.075540 1.077589 2.205170 2.872638 3.296154 9 H 3.420827 2.846469 2.974952 2.200127 1.075025 10 H 4.911679 4.503463 3.652008 2.769087 2.094436 11 H 4.789471 4.610554 4.332671 3.486739 2.089941 12 H 1.074691 2.091246 2.748945 3.879360 3.819592 13 H 3.188787 2.136084 1.086963 2.163890 3.452087 14 H 2.609652 2.130621 1.083779 2.161110 2.835217 15 H 4.433918 3.464308 2.164215 1.084403 2.142567 16 H 4.077409 2.863967 2.168895 1.086085 2.136470 6 7 8 9 10 6 C 0.000000 7 H 5.112783 0.000000 8 H 4.500597 2.421913 0.000000 9 H 2.067940 3.921422 2.952132 0.000000 10 H 1.075236 5.779039 5.140626 3.039963 0.000000 11 H 1.073512 5.388404 5.096848 2.408027 1.825183 12 H 4.293733 1.825360 3.043600 3.861859 4.682383 13 H 4.383817 4.099267 2.553824 3.892194 4.478966 14 H 3.359138 3.681630 3.073052 3.454459 3.361377 15 H 2.664973 5.391935 3.879826 3.062123 2.502056 16 H 3.283051 4.819235 2.778047 2.456003 3.651153 11 12 13 14 15 11 H 0.000000 12 H 4.697063 0.000000 13 H 5.336112 3.485331 0.000000 14 H 4.227427 2.408808 1.755385 0.000000 15 H 3.730345 4.540199 2.513483 2.423017 0.000000 16 H 4.169606 4.589578 2.430138 3.044803 1.752104 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8922594 2.2053233 1.8186745 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5443978893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000184 0.000034 0.000137 Rot= 1.000000 -0.000012 -0.000222 -0.000085 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690684613 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= 4.04D-02 3.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 9.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382792 -0.000208959 0.000788730 2 6 0.000914856 -0.000844670 -0.000285387 3 6 -0.000276295 0.000517104 -0.000578345 4 6 0.000207888 0.000461498 0.000853107 5 6 -0.000096250 0.000899046 -0.000390133 6 6 -0.001061701 -0.000945512 -0.000444357 7 1 0.000045396 -0.000156759 -0.000004836 8 1 0.000145979 -0.000131715 -0.000358752 9 1 -0.000003523 0.000120061 -0.000315196 10 1 -0.000081740 -0.000139445 0.000251988 11 1 -0.000092238 -0.000113076 -0.000164856 12 1 -0.000041423 0.000028435 0.000404185 13 1 -0.000132834 0.000168802 -0.000163026 14 1 -0.000075109 0.000104913 0.000131432 15 1 0.000055313 0.000025197 0.000265101 16 1 0.000108891 0.000215080 0.000010346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061701 RMS 0.000411941 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 = 0.000000258 at pt 11 Maximum DWI gradient std dev = 0.087055660 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 17.42235 # 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 2.130397 1.019941 0.045736 2 6 0 1.562470 -0.111548 0.406166 3 6 0 0.677489 -0.941821 -0.491585 4 6 0 -0.762616 -1.093784 0.073863 5 6 0 -1.366801 0.252637 0.393290 6 6 0 -2.229699 0.888585 -0.369786 7 1 0 2.750920 1.583188 0.716736 8 1 0 1.713877 -0.494901 1.401822 9 1 0 -1.017421 0.717260 1.297545 10 1 0 -2.598841 0.465806 -1.286961 11 1 0 -2.604307 1.860348 -0.109472 12 1 0 1.996121 1.430571 -0.938276 13 1 0 1.109404 -1.931624 -0.614882 14 1 0 0.618679 -0.478830 -1.469670 15 1 0 -1.372711 -1.614931 -0.655611 16 1 0 -0.729547 -1.703696 0.971938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316328 0.000000 3 C 2.499634 1.509471 0.000000 4 C 3.583037 2.545827 1.554583 0.000000 5 C 3.597213 2.951850 2.527618 1.509941 0.000000 6 C 4.381820 3.997863 3.437580 2.505781 1.315792 7 H 1.073562 2.093083 3.483508 4.463675 4.339424 8 H 2.075381 1.077596 2.204275 2.873178 3.326639 9 H 3.401088 2.852597 2.970901 2.200500 1.074997 10 H 4.944577 4.529517 3.653543 2.766927 2.094423 11 H 4.811216 4.638565 4.332245 3.486019 2.090198 12 H 1.074675 2.091342 2.750740 3.873942 3.803924 13 H 3.192269 2.135529 1.086951 2.163517 3.452390 14 H 2.613056 2.131760 1.083729 2.160703 2.819182 15 H 4.439167 3.464508 2.164093 1.084409 2.141971 16 H 4.056517 2.847521 2.168433 1.086105 2.137327 6 7 8 9 10 6 C 0.000000 7 H 5.144858 0.000000 8 H 4.539209 2.421415 0.000000 9 H 2.068565 3.909930 2.990016 0.000000 10 H 1.075276 5.820935 5.172239 3.040360 0.000000 11 H 1.073508 5.425669 5.145670 2.409264 1.825174 12 H 4.298196 1.825398 3.043545 3.819573 4.708082 13 H 4.377585 4.101424 2.548854 3.898377 4.466592 14 H 3.345567 3.684934 3.073302 3.430004 3.358296 15 H 2.661525 5.395890 3.874858 3.062705 2.496290 16 H 3.281859 4.793994 2.759766 2.459659 3.647413 11 12 13 14 15 11 H 0.000000 12 H 4.694205 0.000000 13 H 5.331617 3.492164 0.000000 14 H 4.208269 2.413616 1.755587 0.000000 15 H 3.727286 4.550167 2.502568 2.432910 0.000000 16 H 4.169722 4.571851 2.439608 3.046220 1.752271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9440123 2.1903658 1.8120398 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4780039236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000196 0.000011 0.000149 Rot= 1.000000 0.000006 -0.000220 -0.000083 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690971798 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= 4.04D-02 4.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 9.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-06 4.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-08 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.59D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 9.91D-09. 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 0.000366626 -0.000212094 0.000697258 2 6 0.000839011 -0.000748909 -0.000242457 3 6 -0.000191935 0.000426563 -0.000453027 4 6 0.000187900 0.000464424 0.000697664 5 6 -0.000111314 0.000865307 -0.000421544 6 6 -0.001023226 -0.000891561 -0.000317343 7 1 0.000036950 -0.000138911 -0.000013131 8 1 0.000123465 -0.000100389 -0.000338610 9 1 -0.000016136 0.000094728 -0.000327701 10 1 -0.000067265 -0.000111308 0.000274861 11 1 -0.000091742 -0.000109068 -0.000141594 12 1 -0.000026336 0.000005945 0.000379187 13 1 -0.000115169 0.000143103 -0.000128163 14 1 -0.000050372 0.000086126 0.000108672 15 1 0.000052604 0.000034037 0.000224998 16 1 0.000086938 0.000192006 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023226 RMS 0.000375223 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 = 0.000000274 at pt 39 Maximum DWI gradient std dev = 0.094741127 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 17.71275 # 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 2.135836 1.016748 0.056154 2 6 0 1.573482 -0.122064 0.402003 3 6 0 0.674593 -0.935389 -0.497271 4 6 0 -0.759554 -1.085797 0.082664 5 6 0 -1.366504 0.262612 0.387474 6 6 0 -2.245745 0.877953 -0.374019 7 1 0 2.766235 1.566336 0.729270 8 1 0 1.739839 -0.525124 1.387422 9 1 0 -1.004982 0.746559 1.276678 10 1 0 -2.626665 0.434581 -1.276584 11 1 0 -2.622809 1.852240 -0.127036 12 1 0 1.987104 1.447212 -0.917217 13 1 0 1.099444 -1.926091 -0.636646 14 1 0 0.607445 -0.460666 -1.469121 15 1 0 -1.373994 -1.619237 -0.634175 16 1 0 -0.715795 -1.683245 0.988657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316338 0.000000 3 C 2.500470 1.509369 0.000000 4 C 3.578363 2.544370 1.554260 0.000000 5 C 3.597899 2.965081 2.526670 1.509803 0.000000 6 C 4.404835 4.023523 3.439735 2.504723 1.315895 7 H 1.073562 2.092955 3.483963 4.459047 4.346959 8 H 2.075200 1.077582 2.203438 2.874668 3.357051 9 H 3.380446 2.857978 2.965943 2.200780 1.074982 10 H 4.979611 4.557273 3.658203 2.764997 2.094437 11 H 4.834905 4.667613 4.333683 3.485363 2.090439 12 H 1.074650 2.091423 2.752422 3.867820 3.788427 13 H 3.195994 2.134951 