Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4676. 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 03-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------ chair TS IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54852 0.20004 0.19195 H 1.56045 1.26702 0.06748 H 2.48434 -0.27522 -0.045 C 0.74413 -0.35021 1.182 H 0.92109 -1.3711 1.47169 C -0.49113 0.21158 1.47967 H -1.11115 -0.25545 2.22478 H -0.60003 1.27923 1.4317 C -1.54852 -0.20004 -0.19195 H -1.56045 -1.26702 -0.06748 H -2.48434 0.27522 0.045 C -0.74413 0.35021 -1.182 H -0.92109 1.3711 -1.47169 C 0.49113 -0.21158 -1.47967 H 1.11115 0.25545 -2.22478 H 0.60003 -1.27923 -1.4317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267022 0.067483 3 1 0 2.484339 -0.275220 -0.044995 4 6 0 0.744129 -0.350211 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267022 -0.067483 11 1 0 -2.484339 0.275220 0.044995 12 6 0 -0.744129 0.350211 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074287 0.000000 3 H 1.075994 1.801315 0.000000 4 C 1.389254 2.126962 2.130605 0.000000 5 H 2.121298 3.056189 2.438251 1.075852 0.000000 6 C 2.412164 2.705030 3.378606 1.389271 2.121155 7 H 3.378418 3.756230 4.252033 2.130355 2.437578 8 H 2.705170 2.555173 3.756368 2.127018 3.056089 9 C 3.146283 3.447497 4.036237 2.677037 3.199696 10 H 3.447497 4.022382 4.164668 2.777196 2.921967 11 H 4.036237 4.164668 4.999884 3.479504 4.042618 12 C 2.677037 2.777196 3.479504 2.879933 3.574627 13 H 3.199696 2.921967 4.042618 3.574627 4.424569 14 C 2.020346 2.392358 2.456669 2.677259 3.199983 15 H 2.456609 2.545507 2.630347 3.479610 4.042983 16 H 2.392507 3.106984 2.545898 2.777640 2.922534 6 7 8 9 10 6 C 0.000000 7 H 1.075979 0.000000 8 H 1.074264 1.801518 0.000000 9 C 2.020346 2.456609 2.392507 0.000000 10 H 2.392358 2.545507 3.106984 1.074287 0.000000 11 H 2.456669 2.630347 2.545898 1.075994 1.801315 12 C 2.677259 3.479610 2.777640 1.389254 2.126962 13 H 3.199983 4.042983 2.922534 2.121298 3.056189 14 C 3.146676 4.036353 3.448075 2.412164 2.705030 15 H 4.036353 4.999818 4.164865 3.378418 3.756230 16 H 3.448075 4.164865 4.023054 2.705170 2.555173 11 12 13 14 15 11 H 0.000000 12 C 2.130605 0.000000 13 H 2.438251 1.075852 0.000000 14 C 3.378606 1.389271 2.121155 0.000000 15 H 4.252033 2.130355 2.437578 1.075979 0.000000 16 H 3.756368 2.127018 3.056089 1.074264 1.801518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5913415 4.0329521 2.4714413 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571284773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321947 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-02 1.12D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-10 6.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 4.05D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03229 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76464 -0.74764 -0.65473 -0.63085 -0.60675 Alpha occ. eigenvalues -- -0.57218 -0.52890 -0.50791 -0.50760 -0.50304 Alpha occ. eigenvalues -- -0.47892 -0.33716 -0.28107 Alpha virt. eigenvalues -- 0.14409 0.20681 0.28006 0.28795 0.30975 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34112 0.37761 0.38017 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41866 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57350 0.88004 0.88840 0.89356 Alpha virt. eigenvalues -- 0.93606 0.97956 0.98260 1.06969 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09164 1.12114 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28944 1.29565 1.31541 1.33176 Alpha virt. eigenvalues -- 1.34285 1.38374 1.40621 1.41963 1.43376 Alpha virt. eigenvalues -- 1.45978 1.48862 1.61254 1.62720 1.67663 Alpha virt. eigenvalues -- 1.77699 1.95847 2.00027 2.28258 2.30807 Alpha virt. eigenvalues -- 2.75449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373149 0.397059 0.387629 0.438458 -0.042374 -0.112915 2 H 0.397059 0.474545 -0.024099 -0.049800 0.002278 0.000553 3 H 0.387629 -0.024099 0.471727 -0.044397 -0.002376 0.003384 4 C 0.438458 -0.049800 -0.044397 5.303563 0.407661 0.438441 5 H -0.042374 0.002278 -0.002376 0.407661 0.468808 -0.042400 6 C -0.112915 0.000553 0.003384 0.438441 -0.042400 5.373171 7 H 0.003387 -0.000042 -0.000062 -0.044445 -0.002379 0.387638 8 H 0.000555 0.001861 -0.000042 -0.049784 0.002278 0.397059 9 C -0.018492 0.000461 0.000188 -0.055778 0.000216 0.093378 10 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021002 11 H 0.000188 -0.000011 0.000000 0.001083 -0.000016 -0.010586 12 C -0.055778 -0.006385 0.001083 -0.052515 0.000008 -0.055747 13 H 0.000216 0.000398 -0.000016 0.000008 0.000004 0.000214 14 C 0.093378 -0.021002 -0.010586 -0.055747 0.000214 -0.018477 15 H -0.010586 -0.000563 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020991 0.000959 -0.000564 -0.006380 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003387 0.000555 -0.018492 0.000461 0.000188 -0.055778 2 H -0.000042 0.001861 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000062 -0.000042 0.000188 -0.000011 0.000000 0.001083 4 C -0.044445 -0.049784 -0.055778 -0.006385 0.001083 -0.052515 5 H -0.002379 0.002278 0.000216 0.000398 -0.000016 0.000008 6 C 0.387638 0.397059 0.093378 -0.021002 -0.010586 -0.055747 7 H 0.471737 -0.024073 -0.010586 -0.000563 -0.000291 0.001083 8 H -0.024073 0.474464 -0.020991 0.000959 -0.000564 -0.006380 9 C -0.010586 -0.020991 5.373149 0.397059 0.387629 0.438458 10 H -0.000563 0.000959 0.397059 0.474545 -0.024099 -0.049800 11 H -0.000291 -0.000564 0.387629 -0.024099 0.471727 -0.044397 12 C 0.001083 -0.006380 0.438458 -0.049800 -0.044397 5.303563 13 H -0.000016 0.000397 -0.042374 0.002278 -0.002376 0.407661 14 C 0.000187 0.000460 -0.112915 0.000553 0.003384 0.438441 15 H 0.000000 -0.000011 0.003387 -0.000042 -0.000062 -0.044445 16 H -0.000011 -0.000005 0.000555 0.001861 -0.000042 -0.049784 13 14 15 16 1 C 0.000216 0.093378 -0.010586 -0.020991 2 H 0.000398 -0.021002 -0.000563 0.000959 3 H -0.000016 -0.010586 -0.000291 -0.000564 4 C 0.000008 -0.055747 0.001083 -0.006380 5 H 0.000004 0.000214 -0.000016 0.000397 6 C 0.000214 -0.018477 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042374 -0.112915 0.003387 0.000555 10 H 0.002278 0.000553 -0.000042 0.001861 11 H -0.002376 0.003384 -0.000062 -0.000042 12 C 0.407661 0.438441 -0.044445 -0.049784 13 H 0.468808 -0.042400 -0.002379 0.002278 14 C -0.042400 5.373171 0.387638 0.397059 15 H -0.002379 0.387638 0.471737 -0.024073 16 H 0.002278 0.397059 -0.024073 0.474464 Mulliken charges: 1 1 C -0.433346 2 H 0.223791 3 H 0.218432 4 C -0.225067 5 H 0.207298 6 C -0.433360 7 H 0.218436 8 H 0.223815 9 C -0.433346 10 H 0.223791 11 H 0.218432 12 C -0.225067 13 H 0.207298 14 C -0.433360 15 H 0.218436 16 H 0.223815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 4 C -0.017768 6 C 0.008891 9 C 0.008877 12 C -0.017768 14 C 0.008891 APT charges: 1 1 C -0.980270 2 H 0.401425 3 H 0.531983 4 C -0.373721 5 H 0.467406 6 C -0.980141 7 H 0.531849 8 H 0.401468 9 C -0.980270 10 H 0.401425 11 H 0.531983 12 C -0.373721 13 H 0.467406 14 C -0.980141 15 H 0.531849 16 H 0.401468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046861 4 C 0.093685 6 C -0.046824 9 C -0.046861 12 C 0.093685 14 C -0.046824 Electronic spatial extent (au): = 569.9074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1907 YY= -36.6902 ZZ= -42.0152 XY= -0.8706 XZ= -4.0335 YZ= -1.3718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7747 YY= 2.2752 ZZ= -3.0498 XY= -0.8706 XZ= -4.0335 YZ= -1.3718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.2487 YYYY= -86.6615 ZZZZ= -369.5381 XXXY= -2.1666 XXXZ= -17.9487 YYYX= 2.7198 YYYZ= 3.2518 ZZZX= -26.4477 ZZZY= -3.7479 XXYY= -69.6322 XXZZ= -120.7260 YYZZ= -71.4159 XXYZ= -1.1526 YYXZ= -1.7860 ZZXY= -0.1205 N-N= 2.317571284773D+02 E-N=-1.001854555234D+03 KE= 2.312266536654D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.404 -4.514 46.690 -2.773 -6.952 64.860 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048374 0.000158453 -0.000018146 2 1 -0.000008259 -0.000017569 -0.000048118 3 1 -0.000013750 -0.000044086 0.000067569 4 6 -0.000072771 -0.000182416 -0.000107969 5 1 0.000015166 -0.000009023 -0.000008739 6 6 0.000007639 0.000096962 -0.000008964 7 1 0.000036981 -0.000001612 0.000034943 8 1 -0.000058454 -0.000010887 -0.000022794 9 6 -0.000048374 -0.000158453 0.000018146 10 1 0.000008259 0.000017569 0.000048118 11 1 0.000013750 0.000044086 -0.000067569 12 6 0.000072771 0.000182416 0.000107969 13 1 -0.000015166 0.000009023 0.000008739 14 6 -0.000007639 -0.000096962 0.000008964 15 1 -0.000036981 0.000001612 -0.000034943 16 1 0.000058454 0.000010887 0.000022794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182416 RMS 0.000065818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539226 0.197976 0.170716 2 1 0 1.568180 1.269252 0.075199 3 1 0 2.483527 -0.273053 -0.044222 4 6 0 0.738260 -0.350177 1.185705 5 1 0 0.918643 -1.371093 1.473224 6 6 0 -0.475944 0.213603 1.497183 7 1 0 -1.112206 -0.257599 2.225200 8 1 0 -0.603697 1.276982 1.421397 9 6 0 -1.557817 -0.202094 -0.213177 10 1 0 -1.552712 -1.264791 -0.059766 11 1 0 -2.485151 0.277386 0.045769 12 6 0 -0.749998 0.350244 -1.178298 13 1 0 -0.923528 1.371115 -1.470162 14 6 0 0.506314 -0.209555 -1.462153 15 1 0 1.110087 0.253305 -2.224358 16 1 0 0.596371 -1.281482 -1.442004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075915 0.000000 3 H 1.076927 1.797450 0.000000 4 C 1.404358 2.131793 2.136499 0.000000 5 H 2.131579 3.057416 2.440737 1.075860 0.000000 6 C 2.412607 2.704603 3.372126 1.374467 2.111092 7 H 3.385047 3.760086 4.252036 2.124464 2.435094 8 H 2.705655 2.555260 3.752545 2.122273 3.054914 9 C 3.146283 3.466969 4.045496 2.692725 3.216109 10 H 3.428249 4.022382 4.156322 2.763381 2.910147 11 H 4.027098 4.173027 4.999884 3.476157 4.042390 12 C 2.661497 2.791017 3.482859 2.879933 3.574623 13 H 3.183377 2.933790 4.042847 3.574635 4.424569 14 C 1.974652 2.382831 2.433913 2.661715 3.183649 15 H 2.433845 2.555379 2.629902 3.482955 4.043196 16 H 2.382989 3.122910 2.555794 2.791472 2.934355 6 7 8 9 10 6 C 0.000000 7 H 1.075578 0.000000 8 H 1.073703 1.805442 0.000000 9 C 2.066055 2.479381 2.402049 0.000000 10 H 2.401910 2.535656 3.091130 1.073725 0.000000 11 H 2.479432 2.630799 2.536023 1.075594 1.805239 12 C 2.692950 3.476272 2.763812 1.374449 2.122217 13 H 3.216411 4.042772 2.910715 2.111237 3.055010 14 C 3.146676 4.027218 3.428815 2.412599 2.705513 15 H 4.045608 4.999818 4.156500 3.371935 3.752409 16 H 3.467558 4.173243 4.023054 2.704740 2.555272 11 12 13 14 15 11 H 0.000000 12 C 2.124713 0.000000 13 H 2.435765 1.075860 0.000000 14 C 3.385233 1.404374 2.131438 0.000000 15 H 4.252033 2.136247 2.440061 1.076911 0.000000 16 H 3.760227 2.131849 3.057312 1.075893 1.797653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912482 4.0321186 2.4711122 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7559540779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000010 0.000000 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620547100 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 7.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 4.14D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004778576 -0.000741279 -0.012032743 2 1 0.000253355 -0.000291123 0.000241511 3 1 -0.000174148 0.000122558 0.000174304 4 6 -0.003055209 -0.000519602 0.001823911 5 1 -0.000070831 0.000003781 0.000104931 6 6 0.007797118 0.001633469 0.010024774 7 1 0.000144324 -0.000015290 0.000035895 8 1 -0.000200765 -0.000481995 -0.000544860 9 6 -0.005767614 -0.001706990 -0.011320969 10 1 0.000421682 0.000486876 0.000398360 11 1 0.000059622 0.000057284 -0.000164604 12 6 -0.002951537 0.000554262 0.001966611 13 1 -0.000155290 -0.000002760 0.000036810 14 6 0.008769814 0.000779205 0.009530964 15 1 -0.000203351 -0.000162751 0.000065125 16 1 -0.000088593 0.000284354 -0.000340017 ------------------------------------------------------------------- Cartesian Forces: Max 0.012032743 RMS 0.003798157 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 = 0.000006104 at pt 1 Maximum DWI gradient std dev = 0.024434808 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 1.530241 0.195896 0.149160 2 1 0 1.574243 1.269834 0.080452 3 1 0 2.482720 -0.270772 -0.042352 4 6 0 0.732590 -0.350683 1.188908 5 1 0 0.917357 -1.370932 1.475882 6 6 0 -0.461446 0.215834 1.515157 7 1 0 -1.111274 -0.258715 2.228104 8 1 0 -0.608080 1.273385 1.409948 9 6 0 -1.567875 -0.204402 -0.233996 10 1 0 -1.544385 -1.261252 -0.050992 11 1 0 -2.487192 0.278896 0.043574 12 6 0 -0.755348 0.350813 -1.174549 13 1 0 -0.926748 1.370979 -1.469982 14 6 0 0.521914 -0.207460 -1.444728 15 1 0 1.108205 0.250661 -2.224512 16 1 0 0.594246 -1.282047 -1.449560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077033 0.000000 3 H 1.077809 1.792730 0.000000 4 C 1.419885 2.136148 2.141341 0.000000 5 H 2.142608 3.058164 2.442488 1.075825 0.000000 6 C 2.415194 2.704316 3.366115 1.361287 2.102491 7 H 3.392091 3.763093 4.251106 2.118542 2.432736 8 H 2.706101 2.555407 3.747884 2.117511 3.053476 9 C 3.147279 3.484989 4.055668 2.708910 3.234324 10 H 3.408323 4.018646 4.147131 2.747927 2.898887 11 H 4.019677 4.180738 5.000954 3.474933 4.045292 12 C 2.645774 2.801182 3.486161 2.879581 3.575909 13 H 3.168475 2.944322 4.044495 3.575922 4.426840 14 C 1.928704 2.369804 2.411519 2.645928 3.168597 15 H 2.411521 2.562960 2.631161 3.486279 4.044614 16 H 2.369875 3.132639 2.563054 2.801445 2.944573 6 7 8 9 10 6 C 0.000000 7 H 1.075066 0.000000 8 H 1.072839 1.808290 0.000000 9 C 2.111947 2.504670 2.409899 0.000000 10 H 2.409847 2.527241 3.071709 1.072835 0.000000 11 H 2.504632 2.637111 2.527261 1.075066 1.808282 12 C 2.709080 3.475091 2.748172 1.361287 2.117478 13 H 3.234489 4.045466 2.899150 2.102505 3.053465 14 C 3.147554 4.019904 3.408660 2.415181 2.706025 15 H 4.055878 5.001135 4.147397 3.366102 3.747840 16 H 3.485352 4.181055 4.019030 2.704382 2.555419 11 12 13 14 15 11 H 0.000000 12 C 2.118555 0.000000 13 H 2.432793 1.075824 0.000000 14 C 3.392094 1.419882 2.142599 0.000000 15 H 4.251105 2.141328 2.442429 1.077811 0.000000 16 H 3.763144 2.136180 3.058167 1.077029 1.792735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886637 4.0301023 2.4694252 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7412634966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000009 0.000000 0.000006 Rot= 1.000000 0.000046 0.000000 -0.000023 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623969132 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 7.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 4.32D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009045822 -0.002168757 -0.021511143 2 1 0.000393789 -0.000244167 0.000366274 3 1 -0.000257282 0.000254613 0.000076263 4 6 -0.004810352 -0.000666856 0.002928868 5 1 -0.000093093 0.000028718 0.000248792 6 6 0.013792437 0.002773672 0.018324253 7 1 0.000204010 -0.000015354 0.000296580 8 1 -0.000249995 -0.000642399 -0.000864780 9 6 -0.010648554 -0.002794740 -0.020326046 10 1 0.000673882 0.000636577 0.000594263 11 1 -0.000178442 0.000017523 -0.000311285 12 6 -0.004716084 0.000718291 0.003081408 13 1 -0.000266593 -0.000025912 -0.000021625 14 6 0.015543362 0.002142461 0.017425575 15 1 -0.000181086 -0.000254926 0.000201552 16 1 -0.000160179 0.000241254 -0.000508947 ------------------------------------------------------------------- Cartesian Forces: Max 0.021511143 RMS 0.006824236 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 = 0.000017042 at pt 18 Maximum DWI gradient std dev = 0.017240755 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.62865 # 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 1.520949 0.193434 0.127549 2 1 0 1.578500 1.269283 0.084013 3 1 0 2.480887 -0.268391 -0.042373 4 6 0 0.727792 -0.351337 1.191762 5 1 0 0.916857 -1.370641 1.479107 6 6 0 -0.447476 0.218331 1.533661 7 1 0 -1.108826 -0.258903 2.233541 8 1 0 -0.611526 1.269307 1.399694 9 6 0 -1.578604 -0.206921 -0.254559 10 1 0 -1.536614 -1.257207 -0.043498 11 1 0 -2.491040 0.279112 0.039033 12 6 0 -0.759990 0.351519 -1.171447 13 1 0 -0.929889 1.370710 -1.470906 14 6 0 0.537445 -0.205028 -1.427041 15 1 0 1.107423 0.248275 -2.222830 16 1 0 