1.086929 2.163186 3.452556 14 H 2.616332 2.132834 1.083680 2.160442 2.804737 15 H 4.443409 3.464507 2.164047 1.084414 2.141304 16 H 4.036251 2.832356 2.168052 1.086131 2.138037 6 7 8 9 10 6 C 0.000000 7 H 5.177940 0.000000 8 H 4.577792 2.420921 0.000000 9 H 2.069193 3.897918 3.027124 0.000000 10 H 1.075315 5.864102 5.204260 3.040779 0.000000 11 H 1.073504 5.464137 5.194048 2.410458 1.825167 12 H 4.305361 1.825419 3.043454 3.775800 4.737239 13 H 4.372863 4.103775 2.543554 3.902880 4.457149 14 H 3.336442 3.688094 3.073485 3.405396 3.361251 15 H 2.657742 5.398922 3.870387 3.063417 2.489988 16 H 3.279842 4.769863 2.744157 2.463845 3.642516 11 12 13 14 15 11 H 0.000000 12 H 4.694649 0.000000 13 H 5.328288 3.499405 0.000000 14 H 4.193479 2.418275 1.755718 0.000000 15 H 3.723960 4.558531 2.492401 2.442442 0.000000 16 H 4.169067 4.553875 2.448608 3.047349 1.752400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9993952 2.1745519 1.8044943 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3985156705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000205 -0.000012 0.000163 Rot= 1.000000 0.000029 -0.000218 -0.000080 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691228473 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= 4.04D-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= 1.03D-03 8.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-08 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.57D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-15 9.92D-09. 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 0.000352919 -0.000213522 0.000611555 2 6 0.000752898 -0.000652346 -0.000198046 3 6 -0.000118134 0.000345390 -0.000346780 4 6 0.000167852 0.000455166 0.000556312 5 6 -0.000125549 0.000830847 -0.000450986 6 6 -0.000968506 -0.000840370 -0.000197601 7 1 0.000029953 -0.000121192 -0.000017437 8 1 0.000100959 -0.000073406 -0.000308508 9 1 -0.000030956 0.000067583 -0.000343387 10 1 -0.000049114 -0.000081684 0.000300311 11 1 -0.000089835 -0.000103474 -0.000119865 12 1 -0.000011845 -0.000011636 0.000344795 13 1 -0.000097166 0.000118795 -0.000098569 14 1 -0.000030265 0.000070094 0.000086261 15 1 0.000048775 0.000039856 0.000188414 16 1 0.000068014 0.000169897 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968506 RMS 0.000341200 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 = 0.000000294 at pt 17 Maximum DWI gradient std dev = 0.103723675 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 18.00312 # 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 2.141768 1.013190 0.066405 2 6 0 1.584433 -0.132279 0.398140 3 6 0 0.672494 -0.929516 -0.502254 4 6 0 -0.756511 -1.077289 0.090336 5 6 0 -1.366082 0.272961 0.380688 6 6 0 -2.263097 0.867140 -0.377058 7 1 0 2.781420 1.549830 0.741230 8 1 0 1.764632 -0.553771 1.373324 9 1 0 -0.991374 0.776394 1.253463 10 1 0 -2.656968 0.403059 -1.263558 11 1 0 -2.642655 1.843633 -0.142953 12 1 0 1.979689 1.462193 -0.896366 13 1 0 1.089911 -1.921268 -0.655670 14 1 0 0.598736 -0.444482 -1.468465 15 1 0 -1.374672 -1.622141 -0.614627 16 1 0 -0.703558 -1.662600 1.003773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316348 0.000000 3 C 2.501249 1.509281 0.000000 4 C 3.573611 2.543188 1.554045 0.000000 5 C 3.598851 2.978265 2.526130 1.509655 0.000000 6 C 4.429541 4.050094 3.444030 2.503810 1.316003 7 H 1.073557 2.092840 3.484391 4.454478 4.354556 8 H 2.075002 1.077548 2.202667 2.876854 3.386765 9 H 3.358833 2.862175 2.959920 2.200947 1.074982 10 H 5.016864 4.586644 3.666149 2.763367 2.094482 11 H 4.860471 4.697370 4.337012 3.484789 2.090658 12 H 1.074617 2.091486 2.753971 3.861262 3.773503 13 H 3.199818 2.134372 1.086897 2.162891 3.452619 14 H 2.619462 2.133842 1.083634 2.160325 2.791882 15 H 4.446811 3.464345 2.164081 1.084417 2.140593 16 H 4.016763 2.818434 2.167728 1.086167 2.138590 6 7 8 9 10 6 C 0.000000 7 H 5.211889 0.000000 8 H 4.615780 2.420442 0.000000 9 H 2.069810 3.885171 3.062560 0.000000 10 H 1.075355 5.908495 5.236335 3.041213 0.000000 11 H 1.073502 5.503516 5.241262 2.411578 1.825161 12 H 4.315670 1.825423 3.043329 3.730858 4.770239 13 H 4.369841 4.106221 2.538131 3.905626 4.450968 14 H 3.331909 3.691089 3.073600 3.380515 3.370448 15 H 2.653726 5.401190 3.866341 3.064254 2.483310 16 H 3.276956 4.746968 2.730939 2.468577 3.636419 11 12 13 14 15 11 H 0.000000 12 H 4.698850 0.000000 13 H 5.326294 3.506772 0.000000 14 H 4.183189 2.422754 1.755786 0.000000 15 H 3.720464 4.565549 2.483008 2.451584 0.000000 16 H 4.167583 4.535931 2.457069 3.048236 1.752498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0584993 2.1579732 1.7960727 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3070969540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000212 -0.000033 0.000180 Rot= 1.000000 0.000057 -0.000215 -0.000076 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691456878 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=4698908. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 4.06D-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= 1.03D-03 8.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-06 4.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.51D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000343011 -0.000212983 0.000532810 2 6 0.000660140 -0.000557990 -0.000154689 3 6 -0.000057184 0.000276372 -0.000260131 4 6 0.000148550 0.000435660 0.000431609 5 6 -0.000141987 0.000795855 -0.000476299 6 6 -0.000897901 -0.000793782 -0.000088415 7 1 0.000024719 -0.000104467 -0.000018051 8 1 0.000079802 -0.000052264 -0.000269391 9 1 -0.000048842 0.000038515 -0.000361347 10 1 -0.000026612 -0.000050653 0.000327444 11 1 -0.000086857 -0.000096788 -0.000100275 12 1 0.000001192 -0.000023063 0.000301907 13 1 -0.000079712 0.000096687 -0.000074322 14 1 -0.000014790 0.000056684 0.000065472 15 1 0.000044247 0.000043017 0.000155934 16 1 0.000052225 0.000149200 -0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897901 RMS 0.000310487 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 = 0.000000379 at pt 15 Maximum DWI gradient std dev = 0.114646104 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 18.29348 # 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 2.148298 1.009245 0.076401 2 6 0 1.595118 -0.142042 0.394715 3 6 0 0.671191 -0.924185 -0.506577 4 6 0 -0.753514 -1.068366 0.096809 5 6 0 -1.365517 0.283603 0.372867 6 6 0 -2.281668 0.856181 -0.378780 7 1 0 2.796416 1.533763 0.752666 8 1 0 1.787619 -0.580431 1.359994 9 1 0 -0.976573 0.806633 1.227725 10 1 0 -2.689681 0.371342 -1.247644 11 1 0 -2.663680 1.834603 -0.157054 12 1 0 1.974411 1.475229 -0.876142 13 1 0 1.081008 -1.917133 -0.672002 14 1 0 0.592517 -0.430227 -1.467821 15 1 0 -1.374806 -1.623798 -0.597062 16 1 0 -0.692832 -1.641877 1.017277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316356 0.000000 3 C 2.501972 1.509211 0.000000 4 C 3.568949 2.542223 1.553914 0.000000 5 C 3.600186 2.991155 2.525936 1.509495 0.000000 6 C 4.455919 4.077280 3.450422 2.503062 1.316113 7 H 1.073550 2.092741 3.484793 4.450082 4.362205 8 H 2.074794 1.077499 2.201968 2.879422 3.415148 9 H 3.336378 2.864871 2.952737 2.200987 1.074997 10 H 5.056289 4.617403 3.677367 2.762074 2.094556 11 H 4.887827 4.727467 4.342171 3.484309 2.090848 12 H 1.074577 2.091532 2.755386 3.854619 3.759669 13 H 3.203577 2.133809 1.086858 2.162625 3.452604 14 H 2.622433 2.134784 1.083594 2.160345 2.780573 15 H 4.449577 3.464055 2.164197 1.084419 2.139866 16 H 3.998215 