0.592860 -1.281508 -1.454892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078266 0.000000 3 H 1.078721 1.787377 0.000000 4 C 1.434721 2.139444 2.145534 0.000000 5 H 2.153594 3.058309 2.444596 1.075775 0.000000 6 C 2.419188 2.703805 3.360967 1.350064 2.095044 7 H 3.399342 3.765308 4.250402 2.113531 2.430745 8 H 2.706160 2.554845 3.742605 2.112698 3.051489 9 C 3.148574 3.501588 4.065497 2.726199 3.253792 10 H 3.388555 4.012897 4.137400 2.733862 2.889760 11 H 4.013880 4.188511 5.002644 3.476655 4.050834 12 C 2.629651 2.808382 3.487461 2.879628 3.578140 13 H 3.153988 2.952977 4.044842 3.578149 4.430355 14 C 1.882233 2.353863 2.387109 2.629785 3.154093 15 H 2.387109 2.566300 2.628258 3.487563 4.044940 16 H 2.353916 3.137873 2.566371 2.808594 2.953179 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.072106 1.810534 0.000000 9 C 2.158245 2.532595 2.418893 0.000000 10 H 2.418856 2.522800 3.053172 1.072105 0.000000 11 H 2.532541 2.648743 2.522788 1.074693 1.810529 12 C 2.726356 3.476815 2.734071 1.350062 2.112679 13 H 3.253940 4.050998 2.889979 2.095054 3.051484 14 C 3.148819 4.014097 3.388839 2.419169 2.706103 15 H 4.065690 5.002823 4.137629 3.360957 3.742579 16 H 3.501895 4.188794 4.013211 2.703847 2.554855 11 12 13 14 15 11 H 0.000000 12 C 2.113537 0.000000 13 H 2.430781 1.075775 0.000000 14 C 3.399336 1.434716 2.153588 0.000000 15 H 4.250402 2.145530 2.444563 1.078721 0.000000 16 H 3.765340 2.139467 3.058313 1.078265 1.787383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5852436 4.0261338 2.4665549 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7190504151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000009 0.000000 0.000007 Rot= 1.000000 0.000059 0.000000 -0.000037 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=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628962298 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 9.50D-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= 1.51D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 7.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 4.60D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011980219 -0.003248206 -0.027397387 2 1 0.000310713 -0.000318882 0.000207068 3 1 -0.000374570 0.000276299 -0.000084493 4 6 -0.005190389 -0.001131531 0.003035473 5 1 -0.000003111 0.000044161 0.000372562 6 6 0.017081706 0.003813871 0.024076262 7 1 0.000448050 0.000079058 0.000769399 8 1 -0.000270418 -0.000730574 -0.000965054 9 6 -0.014433083 -0.003833123 -0.025761600 10 1 0.000757599 0.000727117 0.000654595 11 1 -0.000502071 -0.000077150 -0.000734337 12 6 -0.004971154 0.001188401 0.003374822 13 1 -0.000339156 -0.000042190 -0.000156733 14 6 0.019604256 0.003210311 0.022600576 15 1 -0.000086734 -0.000275106 0.000376642 16 1 -0.000051418 0.000317544 -0.000367795 ------------------------------------------------------------------- Cartesian Forces: Max 0.027397387 RMS 0.008736419 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 = 0.000017510 at pt 28 Maximum DWI gradient std dev = 0.010883364 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94293 # 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 1.511353 0.190650 0.106124 2 1 0 1.580682 1.267640 0.084959 3 1 0 2.477904 -0.266333 -0.044202 4 6 0 0.723885 -0.352247 1.193956 5 1 0 0.917533 -1.370225 1.482762 6 6 0 -0.434045 0.221175 1.552748 7 1 0 -1.103904 -0.257838 2.242843 8 1 0 -0.614259 1.265005 1.391122 9 6 0 -1.590090 -0.209779 -0.274883 10 1 0 -1.530041 -1.252930 -0.037373 11 1 0 -2.497328 0.278067 0.030600 12 6 0 -0.763649 0.352471 -1.168868 13 1 0 -0.932909 1.370308 -1.473083 14 6 0 0.552680 -0.202273 -1.409165 15 1 0 1.107777 0.246222 -2.219333 16 1 0 0.592952 -1.279875 -1.457251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079427 0.000000 3 H 1.079654 1.781787 0.000000 4 C 1.448524 2.141964 2.148720 0.000000 5 H 2.164275 3.058096 2.446416 1.075727 0.000000 6 C 2.424505 2.703446 3.356689 1.341024 2.089070 7 H 3.406799 3.767034 4.249705 2.109476 2.429267 8 H 2.706231 2.554180 3.737195 2.108319 3.049463 9 C 3.150311 3.516540 4.074922 2.744497 3.274771 10 H 3.369658 4.005601 4.127595 2.721687 2.883606 11 H 4.010345 4.196710 5.005487 3.482370 4.060408 12 C 2.612934 2.811673 3.486468 2.879639 3.581228 13 H 3.140048 2.959083 4.044000 3.581236 4.435276 14 C 1.835632 2.334489 2.360872 2.613052 3.140139 15 H 2.360871 2.564507 2.621290 3.486557 4.044082 16 H 2.334533 3.137491 2.564570 2.811856 2.959255 6 7 8 9 10 6 C 0.000000 7 H 1.074428 0.000000 8 H 1.071533 1.812245 0.000000 9 C 2.205085 2.564689 2.429570 0.000000 10 H 2.429543 2.524121 3.036323 1.071532 0.000000 11 H 2.564626 2.668865 2.524087 1.074427 1.812241 12 C 2.744644 3.482531 2.721872 1.341022 2.108305 13 H 3.274908 4.060566 2.883798 2.089078 3.049460 14 C 3.150534 4.010551 3.369905 2.424483 2.706181 15 H 4.075100 5.005659 4.127797 3.356682 3.737176 16 H 3.516812 4.196972 4.005871 2.703475 2.554188 11 12 13 14 15 11 H 0.000000 12 C 2.109479 0.000000 13 H 2.429292 1.075726 0.000000 14 C 3.406786 1.448517 2.164270 0.000000 15 H 4.249705 2.148720 2.446396 1.079654 0.000000 16 H 3.767056 2.141981 3.058099 1.079426 1.781793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5809831 4.0199970 2.4625469 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6860976340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000005 0.000000 0.000003 Rot= 1.000000 0.000082 0.000000 -0.000052 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634828999 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-10 7.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-12 4.71D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013554383 -0.004030296 -0.029600532 2 1 0.000097936 -0.000399579 -0.000081571 3 1 -0.000518691 0.000248779 -0.000332674 4 6 -0.004556173 -0.001551095 0.002413497 5 1 0.000153262 0.000064242 0.000450618 6 6 0.018196723 0.004584164 0.027200034 7 1 0.000787286 0.000228233 0.001370803 8 1 -0.000220231 -0.000756666 -0.000822258 9 6 -0.016778254 -0.004595155 -0.028107029 10 1 0.000651415 0.000753675 0.000547901 11 1 -0.000900627 -0.000226544 -0.001298486 12 6 -0.004132697 0.001599705 0.003067028 13 1 -0.000342190 -0.000063146 -0.000331574 14 6 0.020922674 0.003992299 0.024963587 15 1 0.000075422 -0.000247187 0.000613427 16 1 0.000118528 0.000398571 -0.000052772 ------------------------------------------------------------------- Cartesian Forces: Max 0.029600532 RMS 0.009579778 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 = 0.000014768 at pt 33 Maximum DWI gradient std dev = 0.007884411 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # 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 1.501520 0.187594 0.085243 2 1 0 1.580718 1.265142 0.083287 3 1 0 2.473746 -0.264677 -0.048103 4 6 0 0.720860 -0.353377 1.195441 5 1 0 0.919602 -1.369634 1.486714 6 6 0 -0.421026 0.224345 1.572406 7 1 0 -1.095953 -0.255376 2.256797 8 1 0 -0.616202 1.260682 1.384885 9 6 0 -1.602272 -0.212956 -0.295077 10 1 0 -1.525227 -1.248626 -0.032964 11 1 0 -2.506525 0.275620 0.017439 12 6 0 -0.766285 0.353632 -1.166782 13 1 0 -0.935597 1.369720 -1.476646 14 6 0 0.567324 -0.199242 -1.391312 15 1 0 1.109498 0.244573 -2.213886 16 1 0 0.594494 -1.277384 -1.456558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080457 0.000000 3 H 1.080533 1.776262 0.000000 4 C 1.461033 2.143792 2.151017 0.000000 5 H 2.174329 3.057569 2.447847 1.075694 0.000000 6 C 2.430882 2.703279 3.353341 1.334080 2.084561 7 H 3.414489 3.768380 4.249164 2.106393 2.428386 8 H 2.706535 2.553553 3.732017 2.104474 3.047560 9 C 3.152556 3.529782 4.083820 2.763748 3.297352 10 H 3.352298 3.997430 4.118272 2.712077 2.881190 11 H 4.009585 4.205835 5.009921 3.492755 4.074797 12 C 2.595781 2.811041 3.483037 2.879507 3.585095 13 H 3.126733 2.962461 4.041733 3.585102 4.441545 14 C 1.789575 2.312105 2.333010 2.595885 3.126812 15 H 2.333007 2.557463 2.609813 3.483115 4.041802 16 H 2.312143 3.131805 2.557520 2.811201 2.962609 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071099 1.813512 0.000000 9 C 2.252569 2.601964 2.442583 0.000000 10 H 2.442563 2.532554 3.022127 1.071098 0.000000 11 H 2.601895 2.699332 2.532504 1.074266 1.813508 12 C 2.763887 3.492916 2.712244 1.334078 2.104464 13 H 3.297481 4.074953 2.881364 2.084567 3.047559 14 C 3.152758 4.009780 3.352518 2.430857 2.706490 15 H 4.083983 5.010086 4.118454 3.353335 3.732002 16 H 3.530027 4.206080 3.997669 2.703298 2.553559 11 12 13 14 15 11 H 0.000000 12 C 2.106395 0.000000 13 H 2.428406 1.075693 0.000000 14 C 3.414472 1.461026 2.174326 0.000000 15 H 4.249164 2.151019 2.447834 1.080533 0.000000 16 H 3.768395 2.143805 3.057571 1.080456 1.776268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763528 4.0109818 2.4573307 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6403542616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000003 0.000000 -0.000002 Rot= 1.000000 0.000106 -0.000001 -0.000067 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640981223 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 8.