2.805674 2.167434 1.086213 2.138982 6 7 8 9 10 6 C 0.000000 7 H 5.246544 0.000000 8 H 4.652556 2.419987 0.000000 9 H 2.070407 3.871672 3.095512 0.000000 10 H 1.075392 5.953967 5.268003 3.041655 0.000000 11 H 1.073502 5.543532 5.286576 2.412606 1.825157 12 H 4.329526 1.825412 3.043178 3.685320 4.807321 13 H 4.368619 4.108647 2.532800 3.906597 4.448210 14 H 3.331936 3.693912 3.073657 3.355269 3.385825 15 H 2.649592 5.402874 3.862592 3.065197 2.476436 16 H 3.273174 4.725417 2.719698 2.473863 3.629094 11 12 13 14 15 11 H 0.000000 12 H 4.707242 0.000000 13 H 5.325728 3.513967 0.000000 14 H 4.177366 2.427031 1.755802 0.000000 15 H 3.716899 4.571555 2.474406 2.460324 0.000000 16 H 4.165239 4.518360 2.464941 3.048923 1.752571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1213471 2.1407321 1.7868394 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2051742973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000214 -0.000053 0.000197 Rot= 1.000000 0.000090 -0.000212 -0.000070 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691659525 A.U. after 10 cycles NFock= 10 Conv=0.57D-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= 4.04D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 8.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-06 4.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 1.56D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 1.02D-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 0.000337260 -0.000210168 0.000461244 2 6 0.000565052 -0.000468524 -0.000114321 3 6 -0.000009840 0.000220795 -0.000191931 4 6 0.000130447 0.000408133 0.000324711 5 6 -0.000163095 0.000759913 -0.000495478 6 6 -0.000813025 -0.000752086 0.000007543 7 1 0.000021253 -0.000089406 -0.000015813 8 1 0.000061050 -0.000037521 -0.000223779 9 1 -0.000070079 0.000007819 -0.000379633 10 1 0.000000260 -0.000018533 0.000354345 11 1 -0.000083125 -0.000089506 -0.000083113 12 1 0.000012115 -0.000028088 0.000252956 13 1 -0.000063570 0.000077382 -0.000055104 14 1 -0.000003549 0.000045620 0.000047392 15 1 0.000039449 0.000043972 0.000127791 16 1 0.000039396 0.000130196 -0.000016812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813025 RMS 0.000283401 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 = 0.000000417 at pt 13 Maximum DWI gradient std dev = 0.128609594 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 18.58383 # 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 2.155546 1.004899 0.086046 2 6 0 1.605345 -0.151203 0.391858 3 6 0 0.670650 -0.919338 -0.510291 4 6 0 -0.750593 -1.059146 0.102044 5 6 0 -1.364838 0.294426 0.363993 6 6 0 -2.301310 0.845110 -0.379110 7 1 0 2.811224 1.518185 0.763625 8 1 0 1.808215 -0.604751 1.347901 9 1 0 -0.960733 0.837061 1.199408 10 1 0 -2.724539 0.339571 -1.228724 11 1 0 -2.685702 1.825212 -0.169225 12 1 0 1.971785 1.486101 -0.856982 13 1 0 1.072901 -1.913605 -0.685775 14 1 0 0.588670 -0.417768 -1.467272 15 1 0 -1.374453 -1.624391 -0.581524 16 1 0 -0.683574 -1.621210 1.029178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316364 0.000000 3 C 2.502643 1.509159 0.000000 4 C 3.564574 2.541416 1.553844 0.000000 5 C 3.602101 3.003556 2.526026 1.509328 0.000000 6 C 4.483912 4.104751 3.458761 2.502483 1.316219 7 H 1.073540 2.092657 3.485174 4.445994 4.369987 8 H 2.074582 1.077441 2.201340 2.882037 3.441636 9 H 3.313448 2.865930 2.944388 2.200902 1.075023 10 H 5.097697 4.649198 3.691653 2.761125 2.094653 11 H 4.916885 4.757532 4.349020 3.483927 2.091006 12 H 1.074535 2.091566 2.756680 3.848293 3.747522 13 H 3.207101 2.133273 1.086815 2.162380 3.452533 14 H 2.625240 2.135662 1.083562 2.160496 2.770730 15 H 4.451934 3.463662 2.164398 1.084420 2.139148 16 H 3.980772 2.793965 2.167143 1.086271 2.139218 6 7 8 9 10 6 C 0.000000 7 H 5.281749 0.000000 8 H 4.687521 2.419558 0.000000 9 H 2.070974 3.857653 3.125370 0.000000 10 H 1.075424 6.000271 5.298735 3.042094 0.000000 11 H 1.073503 5.583965 5.329322 2.413528 1.825151 12 H 4.347249 1.825391 3.043012 3.640007 4.848524 13 H 4.369193 4.110926 2.527771 3.905860 4.448836 14 H 3.336307 3.696561 3.073671 3.329629 3.407025 15 H 2.645462 5.404175 3.858979 3.066208 2.469564 16 H 3.268498 4.705308 2.709941 2.479696 3.620542 11 12 13 14 15 11 H 0.000000 12 H 4.720189 0.000000 13 H 5.326600 3.520697 0.000000 14 H 4.175811 2.431087 1.755775 0.000000 15 H 3.713371 4.576937 2.466587 2.468672 0.000000 16 H 4.162032 4.501545 2.472198 3.049449 1.752622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1878809 2.1229277 1.7768799 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0941311233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000211 -0.000072 0.000215 Rot= 1.000000 0.000126 -0.000207 -0.000063 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691838941 A.U. after 10 cycles NFock= 10 Conv=0.45D-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= 4.04D-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= 1.02D-03 9.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 5.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 1.58D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does 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 0.000334734 -0.000204933 0.000396362 2 6 0.000472001 -0.000385865 -0.000078196 3 6 0.000024459 0.000178393 -0.000139847 4 6 0.000113671 0.000374801 0.000235561 5 6 -0.000189876 0.000722075 -0.000506791 6 6 -0.000716559 -0.000714111 0.000088307 7 1 0.000019246 -0.000076379 -0.000011898 8 1 0.000045234 -0.000028582 -0.000175484 9 1 -0.000094072 -0.000023614 -0.000395428 10 1 0.000030642 0.000013909 0.000378202 11 1 -0.000078838 -0.000082043 -0.000068376 12 1 0.000020629 -0.000027630 0.000201666 13 1 -0.000049296 0.000061207 -0.000040316 14 1 0.000004113 0.000036565 0.000032735 15 1 0.000034751 0.000043207 0.000103915 16 1 0.000029161 0.000112999 -0.000020413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722075 RMS 0.000259922 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 = 0.000000441 at pt 15 Maximum DWI gradient std dev = 0.146804851 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 18.87416 # 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 2.163637 1.000143 0.095240 2 6 0 1.614950 -0.159636 0.389677 3 6 0 0.670804 -0.914881 -0.513455 4 6 0 -0.747779 -1.049750 0.106040 5 6 0 -1.364128 0.305292 0.354099 6 6 0 -2.321831 0.833963 -0.378026 7 1 0 2.825899 1.503103 0.774141 8 1 0 1.825949 -0.626474 1.337458 9 1 0 -0.944173 0.867404 1.168603 10 1 0 -2.761104 0.307918 -1.206822 11 1 0 -2.708537 1.815506 -0.179422 12 1 0 1.972250 1.494674 -0.839294 13 1 0 1.065702 -1.910556 -0.697196 14 1 0 0.587002 -0.406898 -1.466863 15 1 0 -1.373663 -1.624120 -0.568004 16 1 0 -0.675703 -1.600732 1.039507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316373 0.000000 3 C 2.503273 1.509124 0.000000 4 C 3.560691 2.540717 1.553815 0.000000 5 C 3.604851 3.015349 2.526345 1.509158 0.000000 6 C 4.513427 4.132173 3.468813 2.502066 1.316319 7 H 1.073530 2.092585 3.485540 4.442363 4.378072 8 H 2.074373 1.077381 2.200777 2.884377 3.465801 9 H 3.290625 2.865422 2.934963 2.200702 1.075057 10 H 5.140780 4.681588 3.708638 2.760498 2.094762 11 H 4.947559 4.787233 4.357355 3.483641 2.091131 12 H 1.074496 2.091595 2.757877 3.842695 3.737677 13 H 3.210232 2.132765 1.086773 2.162149 3.452431 14 H 2.627871 2.136482 1.083539 2.160769 2.762250 15 H 4.454115 3.463189 2.164681 1.084420 2.138457 16 H 3.964599 2.783186 2.166833 1.086341 2.139308 6 7 8 9 10 6 C 0.000000 7 H 5.317364 0.000000 8 H 4.720153 2.419158 0.000000 9 H 2.071502 3.843586 3.151787 0.000000 10 H 1.075447 6.047089 5.327993 3.042517 0.000000 11 H 1.073505 5.624666 5.368963 2.414343 1.825140 12 H 4.369032 1.825365 3.042848 3.595920 4.893681 13 H 4.371457 4.112931 2.523224 3.903571 4.452617 14 H 3.344639 3.699035 3.073666 3.303638 3.433424 15 H 2.641455 5.405294 3.855334 3.067239 2.462896 16 H 3.262955 4.686729 2.701150 2.486048 3.610795 11 12 13 14 15 11 H 0.000000 12 H 4.737947 0.000000 13 H 5.328838 3.526700 0.000000 14 H 4.178177 2.434898 1.755713 0.000000 15 H 3.709975 4.582096 2.459520 2.476648 0.000000 16 H 4.157991 4.485876 2.478834 3.049845 1.752652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2579651 2.1046464 1.7662925 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9750990878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000202 -0.000089 0.000232 Rot= 1.000000 0.000163 -0.000200 -0.000054 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691997439 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.04D-02 3.