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 6.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 4.13D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013882986 -0.004385181 -0.028707266 2 1 -0.000145478 -0.000446464 -0.000373711 3 1 -0.000632709 0.000194441 -0.000584189 4 6 -0.003470582 -0.001807331 0.001480120 5 1 0.000333673 0.000089761 0.000478737 6 6 0.017978541 0.004981616 0.028154942 7 1 0.001168016 0.000391434 0.001980733 8 1 -0.000134617 -0.000717142 -0.000515200 9 6 -0.017736049 -0.004985192 -0.028318054 10 1 0.000411321 0.000715182 0.000338881 11 1 -0.001289038 -0.000390049 -0.001903794 12 6 -0.002820239 0.001842416 0.002486903 13 1 -0.000289991 -0.000089978 -0.000506502 14 6 0.019978239 0.004353567 0.024872310 15 1 0.000253783 -0.000192975 0.000824188 16 1 0.000278116 0.000445894 0.000291899 ------------------------------------------------------------------- Cartesian Forces: Max 0.028707266 RMS 0.009580093 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= -0.0033175436 Current lowest Hessian eigenvalue = 0.0004378045 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006454785 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57144 # 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 1.491614 0.184391 0.065384 2 1 0 1.578754 1.262103 0.079362 3 1 0 2.468586 -0.263406 -0.053958 4 6 0 0.718643 -0.354665 1.196255 5 1 0 0.923222 -1.368794 1.490846 6 6 0 -0.408178 0.227783 1.592657 7 1 0 -1.084425 -0.251469 2.275960 8 1 0 -0.617337 1.256508 1.381521 9 6 0 -1.615062 -0.216396 -0.315371 10 1 0 -1.522658 -1.244463 -0.030519 11 1 0 -2.518900 0.271722 -0.001186 12 6 0 -0.767968 0.354943 -1.165138 13 1 0 -0.937781 1.368872 -1.481685 14 6 0 0.581016 -0.196059 -1.373834 15 1 0 1.112555 0.243309 -2.206697 16 1 0 0.597216 -1.274347 -1.453095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081319 0.000000 3 H 1.081314 1.771088 0.000000 4 C 1.472052 2.145037 2.152595 0.000000 5 H 2.183437 3.056735 2.448765 1.075682 0.000000 6 C 2.437961 2.703291 3.350877 1.328949 2.081357 7 H 3.422367 3.769412 4.248829 2.104154 2.428058 8 H 2.707273 2.553129 3.727420 2.101201 3.045897 9 C 3.155478 3.541502 4.092277 2.783938 3.321645 10 H 3.337163 3.989198 4.110115 2.705576 2.883112 11 H 4.012017 4.216409 5.016389 3.508263 4.094588 12 C 2.578562 2.806924 3.477407 2.879190 3.589657 13 H 3.114222 2.963312 4.038078 3.589664 4.449055 14 C 1.745072 2.287683 2.304240 2.578654 3.114290 15 H 2.304237 2.545849 2.594198 3.477474 4.038136 16 H 2.287715 3.121765 2.545901 2.807065 2.963442 6 7 8 9 10 6 C 0.000000 7 H 1.074195 0.000000 8 H 1.070795 1.814438 0.000000 9 C 2.300964 2.645336 2.458525 0.000000 10 H 2.458510 2.549103 3.011365 1.070794 0.000000 11 H 2.645262 2.741685 2.549044 1.074194 1.814435 12 C 2.784071 3.508423 2.705731 1.328947 2.101193 13 H 3.321768 4.094741 2.883273 2.081363 3.045896 14 C 3.155663 4.012201 3.337361 2.437933 2.707229 15 H 4.092427 5.016546 4.110281 3.350872 3.727407 16 H 3.541724 4.216638 3.989413 2.703304 2.553131 11 12 13 14 15 11 H 0.000000 12 C 2.104155 0.000000 13 H 2.428076 1.075682 0.000000 14 C 3.422347 1.472045 2.183434 0.000000 15 H 4.248829 2.152598 2.448758 1.081314 0.000000 16 H 3.769422 2.145048 3.056736 1.081318 1.771093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5720036 3.9979127 2.4507171 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5771134859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000014 0.000000 -0.000009 Rot= 1.000000 0.000128 -0.000001 -0.000081 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=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) = -231.646989020 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 6.86D-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= 1.37D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 8.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 5.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.92D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013111230 -0.004245797 -0.025480658 2 1 -0.000343309 -0.000438205 -0.000570565 3 1 -0.000680477 0.000140991 -0.000752983 4 6 -0.002337739 -0.001863287 0.000605858 5 1 0.000500826 0.000119339 0.000465902 6 6 0.017111106 0.004997767 0.027540375 7 1 0.001538494 0.000532177 0.002493343 8 1 -0.000043281 -0.000634053 -0.000136236 9 6 -0.017553284 -0.004996922 -0.027270013 10 1 0.000108238 0.000633394 0.000093993 11 1 -0.001593780 -0.000531396 -0.002458154 12 6 -0.001542428 0.001884760 0.001840026 13 1 -0.000206617 -0.000120973 -0.000651784 14 6 0.017396709 0.004223895 0.022786511 15 1 0.000385975 -0.000139874 0.000939523 16 1 0.000370797 0.000438185 0.000554863 ------------------------------------------------------------------- Cartesian Forces: Max 0.027540375 RMS 0.008983112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005515784 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88565 # 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 1.481909 0.181246 0.047154 2 1 0 1.575119 1.258896 0.073895 3 1 0 2.462776 -0.262392 -0.061229 4 6 0 0.717147 -0.356044 1.196528 5 1 0 0.928494 -1.367634 1.495074 6 6 0 -0.395172 0.231417 1.613595 7 1 0 -1.068759 -0.246163 2.300679 8 1 0 -0.617669 1.252600 1.381472 9 6 0 -1.628407 -0.220029 -0.336101 10 1 0 -1.522735 -1.240554 -0.030222 11 1 0 -2.534524 0.266419 -0.025930 12 6 0 -0.768850 0.356334 -1.163911 13 1 0 -0.939345 1.367691 -1.488256 14 6 0 0.593324 -0.192927 -1.357238 15 1 0 1.116612 0.242300 -2.198315 16 1 0 0.600612 -1.271137 -1.447464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082004 0.000000 3 H 1.081972 1.766496 0.000000 4 C 1.481419 2.145799 2.153589 0.000000 5 H 2.191295 3.055575 2.449013 1.075692 0.000000 6 C 2.445340 2.703412 3.349142 1.325258 2.079207 7 H 3.430301 3.770128 4.248602 2.102543 2.428110 8 H 2.708585 2.553060 3.723671 2.098493 3.044528 9 C 3.159426 3.552168 4.100626 2.805187 3.347826 10 H 3.324964 3.981807 4.103908 2.702655 2.889844 11 H 4.018001 4.228965 5.025326 3.529196 4.120203 12 C 2.561884 2.800174 3.470178 2.878774 3.594892 13 H 3.102838 2.962209 4.033361 3.594898 4.457700 14 C 1.703498 2.262709 2.275811 2.561964 3.102896 15 H 2.275807 2.531133 2.575657 3.470237 4.033410 16 H 2.262738 3.108901 2.531179 2.800297 2.962321 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.070608 1.815135 0.000000 9 C 2.350742 2.695645 2.477961 0.000000 10 H 2.477949 2.574492 3.004637 1.070607 0.000000 11 H 2.695569 2.797198 2.574426 1.074192 1.815132 12 C 2.805313 3.529354 2.702800 1.325256 2.098486 13 H 3.347943 4.120353 2.889993 2.079213 3.044528 14 C 3.159595 4.018174 3.325144 2.445311 2.708542 15 H 4.100764 5.025475 4.104060 3.349137 3.723659 16 H 3.552370 4.229178 3.982001 2.703420 2.553059 11 12 13 14 15 11 H 0.000000 12 C 2.102544 0.000000 13 H 2.428126 1.075691 0.000000 14 C 3.430280 1.481412 2.191294 0.000000 15 H 4.248604 2.153593 2.449010 1.081971 0.000000 16 H 3.770135 2.145808 3.055576 1.082004 1.766501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5686500 3.9790455 2.4423238 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4849450327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000027 0.000000 -0.000017 Rot= 1.000000 0.000148 -0.000001 -0.000093 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=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) = -231.652563651 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 6.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.90D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011434031 -0.003633410 -0.020691885 2 1 -0.000457936 -0.000376184 -0.000626269 3 1 -0.000648954 0.000108191 -0.000787090 4 6 -0.001329950 -0.001743128 0.000036006 5 1 0.000628363 0.000147687 0.000426172 6 6 0.015987225 0.004690588 0.025907675 7 1 0.001856331 0.000627527 0.002833788 8 1 0.000038819 -0.000530382 0.000240527 9 6 -0.016559158 -0.004688608 -0.025554332 10 1 -0.000197125 0.000531069 -0.000141514 11 1 -0.001765337 -0.000627732 -0.002891202 12 6 -0.000594641 0.001753560 0.001176219 13 1 -0.000116027 -0.000150563 -0.000749723 14 6 0.013790518 0.003622036 0.019213840 15 1 0.000430537 -0.000107422 0.000925444 16 1 0.000371367 0.000376770 0.000682344 ------------------------------------------------------------------- Cartesian Forces: Max 0.025907675 RMS 0.008012241 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 = 0.000006369 at pt 33 Maximum DWI gradient std dev = 0.005026080 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19982 # 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 1.472801 0.178432 0.031307 2 1 0 1.570260 1.255934 0.067872 3 1 0 2.456822 -0.261395 -0.068988 4 6 0 0.716337 -0.357441 1.196487 5 1 0 0.935445 -1.366115 1.499358 6 6 0 -0.381660 0.235166 1.635359 7 1 0 -1.048450 -0.239614 2.331029 8 1 0 -0.617167 1.249037 1.385130 9 6 0 -1.642281 -0.223777 -0.357643 10 1 0 -1.525801 -1.236977 -0.032269 11 1 0 -2.553246 0.259864 -0.057282 12 6 0 -0.769154 0.357738 -1.163170 13 1 0 -0.940238 1.366138 -1.496365 14 6 0 0.603734 -0.190118 -1.342207 15 1 0 1.121047 0.241307 -2.189592 16 1 0 0.603983 -1.268166 -1.440487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082519 0.000000 3 H 1.082499 1.762671 0.000000 4 C 1.488974 2.146145 2.154052 0.000000 5 H 2.197624 3.054061 2.448408 1.075714 0.000000 6 C 2.452596 2.703512 3.347887 1.322645 2.077826 7 H 3.438051 3.770436 4.248234 2.101319 2.428276 8 H 2.710534 2.553439 3.720923 2.096328 3.043463 9 C 3.164932 3.562447 4.109426 2.827767 3.376102 10 H 3.316480 3.976208 4.100535 2.703813 2.901773 11 H 4.027845 4.243951 5.037124 3.555724 4.151855 12 C 2.546623 2.791967 3.462293 2.878567 3.600886 13 H 3.093087 2.959997 4.028186 3.600892 4.467410 14 C 1.666627 2.239098 2.249466 2.546693 3.093136 15 H 2.249462 2.515433 2.556162 3.462344 4.028226 16 H 2.239122 3.095144 2.515474 2.792074 2.960093 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.070520 1.815713 0.000000 9 C 2.402468 2.753515 2.501459 0.000000 10 H 2.501449 2.609171 3.002482 1.070519 0.000000 11 H 2.753439 2.866691 2.609103 1.074235 1.815710 12 C 2.827886 3.555877 2.703950 1.322643 2.096322 13 H 3.376212 4.151999 2.901913 2.077831 3.043464 14 C 3.165085 4.028005 3.316644 2.452567 2.710493 15 H 4.109552 5.037263 4.100676 3.347884 3.720910 16 H 3.562629 4.244148 3.976383 2.703517 2.553435 11 12 13 14 15 11 H 0.000000 12 C 2.101321 0.000000 13 H 2.428291 1.075714 0.000000 14 C 3.438028 1.488967 2.197624 0.000000 15 H 4.248237 2.154056 2.448408 1.082498 0.000000 16 H 3.770441 2.146153 3.054062 1.082518 1.762675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669779 3.9521440 2.4315643 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3430430942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000042 0.000000 -0.000027 Rot= 1.000000 0.000162 -0.000001 -0.000102 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=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657539944 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 5.50D-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= 1.33D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 8.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 3.18D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.009155997 -0.002677983 -0.015174584 2 1 -0.000487907 -0.000276488 -0.000548896 3 1 -0.000548144 0.000104114 -0.000684610 4 6 -0.000470451 -0.001500619 -0.000103751 5 1 0.000702015 0.000167265 0.000373710 6 6 0.014774360 0.004147189 0.023696531 7 1 0.002085964 0.000668031 0.002961785 8 1 0.000109114 -0.000422625 0.000566260 9 6 -0.015079244 -0.004146419 -0.023510831 10 1 -0.000461622 0.000424480 -0.000344407 11 1 -0.001782552 -0.000669545 -0.003153538 12 6 -0.000099937 0.001503414 0.000462027 13 1 -0.000037071 -0.000171019 -0.000793579 14 6 0.009782214 0.002676082 0.014787271 15 1 0.000381384 -0.000103563 0.000790227 16 1 0.000287874 0.000277686 0.000676383 ------------------------------------------------------------------- Cartesian Forces: Max 0.023696531 RMS 0.006883519 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 = 0.000004337 at pt 33 Maximum DWI gradient std dev = 0.004926882 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 2.51388 # 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 1.464760 0.176251 0.018639 2 1 0 1.564666 1.253625 0.062397 3 1 0 2.451323 -0.260089 -0.076072 4 6 0 0.716257 -0.358784 1.196493 5 1 0 0.943972 -1.364270 1.503681 6 6 0 -0.367392 0.238914 1.658002 7 1 0 -1.023324 -0.232144 2.366507 8 1 0 -0.615722 1.245891 1.392803 9 6 0 -1.656624 -0.227525 -0.380245 10 1 0 -1.532089 -1.233806 -0.036892 11 1 0 -2.574533 0.252374 -0.095187 12 6 0 -0.769185 0.359081 -1.163107 13 1 0 -0.940491 1.364246 -1.505912 14 6 0 0.611729 -0.187936 -1.329502 15 1 0 1.125067 0.240006 -2.181571 16 1 0 0.606538 -1.265839 -1.433081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082881 0.000000 3 H 1.082899 1.759735 0.000000 4 C 1.494609 2.146121 2.153977 0.000000 5 H 2.202220 3.052201 2.446823 1.075741 0.000000 6 C 2.459312 2.703413 3.346816 1.320807 2.076942 7 H 3.445262 3.770162 4.247370 2.100265 2.428256 8 H 2.713090 2.554238 3.719185 2.094682 3.042676 9 C 3.172567 3.573017 4.119322 2.851999 3.406532 10 H 3.312469 3.973294 4.100882 2.709605 2.919120 11 H 4.041614 4.261492 5.051952 3.587653 4.189248 12 C 2.533863 2.783690 3.454951 2.879163 3.607852 13 H 3.085583 2.957642 4.023346 3.607858 4.478130 14 C 1.636392 2.218912 2.227195 2.533923 3.085623 15 H 2.227191 2.501213 2.538144 3.454995 4.023379 16 H 2.218932 3.082558 2.501247 2.783782 2.957722 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.070515 1.816268 0.000000 9 C 2.456447 2.818818 2.529453 0.000000 10 H 2.529444 2.653016 3.005437 1.070514 0.000000 11 H 2.818745 2.949737 2.652948 1.074300 1.816265 12 C 2.852110 3.587800 2.709734 1.320805 2.094677 13 H 3.406636 4.189386 2.919252 2.076947 3.042677 14 C 3.172706 4.041762 3.312618 2.459285 2.713051 15 H 4.119436 5.052081 4.101011 3.346813 3.719173 16 H 3.573180 4.261671 3.973452 2.703416 2.554231 11 12 13 14 15 11 H 0.000000 12 C 2.100267 0.000000 13 H 2.428271 1.075741 0.000000 14 C 3.445240 1.494603 2.202220 0.000000 15 H 4.247375 2.153982 2.446826 1.082899 0.000000 16 H 3.770165 2.146127 3.052203 1.082880 1.759738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5675518 3.9150879 2.4178079 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1244773467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000056 0.000000 -0.000035 Rot= 1.000000 0.000169 -0.000001 -0.000106 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661871928 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 5.06D-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= 1.32D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-10 5.