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.59D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does 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 0.000333238 -0.000197464 0.000337323 2 6 0.000384772 -0.000310879 -0.000046985 3 6 0.000047158 0.000147589 -0.000100975 4 6 0.000098122 0.000337611 0.000163188 5 6 -0.000221487 0.000681195 -0.000508867 6 6 -0.000611845 -0.000677723 0.000152683 7 1 0.000018174 -0.000065428 -0.000007502 8 1 0.000032325 -0.000023875 -0.000128807 9 1 -0.000119364 -0.000054380 -0.000405698 10 1 0.000062882 0.000045469 0.000395924 11 1 -0.000074042 -0.000074680 -0.000055859 12 1 0.000026816 -0.000023559 0.000152278 13 1 -0.000037181 0.000048180 -0.000029218 14 1 0.000008944 0.000029182 0.000021736 15 1 0.000030419 0.000041198 0.000084018 16 1 0.000021070 0.000097565 -0.000023240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681195 RMS 0.000239636 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 = 0.000000472 at pt 15 Maximum DWI gradient std dev = 0.169783738 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 19.16450 # 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 2.172684 0.994978 0.103891 2 6 0 1.623814 -0.167240 0.388244 3 6 0 0.671564 -0.910696 -0.516127 4 6 0 -0.745102 -1.040290 0.108836 5 6 0 -1.363500 0.316057 0.343271 6 6 0 -2.343011 0.822775 -0.375567 7 1 0 2.840542 1.488484 0.784231 8 1 0 1.840499 -0.645452 1.328984 9 1 0 -0.927332 0.897358 1.135533 10 1 0 -2.798821 0.276568 -1.182109 11 1 0 -2.732015 1.805520 -0.187667 12 1 0 1.976133 1.500897 -0.823410 13 1 0 1.059468 -1.907826 -0.706523 14 1 0 0.587268 -0.397351 -1.466598 15 1 0 -1.372479 -1.623184 -0.556444 16 1 0 -0.669115 -1.580573 1.048322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316383 0.000000 3 C 2.503873 1.509104 0.000000 4 C 3.557501 2.540089 1.553807 0.000000 5 C 3.608716 3.026491 2.526851 1.508991 0.000000 6 C 4.544341 4.159235 3.480279 2.501793 1.316408 7 H 1.073520 2.092523 3.485895 4.439336 4.386685 8 H 2.074177 1.077326 2.200271 2.886172 3.487368 9 H 3.268625 2.863592 2.924639 2.200408 1.075097 10 H 5.185149 4.714093 3.727828 2.760148 2.094871 11 H 4.979764 4.816295 4.366929 3.483443 2.091226 12 H 1.074465 2.091630 2.759005 3.838207 3.730702 13 H 3.212832 2.132285 1.086732 2.161921 3.452318 14 H 2.630316 2.137246 1.083525 2.161151 2.755008 15 H 4.456343 3.462656 2.165035 1.084419 2.137808 16 H 3.949839 2.773218 2.166484 1.086422 2.139269 6 7 8 9 10 6 C 0.000000 7 H 5.353273 0.000000 8 H 4.750046 2.418786 0.000000 9 H 2.071987 3.830107 3.174677 0.000000 10 H 1.075460 6.094067 5.355277 3.042912 0.000000 11 H 1.073508 5.665553 5.405125 2.415056 1.825122 12 H 4.394931 1.825341 3.042698 3.554128 4.942452 13 H 4.375223 4.114546 2.519302 3.899949 4.459165 14 H 3.356425 3.701331 3.073666 3.277403 3.464202 15 H 2.637681 5.406426 3.851496 3.068236 2.456616 16 H 3.256603 4.669748 2.692838 2.492875 3.599922 11 12 13 14 15 11 H 0.000000 12 H 4.760632 0.000000 13 H 5.332306 3.531760 0.000000 14 H 4.184010 2.438439 1.755626 0.000000 15 H 3.706797 4.587413 2.453144 2.484282 0.000000 16 H 4.153173 4.471708 2.484869 3.050137 1.752659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3314009 2.0859610 1.7551813 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8489057367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000188 -0.000104 0.000246 Rot= 1.000000 0.000199 -0.000191 -0.000045 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692136960 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.04D-02 3.72D-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= 1.02D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-08 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.57D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does 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 0.000329702 -0.000188280 0.000283291 2 6 0.000306178 -0.000243426 -0.000020973 3 6 0.000060145 0.000125934 -0.000072385 4 6 0.000083599 0.000298116 0.000106057 5 6 -0.000255550 0.000636390 -0.000500778 6 6 -0.000502330 -0.000640539 0.000200267 7 1 0.000017460 -0.000056317 -0.000003573 8 1 0.000021912 -0.000021353 -0.000087563 9 1 -0.000144032 -0.000082909 -0.000408053 10 1 0.000094936 0.000074788 0.000405008 11 1 -0.000068667 -0.000067570 -0.000045277 12 1 0.000030989 -0.000018135 0.000108568 13 1 -0.000027260 0.000038025 -0.000021048 14 1 0.000011641 0.000023161 0.000014170 15 1 0.000026594 0.000038376 0.000067677 16 1 0.000014684 0.000083738 -0.000025388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640539 RMS 0.000221777 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 = 0.000000496 at pt 17 Maximum DWI gradient std dev = 0.197134568 at pt 185 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 19.45485 # 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 2.182774 0.989411 0.111931 2 6 0 1.631863 -0.173949 0.387596 3 6 0 0.672828 -0.906658 -0.518363 4 6 0 -0.742590 -1.030866 0.110503 5 6 0 -1.363085 0.326584 0.331628 6 6 0 -2.364624 0.811574 -0.371820 7 1 0 2.855275 1.474265 0.793902 8 1 0 1.851691 -0.661635 1.322676 9 1 0 -0.910693 0.926636 1.100525 10 1 0 -2.837089 0.245693 -1.154871 11 1 0 -2.755974 1.795273 -0.194040 12 1 0 1.983627 1.504796 -0.809561 13 1 0 1.054207 -1.905241 -0.714044 14 1 0 0.589191 -0.388838 -1.466457 15 1 0 -1.370939 -1.621766 -0.546746 16 1 0 -0.663693 -1.560848 1.055702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316397 0.000000 3 C 2.504452 1.509096 0.000000 4 C 3.555176 2.539511 1.553805 0.000000 5 C 3.613963 3.037002 2.527512 1.508835 0.000000 6 C 4.576513 4.185675 3.492837 2.501642 1.316485 7 H 1.073511 2.092470 3.486245 4.437043 4.396070 8 H 2.073999 1.077282 2.199812 2.887211 3.506214 9 H 3.248199 2.860794 2.913641 2.200049 1.075139 10 H 5.230385 4.746245 3.748677 2.760018 2.094972 11 H 5.013409 4.844508 4.377477 3.483321 2.091295 12 H 1.074443 2.091676 2.760090 3.835148 3.727060 13 H 3.214795 2.131823 1.086697 2.161687 3.452213 14 H 2.632562 2.137956 1.083519 2.161629 2.748876 15 H 4.458809 3.462079 2.165450 1.084417 2.137212 16 H 3.936610 2.763953 2.166088 1.086511 2.139120 6 7 8 9 10 6 C 0.000000 7 H 5.389380 0.000000 8 H 4.776920 2.418440 0.000000 9 H 2.072427 3.817909 3.194170 0.000000 10 H 1.075460 6.140856 5.380162 3.043271 0.000000 11 H 1.073511 5.706593 5.437592 2.415676 1.825096 12 H 4.424868 1.825321 3.042575 3.515648 4.994385 13 H 4.380252 4.115678 2.516100 3.895256 4.468001 14 H 3.371088 3.703446 3.073692 3.251079 3.498444 15 H 2.634227 5.407738 3.847328 3.069150 2.450881 16 H 3.249518 4.654416 2.684589 2.500119 3.588018 11 12 13 14 15 11 H 0.000000 12 H 4.788221 0.000000 13 H 5.336824 3.535718 0.000000 14 H 4.192793 2.441683 1.755518 0.000000 15 H 3.703901 4.593210 2.447382 2.491604 0.000000 16 H 4.147655 4.459337 2.490339 3.050346 1.752640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4079502 2.0669346 1.7436519 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7161420488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000170 -0.000118 0.000257 Rot= 1.000000 0.000232 -0.000181 -0.000036 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692258983 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.04D-02 3.