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 3.38D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.006737521 -0.001612131 -0.009886830 2 1 -0.000458401 -0.000165021 -0.000390333 3 1 -0.000409298 0.000125209 -0.000494821 4 6 0.000268856 -0.001197761 0.000191051 5 1 0.000719718 0.000171457 0.000320845 6 6 0.013524357 0.003463700 0.021246158 7 1 0.002198484 0.000654986 0.002875340 8 1 0.000170844 -0.000320710 0.000812321 9 6 -0.013398236 -0.003465136 -0.021331690 10 1 -0.000657894 0.000323386 -0.000505347 11 1 -0.001656055 -0.000657928 -0.003218181 12 6 -0.000049801 0.001196119 -0.000330248 13 1 0.000018296 -0.000175644 -0.000786828 14 6 0.006040522 0.001617434 0.010333413 15 1 0.000269584 -0.000124736 0.000583269 16 1 0.000156546 0.000166776 0.000581882 ------------------------------------------------------------------- Cartesian Forces: Max 0.021331690 RMS 0.005807972 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 = 0.000002423 at pt 33 Maximum DWI gradient std dev = 0.005025309 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82783 # 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 1.458124 0.174921 0.009601 2 1 0 1.558758 1.252255 0.058363 3 1 0 2.446794 -0.258140 -0.081493 4 6 0 0.717011 -0.359997 1.197001 5 1 0 0.953762 -1.362235 1.508033 6 6 0 -0.352347 0.242499 1.681334 7 1 0 -0.993974 -0.224287 2.405672 8 1 0 -0.613162 1.243239 1.404508 9 6 0 -1.671252 -0.231114 -0.403847 10 1 0 -1.541542 -1.231115 -0.044252 11 1 0 -2.597339 0.244482 -0.138490 12 6 0 -0.769313 0.360290 -1.164011 13 1 0 -0.940228 1.362154 -1.516612 14 6 0 0.617045 -0.186597 -1.319624 15 1 0 1.127995 0.238062 -2.175137 16 1 0 0.607649 -1.264441 -1.426006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757687 0.000000 4 C 1.498434 2.145785 2.153386 0.000000 5 H 2.205114 3.050102 2.444333 1.075766 0.000000 6 C 2.465170 2.702954 3.345652 1.319510 2.076325 7 H 3.451567 3.769148 4.245706 2.099231 2.427830 8 H 2.716117 2.555273 3.718288 2.093510 3.042115 9 C 3.182578 3.584269 4.130732 2.878042 3.438810 10 H 3.313281 3.973602 4.105470 2.720407 2.941652 11 H 4.058762 4.281062 5.069433 3.624064 4.231181 12 C 2.524520 2.776637 3.449296 2.881379 3.616060 13 H 3.080737 2.955935 4.019557 3.616067 4.489762 14 C 1.613985 2.203625 2.210445 2.524572 3.080770 15 H 2.210442 2.490515 2.523647 3.449333 4.019583 16 H 2.203642 3.072738 2.490544 2.776715 2.956001 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070578 1.816861 0.000000 9 C 2.512330 2.890009 2.561917 0.000000 10 H 2.561908 2.704747 3.013838 1.070577 0.000000 11 H 2.889940 3.043564 2.704684 1.074356 1.816858 12 C 2.878145 3.624202 2.720527 1.319508 2.093506 13 H 3.438908 4.231311 2.941777 2.076330 3.042115 14 C 3.182702 4.058896 3.313417 2.465144 2.716080 15 H 4.130835 5.069550 4.105589 3.345651 3.718277 16 H 3.584414 4.281224 3.973745 2.702955 2.555265 11 12 13 14 15 11 H 0.000000 12 C 2.099234 0.000000 13 H 2.427844 1.075765 0.000000 14 C 3.451546 1.498429 2.205115 0.000000 15 H 4.245713 2.153391 2.444337 1.083193 0.000000 16 H 3.769150 2.145790 3.050104 1.083122 1.757689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706731 3.8671664 2.4007685 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8097199261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000067 0.000000 -0.000042 Rot= 1.000000 0.000164 -0.000001 -0.000103 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665614462 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.97D-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= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 8.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 3.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004685385 -0.000689694 -0.005699519 2 1 -0.000406530 -0.000069175 -0.000222490 3 1 -0.000275120 0.000159328 -0.000297128 4 6 0.000904017 -0.000893310 0.000783368 5 1 0.000692556 0.000158543 0.000276078 6 6 0.012263393 0.002741635 0.018812749 7 1 0.002180580 0.000597423 0.002620904 8 1 0.000226155 -0.000231470 0.000966512 9 6 -0.011736993 -0.002745149 -0.019150185 10 1 -0.000773930 0.000234539 -0.000621066 11 1 -0.001433577 -0.000601578 -0.003093030 12 6 -0.000313184 0.000889595 -0.001156535 13 1 0.000047182 -0.000162760 -0.000743140 14 6 0.003135721 0.000699564 0.006683130 15 1 0.000148542 -0.000158852 0.000377214 16 1 0.000026572 0.000071361 0.000463138 ------------------------------------------------------------------- Cartesian Forces: Max 0.019150185 RMS 0.004929141 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 = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005250348 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14178 # 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 1.452840 0.174457 0.003891 2 1 0 1.552720 1.251865 0.056044 3 1 0 2.443384 -0.255321 -0.084973 4 6 0 0.718683 -0.361025 1.198418 5 1 0 0.964375 -1.360209 1.512407 6 6 0 -0.336715 0.245753 1.704989 7 1 0 -0.961789 -0.216670 2.446428 8 1 0 -0.609336 1.241112 1.419804 9 6 0 -1.685918 -0.234374 -0.428118 10 1 0 -1.553696 -1.228941 -0.054295 11 1 0 -2.620359 0.236813 -0.185041 12 6 0 -0.769867 0.361311 -1.166133 13 1 0 -0.939632 1.360064 -1.528064 14 6 0 0.619931 -0.186118 -1.312394 15 1 0 1.129646 0.235250 -2.170544 16 1 0 0.607149 -1.264013 -1.419549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083284 0.000000 3 H 1.083413 1.756354 0.000000 4 C 1.500874 2.145239 2.152408 0.000000 5 H 2.206676 3.047962 2.441285 1.075789 0.000000 6 C 2.470086 2.702082 3.344248 1.318582 2.075822 7 H 3.456791 3.767398 4.243194 2.098179 2.426970 8 H 2.719399 2.556255 3.717899 2.092723 3.041712 9 C 3.194617 3.596122 4.143589 2.905816 3.472347 10 H 3.318459 3.976982 4.114064 2.736105 2.968580 11 H 4.078055 4.301516 5.088586 3.663410 4.275761 12 C 2.518789 2.771500 3.445885 2.885941 3.625715 13 H 3.078388 2.955151 4.017061 3.625722 4.502176 14 C 1.598861 2.193288 2.199166 2.518833 3.078414 15 H 2.199164 2.483987 2.513200 3.445917 4.017081 16 H 2.193301 3.066124 2.484011 2.771565 2.955204 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070697 1.817501 0.000000 9 C 2.569245 2.964405 2.598250 0.000000 10 H 2.598239 2.762003 3.027531 1.070696 0.000000 11 H 2.964342 3.143427 2.761948 1.074376 1.817499 12 C 2.905911 3.663536 2.736218 1.318581 2.092720 13 H 3.472439 4.275882 2.968698 2.075827 3.041713 14 C 3.194728 4.078175 3.318582 2.470063 2.719365 15 H 4.143681 5.088691 4.114173 3.344249 3.717888 16 H 3.596249 4.301659 3.977110 2.702082 2.556247 11 12 13 14 15 11 H 0.000000 12 C 2.098181 0.000000 13 H 2.426983 1.075789 0.000000 14 C 3.456772 1.500869 2.206678 0.000000 15 H 4.243202 2.152414 2.441290 1.083413 0.000000 16 H 3.767399 2.145244 3.047964 1.083283 1.756356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763026 3.8099120 2.3807955 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4014528097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000076 0.000000 -0.000048 Rot= 1.000000 0.000149 -0.000001 -0.000094 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668867350 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 5.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 3.62D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.47D-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 -0.003280043 -0.000044251 -0.002953244 2 1 -0.000361612 -0.000003414 -0.000098242 3 1 -0.000176744 0.000193177 -0.000153645 4 6 0.001421331 -0.000629467 0.001439630 5 1 0.000640765 0.000133972 0.000240992 6 6 0.011032045 0.002071053 0.016552120 7 1 0.002049029 0.000510034 0.002282634 8 1 0.000272689 -0.000160498 0.001034729 9 6 -0.010219484 -0.002076033 -0.017069484 10 1 -0.000816004 0.000163579 -0.000692002 11 1 -0.001184007 -0.000514902 -0.002829330 12 6 -0.000684800 0.000624960 -0.001904274 13 1 0.000056820 -0.000137969 -0.000681435 14 6 0.001255772 0.000056580 0.004235436 15 1 0.000061045 -0.000192691 0.000226815 16 1 -0.000066801 0.000005869 0.000369301 ------------------------------------------------------------------- Cartesian Forces: Max 0.017069484 RMS 0.004260237 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 = 0.000000103 at pt 79 Maximum DWI gradient std dev = 0.005699034 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.45584 # 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 1.448493 0.174718 0.000639 2 1 0 1.546461 1.252304 0.055099 3 1 0 2.440859 -0.251546 -0.086981 4 6 0 0.721289 -0.361852 1.200932 5 1 0 0.975468 -1.358351 1.516786 6 6 0 -0.320720 0.248563 1.728667 7 1 0 -0.928288 -0.209789 2.486962 8 1 0 -0.604193 1.239464 1.437973 9 6 0 -1.700443 -0.237193 -0.452730 10 1 0 -1.567881 -1.227242 -0.066760 11 1 0 -2.642607 0.229869 -0.232691 12 6 0 -0.771011 0.362129 -1.169570 13 1 0 -0.938831 1.358138 -1.539953 14 6 0 0.620995 -0.186359 -1.307063 15 1 0 1.130341 0.231483 -2.167379 16 1 0 0.605307 -1.264405 -1.413480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083591 1.755477 0.000000 4 C 1.502476 2.144607 2.151234 0.000000 5 H 2.207431 3.045994 2.438125 1.075816 0.000000 6 C 2.474196 2.700868 3.342605 1.317913 2.075372 7 H 3.461030 3.765110 4.240056 2.097165 2.425845 8 H 2.722707 2.556916 3.717652 2.092201 3.041411 9 C 3.207961 3.608168 4.157447 2.935120 3.506635 10 H 3.326942 3.982727 4.125819 2.756128 2.998905 11 H 4.098120 4.321630 5.108289 3.704215 4.321294 12 C 2.516090 2.768194 3.444518 2.893163 3.636860 13 H 3.077860 2.955006 4.015533 3.636869 4.515252 14 C 1.589093 2.186715 2.191975 2.516128 3.077879 15 H 2.191973 2.480854 2.505759 3.444545 4.015548 16 H 2.186726 3.062077 2.480873 2.768249 2.955047 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818171 0.000000 9 C 2.626420 3.039533 2.637619 0.000000 10 H 2.637606 2.822373 3.045907 1.070861 0.000000 11 H 3.039479 3.244796 2.822328 1.074354 1.818170 12 C 2.935206 3.704329 2.756234 1.317912 2.092198 13 H 3.506721 4.321406 2.999018 2.075376 3.041412 14 C 3.208059 4.098226 3.327053 2.474176 2.722676 15 H 4.157528 5.108381 4.125918 3.342607 3.717644 16 H 3.608280 4.321756 3.982843 2.700869 2.556909 11 12 13 14 15 11 H 0.000000 12 C 2.097167 0.000000 13 H 2.425857 1.075816 0.000000 14 C 3.461014 1.502473 2.207433 0.000000 15 H 4.240066 2.151239 2.438131 1.083590 0.000000 16 H 3.765112 2.144611 3.045995 1.083400 1.755479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842238 3.7461816 2.3586653 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9219516912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000085 -0.000001 -0.000054 Rot= 1.000000 0.000129 -0.000001 -0.000081 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671718687 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-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= 1.33D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 5.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 3.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002469749 0.000351758 -0.001393846 2 1 -0.000333991 0.000035531 -0.000028647 3 1 -0.000118981 0.000220024 -0.000076789 4 6 0.001797136 -0.000421858 0.001962194 5 1 0.000582200 0.000106578 0.000211005 6 6 0.009872117 0.001501150 0.014516653 7 1 0.001848470 0.000410651 0.001937263 8 1 0.000306210 -0.000109600 0.001037710 9 6 -0.008875433 -0.001507051 -0.015149599 10 1 -0.000804632 0.000112452 -0.000723259 11 1 -0.000957589 -0.000415698 -0.002500284 12 6 -0.000996260 0.000417019 -0.002467182 13 1 0.000058955 -0.000110265 -0.000615819 14 6 0.000193317 -0.000338190 0.002834398 15 1 0.000016289 -0.000219554 0.000141716 16 1 -0.000118060 -0.000032947 0.000314487 ------------------------------------------------------------------- Cartesian Forces: Max 0.015149599 RMS 0.003736261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006136736 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77004 # 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 1.444598 0.175555 -0.001034 2 1 0 1.539738 1.253407 0.054984 3 1 0 2.438850 -0.246783 -0.088212 4 6 0 0.724774 -0.362490 1.204501 5 1 0 0.986878 -1.356734 1.521099 6 6 0 -0.304501 0.250885 1.752212 7 1 0 -0.894548 -0.203923 2.526242 8 1 0 -0.597782 1.238199 1.458334 9 6 0 -1.714749 -0.239526 -0.477490 10 1 0 -1.583502 -1.225924 -0.081310 11 1 0 -2.663613 0.223931 -0.280023 12 6 0 -0.772731 0.362756 -1.174252 13 1 0 -0.937832 1.356449 -1.552100 14 6 0 0.620824 -0.187172 -1.302817 15 1 0 1.130548 0.226728 -2.165008 16 1 0 0.602512 -1.265454 -1.407347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083493 0.000000 3 H 1.083746 1.754844 0.000000 4 C 1.503647 2.143987 2.150012 0.000000 5 H 2.207783 3.044337 2.435179 1.075850 0.000000 6 C 2.477679 2.699417 3.340780 1.317430 2.074972 7 H 3.464496 3.762537 4.236597 2.096270 2.424675 8 H 2.725855 2.557072 3.717272 2.091839 3.041177 9 C 3.221921 3.619954 4.171807 2.965718 3.541369 10 H 3.337660 3.990024 4.139816 2.779742 3.031778 11 H 4.117957 4.340531 5.127718 3.745513 4.366763 12 C 2.515557 2.766187 3.444600 2.902924 3.649354 13 H 3.078358 2.954943 4.014386 3.649364 4.528843 14 C 1.582660 2.182497 2.187244 2.515589 3.078372 15 H 2.187242 2.479893 2.499789 3.444622 4.014396 16 H 2.182506 3.059652 2.479908 2.766233 2.954973 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818849 0.000000 9 C 2.683444 3.113905 2.679309 0.000000 10 H 2.679293 2.884176 3.068232 1.071058 0.000000 11 H 3.113859 3.344813 2.884143 1.074304 1.818847 12 C 2.965796 3.745614 2.779841 1.317430 2.091836 13 H 3.541449 4.366865 3.031886 2.074976 3.041178 14 C 3.222006 4.118049 3.337760 2.477662 2.725828 15 H 4.171878 5.127798 4.139905 3.340783 3.717266 16 H 3.620052 4.340641 3.990127 2.699419 2.557068 11 12 13 14 15 11 H 0.000000 12 C 2.096272 0.000000 13 H 2.424685 1.075850 0.000000 14 C 3.464483 1.503644 2.207785 0.000000 15 H 4.236607 2.150017 2.435185 1.083746 0.000000 16 H 3.762539 2.143990 3.044337 1.083492 1.754845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942665 3.6787163 2.3351886 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3985461159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000094 -0.000001 -0.000059 Rot= 1.000000 0.000109 -0.000001 -0.000069 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) = -231.674229432 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.84D-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= 1.34D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 8.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 3.74D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.49D-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 -0.002045658 0.000592952 -0.000571147 2 1 -0.000321025 0.000058046 0.000001942 3 1 -0.000089852 0.000240223 -0.000045304 4 6 0.002023105 -0.000265997 0.002269174 5 1 0.000525110 0.000082265 0.000180853 6 6 0.008806172 0.001039776 0.012702282 7 1 0.001626287 0.000314322 0.001625284 8 1 0.000324936 -0.000075716 0.000999757 9 6 -0.007691523 -0.001046253 -0.013409109 10 1 -0.000762537 0.000078236 -0.000723659 11 1 -0.000770640 -0.000319188 -0.002166016 12 6 -0.001177223 0.000260937 -0.002802470 13 1 0.000061840 -0.000085647 -0.000551440 14 6 -0.000368948 -0.000578755 0.002098267 15 1 0.000000235 -0.000239786 0.000101954 16 1 -0.000140278 -0.000055414 0.000289632 ------------------------------------------------------------------- Cartesian Forces: Max 0.013409109 RMS 0.003298886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006335121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08432 # 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 1.440795 0.176894 -0.001735 2 1 0 1.532289 1.255091 0.055266 3 1 0 2.437071 -0.240968 -0.089171 4 6 0 0.729030 -0.362957 1.208942 5 1 0 0.998524 -1.355375 1.525205 6 6 0 -0.288126 0.252717 1.775559 7 1 0 -0.861139 -0.199198 2.563864 8 1 0 -0.590215 1.237220 1.480384 9 6 0 -1.728804 -0.241371 -0.502306 10 1 0 -1.600152 -1.224893 -0.097628 11 1 0 -2.683254 0.219129 -0.326349 12 6 0 -0.774907 0.363211 -1.180004 13 1 0 -0.936542 1.355016 -1.564374 14 6 0 0.619810 -0.188483 -1.299071 15 1 0 1.130600 0.220922 -2.162958 16 1 0 0.599039 -1.267076 -1.400727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083891 1.754334 0.000000 4 C 1.504589 2.143425 2.148810 0.000000 5 H 2.207939 3.043050 2.432597 1.075892 0.000000 6 C 2.480663 2.697790 3.338809 1.317085 2.074634 7 H 3.467368 3.759856 4.233029 2.095535 2.423614 8 H 2.728730 2.556619 3.716585 2.091567 3.040995 9 C 3.236028 3.631117 4.186310 2.997349 3.576329 10 H 3.349860 3.998235 4.155400 2.806269 3.066551 11 H 4.137021 4.357711 5.146423 3.786769 4.411667 12 C 2.516420 2.764868 3.445541 2.914826 3.662889 13 H 3.079212 2.954377 4.013061 3.662901 4.542709 14 C 1.578163 2.179622 2.183816 2.516446 3.079220 15 H 2.183815 2.480197 2.494153 3.445560 4.013066 16 H 2.179629 3.058137 2.480210 2.764906 2.954398 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071276 1.819513 0.000000 9 C 2.740136 3.186851 2.722806 0.000000 10 H 2.722787 2.946477 3.093880 1.071276 0.000000 11 H 3.186814 3.442155 2.946456 1.074242 1.819511 12 C 2.997418 3.786857 2.806361 1.317085 2.091565 13 H 3.576403 4.411759 3.066654 2.074637 3.040995 14 C 3.236102 4.137100 3.349949 2.480649 2.728708 15 H 4.186372 5.146491 4.155479 3.338813 3.716582 16 H 3.631202 4.357805 3.998328 2.697792 2.556617 11 12 13 14 15 11 H 0.000000 12 C 2.095536 0.000000 13 H 2.423623 1.075892 0.000000 14 C 3.467357 1.504586 2.207942 0.000000 15 H 4.233039 2.148814 2.432601 1.083891 0.000000 16 H 3.759859 2.143428 3.043050 1.083572 1.754335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063491 3.6095598 2.3110204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8540454279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000101 -0.000001 -0.000064 Rot= 1.000000 0.000091 0.000000 -0.000058 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=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443037 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 6.