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 1.60D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does 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 0.000320787 -0.000178031 0.000233630 2 6 0.000237945 -0.000182687 -0.000000258 3 6 0.000065372 0.000110621 -0.000051459 4 6 0.000069938 0.000257482 0.000062363 5 6 -0.000288930 0.000587366 -0.000482104 6 6 -0.000391070 -0.000600539 0.000231387 7 1 0.000016597 -0.000048654 -0.000000681 8 1 0.000013475 -0.000019095 -0.000054344 9 1 -0.000166222 -0.000107891 -0.000401355 10 1 0.000124895 0.000100723 0.000404196 11 1 -0.000062601 -0.000060756 -0.000036354 12 1 0.000033481 -0.000013400 0.000073115 13 1 -0.000019371 0.000030254 -0.000015108 14 1 0.000012770 0.000018224 0.000009471 15 1 0.000023306 0.000035100 0.000054394 16 1 0.000009628 0.000071281 -0.000026892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600539 RMS 0.000205415 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 = 0.000000348 at pt 25 Maximum DWI gradient std dev = 0.228081301 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 19.74520 # 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 2.193965 0.983449 0.119311 2 6 0 1.639060 -0.179724 0.387738 3 6 0 0.674493 -0.902643 -0.520214 4 6 0 -0.740267 -1.021559 0.111130 5 6 0 -1.363007 0.336755 0.319315 6 6 0 -2.386453 0.800387 -0.366909 7 1 0 2.870217 1.460371 0.803151 8 1 0 1.859482 -0.675045 1.318620 9 1 0 -0.894713 0.954986 1.063968 10 1 0 -2.875335 0.215440 -1.125473 11 1 0 -2.780270 1.784782 -0.198662 12 1 0 1.994803 1.506440 -0.797872 13 1 0 1.049888 -1.902641 -0.720043 14 1 0 0.592492 -0.381078 -1.466399 15 1 0 -1.369076 -1.620025 -0.538787 16 1 0 -0.659323 -1.541658 1.061740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316414 0.000000 3 C 2.505022 1.509098 0.000000 4 C 3.553849 2.538975 1.553796 0.000000 5 C 3.620810 3.046939 2.528304 1.508696 0.000000 6 C 4.609789 4.211278 3.506167 2.501587 1.316549 7 H 1.073503 2.092422 3.486594 4.435591 4.406449 8 H 2.073842 1.077251 2.199389 2.887352 3.522326 9 H 3.230034 2.857422 2.902211 2.199656 1.075182 10 H 5.276091 4.777627 3.770640 2.760049 2.095058 11 H 5.048391 4.871716 4.388739 3.483264 2.091343 12 H 1.074434 2.091739 2.761158 3.833754 3.727084 13 H 3.216045 2.131371 1.086669 2.161437 3.452133 14 H 2.634602 2.138614 1.083522 2.162189 2.743726 15 H 4.461663 3.461473 2.165908 1.084415 2.136672 16 H 3.924997 2.755305 2.165638 1.086607 2.138879 6 7 8 9 10 6 C 0.000000 7 H 5.425606 0.000000 8 H 4.800612 2.418117 0.000000 9 H 2.072824 3.807642 3.210520 0.000000 10 H 1.075448 6.187149 5.402319 3.043591 0.000000 11 H 1.073513 5.747771 5.466277 2.416220 1.825061 12 H 4.458660 1.825307 3.042486 3.481358 5.048985 13 H 4.386286 4.116257 2.513679 3.889756 4.478618 14 H 3.388046 3.705378 3.073761 3.224842 3.535235 15 H 2.631158 5.409367 3.842725 3.069940 2.445803 16 H 3.241788 4.640765 2.676077 2.507718 3.575193 11 12 13 14 15 11 H 0.000000 12 H 4.820565 0.000000 13 H 5.342193 3.538468 0.000000 14 H 4.204001 2.444612 1.755395 0.000000 15 H 3.701332 4.599739 2.442153 2.498640 0.000000 16 H 4.141525 4.448983 2.495288 3.050488 1.752592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4873612 2.0476261 1.7318071 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5772694566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000148 -0.000131 0.000265 Rot= 1.000000 0.000261 -0.000170 -0.000027 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692364510 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=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= 4.03D-02 3.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 5.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.62D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000303459 -0.000167237 0.000187966 2 6 0.000180810 -0.000127687 0.000015140 3 6 0.000064641 0.000098908 -0.000036088 4 6 0.000057079 0.000216492 0.000030283 5 6 -0.000318587 0.000534561 -0.000452943 6 6 -0.000280389 -0.000556399 0.000246987 7 1 0.000015235 -0.000041994 0.000000984 8 1 0.000006611 -0.000015698 -0.000030326 9 1 -0.000184565 -0.000128551 -0.000385806 10 1 0.000151350 0.000122592 0.000393591 11 1 -0.000055759 -0.000054219 -0.000028870 12 1 0.000034479 -0.000010753 0.000047060 13 1 -0.000013234 0.000024292 -0.000010814 14 1 0.000012758 0.000014119 0.000006932 15 1 0.000020499 0.000031639 0.000043661 16 1 0.000005612 0.000059936 -0.000027759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556399 RMS 0.000189706 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 = 0.000000517 at pt 21 Maximum DWI gradient std dev = 0.262470402 at pt 136 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 = 0.29036 NET REACTION COORDINATE UP TO THIS POINT = 20.03556 # 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 2.206283 0.977102 0.126005 2 6 0 1.645395 -0.184546 0.388645 3 6 0 0.676462 -0.898547 -0.521726 4 6 0 -0.738153 -1.012434 0.110814 5 6 0 -1.363368 0.346475 0.306484 6 6 0 -2.408308 0.789233 -0.360974 7 1 0 2.885471 1.446724 0.811973 8 1 0 1.863919 -0.685737 1.316810 9 1 0 -0.879783 0.982211 1.026276 10 1 0 -2.913053 0.185927 -1.094318 11 1 0 -2.804768 1.774058 -0.201676 12 1 0 2.009637 1.505912 -0.788381 13 1 0 1.046462 -1.899885 -0.724778 14 1 0 0.596912 -0.373823 -1.466382 15 1 0 -1.366922 -1.618084 -0.532447 16 1 0 -0.655902 -1.523094 1.066529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316436 0.000000 3 C 2.505588 1.509107 0.000000 4 C 3.553616 2.538481 1.553773 0.000000 5 C 3.629417 3.056368 2.529213 1.508580 0.000000 6 C 4.644017 4.235880 3.519979 2.501601 1.316600 7 H 1.073496 2.092376 3.486943 4.435057 4.417997 8 H 2.073707 1.077234 2.198990 2.886509 3.535760 9 H 3.214703 2.853842 2.890581 2.199258 1.075227 10 H 5.321913 4.807897 3.793226 2.760182 2.095124 11 H 5.084599 4.897812 4.400479 3.483258 2.091376 12 H 1.074436 2.091821 2.762225 3.834184 3.730976 13 H 3.216531 2.130920 1.086649 2.161164 3.452088 14 H 2.636432 2.139221 1.083530 2.162815 2.739449 15 H 4.465014 3.460851 2.166394 1.084411 2.136191 16 H 3.915057 2.747217 2.165134 1.086707 2.138567 6 7 8 9 10 6 C 0.000000 7 H 5.461886 0.000000 8 H 4.821040 2.417813 0.000000 9 H 2.073184 3.799847 3.224029 0.000000 10 H 1.075426 6.232691 5.421513 3.043875 0.000000 11 H 1.073516 5.789081 5.491178 2.416704 1.825019 12 H 4.496059 1.825301 3.042431 3.451954 5.105765 13 H 4.393079 4.116230 2.512065 3.883694 4.490538 14 H 3.406754 3.707128 3.073882 3.198874 3.573739 15 H 2.628511 5.411410 3.837624 3.070579 2.441450 16 H 3.233505 4.628816 2.667078 2.515610 3.561565 11 12 13 14 15 11 H 0.000000 12 H 4.857430 0.000000 13 H 5.348221 3.539944 0.000000 14 H 4.217144 2.447219 1.755259 0.000000 15 H 3.699114 4.607169 2.437380 2.505407 0.000000 16 H 4.134874 4.440796 2.499759 3.050574 1.752512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5693911 2.0280918 1.7197424 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4326916086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000122 -0.000143 0.000269 Rot= 1.000000 0.000287 -0.000158 -0.000018 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692454099 A.U. after 10 cycles NFock= 10 Conv=0.34D-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= 4.03D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-06 5.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.65D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 1.01D-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 0.000275317 -0.000156179 0.000146148 2 6 0.000134830 -0.000077562 0.000025232 3 6 0.000059486 0.000088429 -0.000024716 4 6 0.000045046 0.000175669 0.000008162 5 6 -0.000342054 0.000478901 -0.000413830 6 6 -0.000171805 -0.000507509 0.000248420 7 1 0.000013176 -0.000035932 0.000001484 8 1 0.000001119 -0.000010411 -0.000015529 9 1 -0.000198280 -0.000144629 -0.000362553 10 1 0.000173467 0.000140159 0.000374270 11 1 -0.000048115 -0.000047867 -0.000022657 12 1 0.000033981 -0.000010869 0.000030377 13 1 -0.000008553 0.000019583 -0.000007701 14 1 0.000011895 0.000010604 0.000005871 15 1 0.000018060 0.000028158 0.000034996 16 1 0.000002431 0.000049454 -0.000027975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507509 RMS 0.000174087 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 = 0.000000493 at pt 23 Maximum DWI gradient std dev = 0.302712195 at pt 134 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 20.32593 # 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 2.219731 0.970374 0.132002 2 6 0 1.650874 -0.188402 0.390282 3 6 0 0.678651 -0.894284 -0.522934 4 6 0 -0.736263 -1.003543 0.109644 5 6 0 -1.364250 0.355669 0.293288 6 6 0 -2.430025 0.778134 -0.354159 7 1 0 2.901119 1.433256 0.820355 8 1 0 1.865098 -0.693770 1.317181 9 1 0 -0.866213 1.008155 0.987865 10 1 0 -2.949828 0.157247 -1.061817 11 1 0 -2.829354 1.763116 -0.203219 12 1 0 2.028045 1.503288 -0.781068 13 1 0 1.043875 -1.896858 -0.728462 14 1 0 0.602223 -0.366868 -1.466364 15 1 0 -1.364502 -1.616032 -0.527624 16 1 0 -0.653346 -1.505244 1.070151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 C 2.506156 1.509122 0.000000 4 C 3.554539 2.538038 1.553729 0.000000 5 C 3.639890 3.065353 2.530226 1.508492 0.000000 6 C 4.679053 4.259356 3.534025 2.501662 1.316640 7 H 1.073489 2.092331 3.487296 4.435498 4.430843 8 H 2.073593 1.077232 2.198609 2.884646 3.546599 9 H 3.202652 2.850365 2.878957 2.198883 1.075275 10 H 5.367562 4.836788 3.816015 2.760366 2.095170 11 H 5.121921 4.922713 4.412493 3.483291 2.091400 12 H 1.074448 2.091921 2.763304 3.836531 3.738842 13 H 3.216218 2.130460 1.086640 2.160862 3.452089 14 H 2.638053 2.139779 1.083544 2.163492 2.735955 15 H 4.468930 3.460227 2.166891 1.084407 2.135768 16 H 3.906838 2.739657 2.164580 1.086808 2.138200 6 7 8 9 10 6 C 0.000000 7 H 5.498160 0.000000 8 H 4.838177 2.417522 0.000000 9 H 2.073510 3.794939 3.234974 0.000000 10 H 1.075395 6.277288 5.437588 3.044124 0.000000 11 H 1.073517 5.830509 5.512330 2.417141 1.824972 12 H 4.536793 1.825299 3.042411 3.427975 5.164288 13 H 4.400416 4.115562 2.511271 3.877282 4.503347 14 H 3.426741 3.708700 3.074059 3.173363 3.613228 15 H 2.626302 5.413938 3.831995 3.071052 2.437855 16 H 3.224757 4.618593 2.657456 2.523738 3.547251 11 12 13 14 15 11 H 0.000000 12 H 4.898545 0.000000 13 H 5.354736 3.540106 0.000000 14 H 4.231795 2.449507 1.755114 0.000000 15 H 3.697253 4.615601 2.432998 2.511901 0.000000 16 H 4.127791 4.434877 2.503783 3.050616 1.752399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6538252 2.0083841 1.7075424 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2827764946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000096 -0.000154 0.000269 Rot= 1.000000 0.000308 -0.000144 -0.000009 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692527934 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=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= 4.03D-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= 1.14D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-06 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.67D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 1.06D-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 0.000234656 -0.000144856 0.000108175 2 6 0.000099678 -0.000031752 0.000030024 3 6 0.000051103 0.000077312 -0.000016282 4 6 0.000033964 0.000135352 -0.000005407 5 6 -0.000357557 0.000421533 -0.000365665 6 6 -0.000066257 -0.000453755 0.000237219 7 1 0.000010330 -0.000030144 0.000001019 8 1 -0.000003006 -0.000003020 -0.000009286 9 1 -0.000207020 -0.000156172 -0.000333106 10 1 0.000190839 0.000153459 0.000347733 11 1 -0.000039684 -0.000041584 -0.000017582 12 1 0.000031820 -0.000013857 0.000022366 13 1 -0.000005064 0.000015663 -0.000005428 14 1 0.000010380 0.000007464 0.000005732 15 1 0.000015860 0.000024731 0.000027989 16 1 -0.000000042 0.000039624 -0.000027500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453755 RMS 0.000158361 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 = 0.000000457 at pt 27 Maximum DWI gradient std dev = 0.349308145 at pt 177 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 20.61630 # 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 2.234308 0.963262 0.137294 2 6 0 1.655506 -0.191272 0.392608 3 6 0 0.680990 -0.889781 -0.523862 4 6 0 -0.734614 -0.994932 0.107697 5 6 0 -1.365716 0.364274 0.279883 6 6 0 -2.451467 0.767107 -0.346608 7 1 0 2.917232 1.419908 0.828275 8 1 0 1.863114 -0.699161 1.319646 9 1 0 -0.854244 1.032690 0.949164 10 1 0 -2.985321 0.129484 -1.028394 11 1 0 -2.853921 1.751973 -0.203412 12 1 0 2.049941 1.498601 -0.775889 13 1 0 1.042082 -1.893468 -0.731257 14 1 0 0.608233 -0.360052 -1.466307 15 1 0 -1.361839 -1.613927 -0.524253 16 1 0 -0.651601 -1.488209 1.072663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316490 0.000000 3 C 2.506730 1.509143 0.000000 4 C 3.556670 2.537660 1.553660 0.000000 5 C 3.652300 3.073942 2.531337 1.508436 0.000000 6 C 4.714777 4.281607 3.548096 2.501751 1.316670 7 H 1.073483 2.092285 3.487652 4.436966 4.445081 8 H 2.073498 1.077243 2.198243 2.881752 3.554905 9 H 3.194231 2.847224 2.867516 2.198552 1.075323 10 H 5.412813 4.864094 3.838658 2.760561 2.095194 11 H 5.160254 4.946350 4.424608 3.483352 2.091420 12 H 1.074468 2.092040 2.764401 3.840856 3.750742 13 H 3.215072 2.129984 1.086640 2.160523 3.452144 14 H 2.639473 2.140288 1.083563 2.164209 2.733185 15 H 4.473457 3.459618 2.167380 1.084402 2.135399 16 H 3.900397 2.732630 2.163979 1.086910 2.137792 6 7 8 9 10 6 C 0.000000 7 H 5.534386 0.000000 8 H 4.852005 2.417243 0.000000 9 H 2.073808 3.793229 3.243548 0.000000 10 H 1.075359 6.320803 5.450438 3.044340 0.000000 11 H 1.073516 5.872040 5.529755 2.417542 1.824920 12 H 4.580616 1.825302 3.042422 3.409864 5.224185 13 H 4.408117 4.114218 2.511308 3.870694 4.516703 14 H 3.447604 3.710100 3.074289 3.148503 3.653087 15 H 2.624532 5.417004 3.825844 3.071350 2.435022 16 H 3.215633 4.610145 2.647147 2.532045 3.532368 11 12 13 14 15 11 H 0.000000 12 H 4.943662 0.000000 13 H 5.361596 3.538912 0.000000 14 H 4.247595 2.451487 1.754961 0.000000 15 H 3.695745 4.625083 2.428957 2.518104 0.000000 16 H 4.120360 4.431310 2.507374 3.050621 1.752252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7404906 1.9885464 1.6952784 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1278353190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000067 -0.000165 0.000266 Rot= 1.000000 0.000325 -0.000130 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692585902 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= 4.03D-02 4.21D-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= 1.18D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-06 5.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.71D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 1.07D-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 0.000180226 -0.000133185 0.000074161 2 6 0.000075050 0.000010056 0.000029525 3 6 0.000040395 0.000064151 -0.000010146 4 6 0.000024008 0.000095815 -0.000011526 5 6 -0.000363749 0.000363547 -0.000309598 6 6 0.000035520 -0.000395224 0.000214926 7 1 0.000006680 -0.000024394 -0.000000161 8 1 -0.000005626 0.000006398 -0.000010778 9 1 -0.000210560 -0.000163220 -0.000298836 10 1 0.000203153 0.000162488 0.000315363 11 1 -0.000030507 -0.000035229 -0.000013529 12 1 0.000027723 -0.000019542 0.000022185 13 1 -0.000002563 0.000012171 -0.000003758 14 1 0.000008346 0.000004515 0.000006115 15 1 0.000013775 0.000021357 0.000022318 16 1 -0.000001872 0.000030296 -0.000026261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395224 RMS 0.000142693 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 = 0.000000425 at pt 25 Maximum DWI gradient std dev = 0.413427728 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 20.90667 # 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 2.250032 0.955749 0.141862 2 6 0 1.659289 -0.193111 0.395586 3 6 0 0.683417 -0.884970 -0.524524 4 6 0 -0.733225 -0.986651 0.105028 5 6 0 -1.367824 0.372223 0.266441 6 6 0 -2.472518 0.756174 -0.338462 7 1 0 2.933888 1.406627 0.835694 8 1 0 1.858017 -0.701854 1.324130 9 1 0 -0.844085 1.055680 0.910653 10 1 0 -3.019246 0.102733 -0.994517 11 1 0 -2.878379 1.740645 -0.202350 12 1 0 2.075295 1.491817 -0.772817 13 1 0 1.041056 -1.889624 -0.733282 14 1 0 0.614779 -0.353239 -1.466176 15 1 0 -1.358949 -1.611798 -0.522327 16 1 0 -0.650639 -1.472132 1.074088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316523 0.000000 3 C 2.507309 1.509172 0.000000 4 C 3.560070 2.537372 1.553561 0.000000 5 C 3.666730 3.082158 2.532539 1.508412 0.000000 6 C 4.751108 4.302534 3.562008 2.501851 1.316690 7 H 1.073477 2.092238 3.488013 4.439524 4.460804 8 H 2.073422 1.077267 2.197893 2.877821 3.560674 9 H 3.189763 2.844583 2.856417 2.198280 1.075372 10 H 5.457499 4.889643 3.860851 2.760733 2.095193 11 H 5.199533 4.968638 4.436670 3.483433 2.091439 12 H 1.074495 2.092178 2.765518 3.847233 3.766778 13 H 3.213043 2.129486 1.086653 2.160139 3.452261 14 H 2.640699 2.140748 1.083586 2.164950 2.731112 15 H 4.478637 3.459046 2.167843 1.084396 2.135082 16 H 3.895837 2.726174 2.163336 1.087010 2.137357 6 7 8 9 10 6 C 0.000000 7 H 5.570544 0.000000 8 H 4.862467 2.416974 0.000000 9 H 2.074075 3.794979 3.249807 0.000000 10 H 1.075316 6.363146 5.459961 3.044521 0.000000 11 H 1.073514 5.913675 5.543409 2.417913 1.824864 12 H 4.627357 1.825307 3.042464 3.398097 5.285173 13 H 4.416031 4.112149 2.512203 3.864077 4.530319 14 H 3.468997 3.711334 3.074570 3.124524 3.692765 15 H 2.623191 5.420661 3.819197 3.071475 2.432934 16 H 3.206227 4.603577 2.636134 2.540466 3.517048 11 12 13 14 15 11 H 0.000000 12 H 4.992617 0.000000 13 H 5.368678 3.536291 0.000000 14 H 4.264241 2.453179 1.754800 0.000000 15 H 3.694581 4.635645 2.425225 2.523970 0.000000 16 H 4.112670 4.430210 2.510522 3.050597 1.752070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8292726 1.9686046 1.6830073 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9680542943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST2_Altered_Geometry_IRC_100.chk" B after Tr= -0.000037 -0.000175 0.000258 Rot= 1.000000 0.000337 -0.000114 0.000008 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692627669 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=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= 4.02D-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 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-06 5.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.75D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-15 1.07D-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 0.000110720 -0.000121296 0.000044367 2 6 0.000061134 0.000048126 0.000023730 3 6 0.000028050 0.000047836 -0.000005999 4 6 0.000015389 0.000057411 -0.000011017 5 6 -0.000359117 0.000305718 -0.000247013 6 6 0.000132399 -0.000331814 0.000183007 7 1 0.000002230 -0.000018514 -0.000001810 8 1 -0.000006501 0.000017766 -0.000019520 9 1 -0.000208345 -0.000165385 -0.000260567 10 1 0.000209709 0.000166802 0.000277970 11 1 -0.000020614 -0.000028643 -0.000010376 12 1 0.000021347 -0.000027805 0.000029374 13 1 -0.000000920 0.000008833 -0.000002537 14 1 0.000005896 0.000001605 0.000006754 15 1 0.000011697 0.000017969 0.000017755 16 1 -0.000003072 0.000021390 -0.000024117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359117 RMS 0.000127568 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 = 0.000000374 at pt 21 Maximum DWI gradient std dev = 0.512304303 at pt 341 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 21.19702 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001150 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602801 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29051 3 -0.00423 0.58095 4 -0.00886 0.87138 5 -0.01442 1.16181 6 -0.02045 1.45223 7 -0.02658 1.74266 8 -0.03256 2.03309 9 -0.03819 2.32351 10 -0.04333 2.61389 11 -0.04787 2.90418 12 -0.05180 3.19435 13 -0.05517 3.48444 14 -0.05806 3.77460 15 -0.06058 4.06489 16 -0.06278 4.35530 17 -0.06471 4.64575 18 -0.06641 4.93624 19 -0.06791 5.22674 20 -0.06922 5.51724 21 -0.07038 5.80773 22 -0.07140 6.09821 23 -0.07230 6.38867 24 -0.07311 6.67912 25 -0.07383 6.96957 26 -0.07450 7.26003 27 -0.07510 7.55050 28 -0.07566 7.84099 29 -0.07618 8.13150 30 -0.07667 8.42201 31 -0.07711 8.71253 32 -0.07753 9.00305 33 -0.07790 9.29356 34 -0.07825 9.58407 35 -0.07856 9.87457 36 -0.07885 10.16507 37 -0.07910 10.45556 38 -0.07933 10.74601 39 -0.07953 11.03634 40 -0.07971 11.32630 41 -0.07988 11.61557 42 -0.08006 11.90457 43 -0.08027 12.19419 44 -0.08052 12.48433 45 -0.08082 12.77470 46 -0.08117 13.06515 47 -0.08157 13.35563 48 -0.08200 13.64612 49 -0.08247 13.93662 50 -0.08296 14.22712 51 -0.08346 14.51762 52 -0.08398 14.80812 53 -0.08449 15.09861 54 -0.08500 15.38911 55 -0.08549 15.67960 56 -0.08596 15.97009 57 -0.08641 16.26057 58 -0.08683 16.55104 59 -0.08721 16.84149 60 -0.08756 17.13193 61 -0.08788 17.42235 62 -0.08817 17.71275 63 -0.08843 18.00312 64 -0.08866 18.29348 65 -0.08886 18.58383 66 -0.08904 18.87416 67 -0.08920 19.16450 68 -0.08934 19.45485 69 -0.08946 19.74520 70 -0.08956 20.03556 71 -0.08965 20.32593 72 -0.08973 20.61630 73 -0.08979 20.90667 74 -0.08983 21.19702 -------------------------------------------------------------------------- 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 2.250032 0.955749 0.141862 2 6 0 1.659289 -0.193111 0.395586 3 6 0 0.683417 -0.884970 -0.524524 4 6 0 -0.733225 -0.986651 0.105028 5 6 0 -1.367824 0.372223 0.266441 6 6 0 -2.472518 0.756174 -0.338462 7 1 0 2.933888 1.406627 0.835694 8 1 0 1.858017 -0.701854 1.324130 9 1 0 -0.844085 1.055680 0.910653 10 1 0 -3.019246 0.102733 -0.994517 11 1 0 -2.878379 1.740645 -0.202350 12 1 0 2.075295 1.491817 -0.772817 13 1 0 1.041056 -1.889624 -0.733282 14 1 0 0.614779 -0.353239 -1.466176 15 1 0 -1.358949 -1.611798 -0.522327 16 1 0 -0.650639 -1.472132 1.074088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316523 0.000000 3 C 2.507309 1.509172 0.000000 4 C 3.560070 2.537372 1.553561 0.000000 5 C 3.666730 3.082158 2.532539 1.508412 0.000000 6 C 4.751108 4.302534 3.562008 2.501851 1.316690 7 H 1.073477 2.092238 3.488013 4.439524 4.460804 8 H 2.073422 1.077267 2.197893 2.877821 3.560674 9 H 3.189763 2.844583 2.856417 2.198280 1.075372 10 H 5.457499 4.889643 3.860851 2.760733 2.095193 11 H 5.199533 4.968638 4.436670 3.483433 2.091439 12 H 1.074495 2.092178 2.765518 3.847233 3.766778 13 H 3.213043 2.129486 1.086653 2.160139 3.452261 14 H 2.640699 2.140748 1.083586 2.164950 2.731112 15 H 4.478637 3.459046 2.167843 1.084396 2.135082 16 H 3.895837 2.726174 2.163336 1.087010 2.137357 6 7 8 9 10 6 C 0.000000 7 H 5.570544 0.000000 8 H 4.862467 2.416974 0.000000 9 H 2.074075 3.794979 3.249807 0.000000 10 H 1.075316 6.363146 5.459961 3.044521 0.000000 11 H 1.073514 5.913675 5.543409 2.417913 1.824864 12 H 4.627357 1.825307 3.042464 3.398097 5.285173 13 H 4.416031 4.112149 2.512203 3.864077 4.530319 14 H 3.468997 3.711334 3.074570 3.124524 3.692765 15 H 2.623191 5.420661 3.819197 3.071475 2.432934 16 H 3.206227 4.603577 2.636134 2.540466 3.517048 11 12 13 14 15 11 H 0.000000 12 H 4.992617 0.000000 13 H 5.368678 3.536291 0.000000 14 H 4.264241 2.453179 1.754800 0.000000 15 H 3.694581 4.635645 2.425225 2.523970 0.000000 16 H 4.112670 4.430210 2.510522 3.050597 1.752070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8292726 1.9686046 1.6830073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17326 -11.16848 -11.16827 -11.16783 -11.15855 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04960 -0.97674 -0.86566 Alpha occ. eigenvalues -- -0.76641 -0.74700 -0.65335 -0.63734 -0.59997 Alpha occ. eigenvalues -- -0.59649 -0.54865 -0.52215 -0.50766 -0.47380 Alpha occ. eigenvalues -- -0.46450 -0.36960 -0.35242 Alpha virt. eigenvalues -- 0.18471 0.19572 0.29147 0.30100 0.30566 Alpha virt. eigenvalues -- 0.31013 0.33350 0.36011 0.36354 0.37454 Alpha virt. eigenvalues -- 0.38100 0.38883 0.43617 0.50445 0.52538 Alpha virt. eigenvalues -- 0.59888 0.60605 0.86535 0.87515 0.94231 Alpha virt. eigenvalues -- 0.94864 0.96909 1.01327 1.02876 1.04106 Alpha virt. eigenvalues -- 1.08978 1.10143 1.11533 1.11943 1.14143 Alpha virt. eigenvalues -- 1.17330 1.19459 1.29463 1.31544 1.34777 Alpha virt. eigenvalues -- 1.34904 1.38387 1.39947 1.40416 1.43550 Alpha virt. eigenvalues -- 1.44713 1.53289 1.59800 1.63985 1.65608 Alpha virt. eigenvalues -- 1.74126 1.76950 2.00827 2.08751 2.33304 Alpha virt. eigenvalues -- 2.48565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195527 0.541809 -0.079294 0.000506 0.000180 0.000061 2 C 0.541809 5.289620 0.270506 -0.091359 -0.000638 0.000190 3 C -0.079294 0.270506 5.455502 0.248762 -0.091691 0.000436 4 C 0.000506 -0.091359 0.248762 5.462489 0.266472 -0.080733 5 C 0.000180 -0.000638 -0.091691 0.266472 5.290623 0.543939 6 C 0.000061 0.000190 0.000436 -0.080733 0.543939 5.196374 7 H 0.395949 -0.051578 0.002584 -0.000072 0.000004 0.000000 8 H -0.041084 0.397842 -0.040489 0.000118 0.000151 0.000001 9 H 0.001599 0.004114 -0.001445 -0.039383 0.395292 -0.039155 10 H 0.000000 -0.000001 0.000018 -0.001859 -0.054717 0.399697 11 H 0.000001 0.000001 -0.000070 0.002663 -0.051701 0.396730 12 H 0.399420 -0.054323 -0.001813 0.000001 0.000086 0.000006 13 H 0.001167 -0.048430 0.386608 -0.044779 0.004126 -0.000026 14 H 0.001803 -0.048916 0.388819 -0.041662 -0.000300 0.001015 15 H -0.000049 0.003546 -0.037698 0.393781 -0.050369 0.001876 16 H 0.000177 -0.001321 -0.048413 0.383961 -0.047943 0.000939 7 8 9 10 11 12 1 C 0.395949 -0.041084 0.001599 0.000000 0.000001 0.399420 2 C -0.051578 0.397842 0.004114 -0.000001 0.000001 -0.054323 3 C 0.002584 -0.040489 -0.001445 0.000018 -0.000070 -0.001813 4 C -0.000072 0.000118 -0.039383 -0.001859 0.002663 0.000001 5 C 0.000004 0.000151 0.395292 -0.054717 -0.051701 0.000086 6 C 0.000000 0.000001 -0.039155 0.399697 0.396730 0.000006 7 H 0.466612 -0.002089 0.000035 0.000000 0.000000 -0.021377 8 H -0.002089 0.460485 0.000069 0.000000 0.000000 0.002296 9 H 0.000035 0.000069 0.442146 0.002187 -0.001948 0.000042 10 H 0.000000 0.000000 0.002187 0.472704 -0.021985 0.000000 11 H 0.000000 0.000000 -0.001948 -0.021985 0.467843 0.000000 12 H -0.021377 0.002296 0.000042 0.000000 0.000000 0.464688 13 H -0.000062 -0.000733 0.000012 -0.000002 0.000001 0.000054 14 H 0.000055 0.002209 0.000302 0.000057 -0.000012 0.002253 15 H 0.000001 -0.000039 0.002170 0.002384 0.000056 -0.000001 16 H 0.000001 0.001863 -0.000223 0.000073 -0.000065 0.000006 13 14 15 16 1 C 0.001167 0.001803 -0.000049 0.000177 2 C -0.048430 -0.048916 0.003546 -0.001321 3 C 0.386608 0.388819 -0.037698 -0.048413 4 C -0.044779 -0.041662 0.393781 0.383961 5 C 0.004126 -0.000300 -0.050369 -0.047943 6 C -0.000026 0.001015 0.001876 0.000939 7 H -0.000062 0.000055 0.000001 0.000001 8 H -0.000733 0.002209 -0.000039 0.001863 9 H 0.000012 0.000302 0.002170 -0.000223 10 H -0.000002 0.000057 0.002384 0.000073 11 H 0.000001 -0.000012 0.000056 -0.000065 12 H 0.000054 0.002253 -0.000001 0.000006 13 H 0.504404 -0.021916 -0.002100 -0.000516 14 H -0.021916 0.489666 -0.000840 0.003157 15 H -0.002100 -0.000840 0.491832 -0.023270 16 H -0.000516 0.003157 -0.023270 0.513978 Mulliken charges: 1 1 C -0.417773 2 C -0.211062 3 C -0.452321 4 C -0.458907 5 C -0.203514 6 C -0.421351 7 H 0.209938 8 H 0.219400 9 H 0.234185 10 H 0.201445 11 H 0.208486 12 H 0.208662 13 H 0.222192 14 H 0.224309 15 H 0.218718 16 H 0.217595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000827 2 C 0.008337 3 C -0.005820 4 C -0.022595 5 C 0.030671 6 C -0.011420 APT charges: 1 1 C -0.908277 2 C -0.576867 3 C -0.836297 4 C -0.912355 5 C -0.441208 6 C -0.944345 7 H 0.640598 8 H 0.471780 9 H 0.332018 10 H 0.498215 11 H 0.583789 12 H 0.352096 13 H 0.499224 14 H 0.356506 15 H 0.471663 16 H 0.413459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084417 2 C -0.105086 3 C 0.019434 4 C -0.027233 5 C -0.109190 6 C 0.137659 Electronic spatial extent (au): = 764.4569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1475 Y= -0.2987 Z= 0.0356 Tot= 0.3350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5346 YY= -37.4306 ZZ= -38.7433 XY= 0.5978 XZ= 2.1855 YZ= 0.0594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6318 YY= 1.4722 ZZ= 0.1595 XY= 0.5978 XZ= 2.1855 YZ= 0.0594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2404 YYY= 0.8077 ZZZ= 1.2952 XYY= 0.3210 XXY= 5.4778 XXZ= -1.4093 XZZ= 2.9702 YZZ= -0.9840 YYZ= 0.4470 XYZ= -1.6155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.4135 YYYY= -216.2762 ZZZZ= -97.1456 XXXY= 11.7097 XXXZ= 4.3004 YYYX= 1.5690 YYYZ= -4.4239 ZZZX= -23.2787 ZZZY= -7.5276 XXYY= -146.2740 XXZZ= -137.7497 YYZZ= -51.8335 XXYZ= 0.7196 YYXZ= -8.8509 ZZXY= 4.9817 N-N= 2.179680542943D+02 E-N=-9.741570410845D+02 KE= 2.312791332411D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.014 3.213 52.182 10.309 -3.133 40.547 This type of calculation cannot be archived. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 7 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 15:55:48 2016.