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-10 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 3.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.48D-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 -0.001819408 0.000756687 -0.000141249 2 1 -0.000316975 0.000072140 0.000011875 3 1 -0.000075862 0.000256695 -0.000034755 4 6 0.002112418 -0.000150155 0.002370824 5 1 0.000470516 0.000062526 0.000147985 6 6 0.007838443 0.000675247 0.011091662 7 1 0.001412873 0.000229128 0.001358143 8 1 0.000330550 -0.000053785 0.000940411 9 6 -0.006650172 -0.000682077 -0.011844437 10 1 -0.000706674 0.000055960 -0.000703095 11 1 -0.000620497 -0.000233644 -0.001858857 12 6 -0.001231337 0.000144934 -0.002926347 13 1 0.000068210 -0.000065631 -0.000488118 14 6 -0.000661073 -0.000742240 0.001709416 15 1 -0.000003398 -0.000256291 0.000084848 16 1 -0.000147617 -0.000069495 0.000281694 ------------------------------------------------------------------- Cartesian Forces: Max 0.011844437 RMS 0.002917460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006344105 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.39864 # 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 1.436877 0.178734 -0.001813 2 1 0 1.523874 1.257349 0.055686 3 1 0 2.435372 -0.233981 -0.090095 4 6 0 0.733923 -0.363271 1.214023 5 1 0 1.010323 -1.354279 1.528904 6 6 0 -0.271632 0.254070 1.798676 7 1 0 -0.828294 -0.195667 2.599750 8 1 0 -0.581613 1.236458 1.503804 9 6 0 -1.742595 -0.242740 -0.527135 10 1 0 -1.617597 -1.224081 -0.115469 11 1 0 -2.701560 0.215515 -0.371426 12 6 0 -0.777388 0.363511 -1.186606 13 1 0 -0.934817 1.353842 -1.576611 14 6 0 0.618181 -0.190290 -1.295486 15 1 0 1.130646 0.213943 -2.160989 16 1 0 0.595024 -1.269263 -1.393293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083645 0.000000 3 H 1.084029 1.753895 0.000000 4 C 1.505381 2.142936 2.147643 0.000000 5 H 2.207979 3.042155 2.430430 1.075938 0.000000 6 C 2.483232 2.696001 3.336693 1.316841 2.074360 7 H 3.469771 3.757155 4.229451 2.094959 2.422727 8 H 2.731295 2.555496 3.715496 2.091349 3.040856 9 C 3.250023 3.641396 4.200773 3.029736 3.611284 10 H 3.363126 4.006947 4.172230 2.835170 3.102721 11 H 4.155073 4.372886 5.164230 3.827687 4.455736 12 C 2.518104 2.763701 3.446906 2.928360 3.677051 13 H 3.079903 2.952773 4.011121 3.677065 4.556502 14 C 1.574812 2.177523 2.181068 2.518125 3.079907 15 H 2.181068 2.481324 2.488282 3.446922 4.011123 16 H 2.177528 3.057135 2.481334 2.763732 2.952785 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.071505 1.820146 0.000000 9 C 2.796417 3.258154 2.767783 0.000000 10 H 2.767761 3.008828 3.122429 1.071505 0.000000 11 H 3.258125 3.536394 3.008819 1.074177 1.820145 12 C 3.029797 3.827762 2.835255 1.316840 2.091348 13 H 3.611353 4.455818 3.102820 2.074363 3.040857 14 C 3.250086 4.155140 3.363205 2.483220 2.731276 15 H 4.200826 5.164287 4.172299 3.336698 3.715495 16 H 3.641470 4.372967 4.007030 2.696005 2.555497 11 12 13 14 15 11 H 0.000000 12 C 2.094960 0.000000 13 H 2.422734 1.075938 0.000000 14 C 3.469762 1.505379 2.207981 0.000000 15 H 4.229461 2.147647 2.430433 1.084029 0.000000 16 H 3.757159 2.142939 3.042154 1.083645 1.753896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204021 3.5401048 2.2866367 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3044771068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000105 -0.000001 -0.000066 Rot= 1.000000 0.000077 0.000000 -0.000048 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=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678394349 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 6.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -0.001677279 0.000883258 0.000086527 2 1 -0.000317182 0.000081647 0.000012569 3 1 -0.000068460 0.000271380 -0.000030621 4 6 0.002091510 -0.000062542 0.002316324 5 1 0.000417250 0.000046662 0.000112399 6 6 0.006964642 0.000391610 0.009667784 7 1 0.001220874 0.000157271 0.001133775 8 1 0.000326614 -0.000039396 0.000872536 9 6 -0.005737732 -0.000398615 -0.010444479 10 1 -0.000647161 0.000041251 -0.000670288 11 1 -0.000499880 -0.000161383 -0.001589339 12 6 -0.001191696 0.000057260 -0.002883735 13 1 0.000077569 -0.000049509 -0.000424802 14 6 -0.000806606 -0.000868892 0.001483337 15 1 -0.000004054 -0.000271000 0.000076443 16 1 -0.000148410 -0.000079001 0.000281570 ------------------------------------------------------------------- Cartesian Forces: Max 0.010444479 RMS 0.002578260 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006288692 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71297 # 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 1.432742 0.181112 -0.001473 2 1 0 1.514294 1.260217 0.056093 3 1 0 2.433702 -0.225663 -0.091047 4 6 0 0.739312 -0.363441 1.219512 5 1 0 1.022142 -1.353457 1.531961 6 6 0 -0.255040 0.254968 1.821548 7 1 0 -0.796085 -0.193356 2.633950 8 1 0 -0.572075 1.235880 1.528424 9 6 0 -1.756120 -0.243655 -0.551948 10 1 0 -1.635722 -1.223454 -0.134670 11 1 0 -2.718607 0.213118 -0.415211 12 6 0 -0.780026 0.363665 -1.193830 13 1 0 -0.932502 1.352940 -1.588592 14 6 0 0.616077 -0.192633 -1.291883 15 1 0 1.130718 0.205633 -2.159027 16 1 0 0.590513 -1.272051 -1.384800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084164 1.753510 0.000000 4 C 1.506050 2.142523 2.146510 0.000000 5 H 2.207922 3.041660 2.428699 1.075988 0.000000 6 C 2.485452 2.694050 3.334420 1.316667 2.074147 7 H 3.471793 3.754474 4.225893 2.094518 2.422016 8 H 2.733571 2.553681 3.713959 2.091170 3.040758 9 C 3.263785 3.650611 4.215135 3.062613 3.645968 10 H 3.377280 4.015920 4.190192 2.866046 3.139873 11 H 4.172038 4.385886 5.181110 3.868067 4.498760 12 C 2.520195 2.762249 3.448403 2.943007 3.691376 13 H 3.080017 2.949644 4.008236 3.691391 4.569800 14 C 1.572191 2.175915 2.178729 2.520212 3.080016 15 H 2.178728 2.483150 2.482000 3.448415 4.008235 16 H 2.175920 3.056456 2.483157 2.762273 2.949648 6 7 8 9 10 6 C 0.000000 7 H 1.074113 0.000000 8 H 1.071738 1.820737 0.000000 9 C 2.852254 3.327784 2.814060 0.000000 10 H 2.814037 3.071050 3.153657 1.071738 0.000000 11 H 3.327763 3.627491 3.071051 1.074113 1.820737 12 C 3.062668 3.868130 2.866125 1.316667 2.091168 13 H 3.646033 4.498833 3.139968 2.074149 3.040759 14 C 3.263839 4.172094 3.377349 2.485443 2.733557 15 H 4.215179 5.181157 4.190251 3.334426 3.713961 16 H 3.650673 4.385953 4.015994 2.694055 2.553686 11 12 13 14 15 11 H 0.000000 12 C 2.094519 0.000000 13 H 2.422021 1.075988 0.000000 14 C 3.471787 1.506049 2.207924 0.000000 15 H 4.225902 2.146513 2.428700 1.084163 0.000000 16 H 3.754479 2.142525 3.041658 1.083712 1.753511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363162 3.4712931 2.2623737 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7603229523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000102 -0.000001 -0.000065 Rot= 1.000000 0.000063 0.000000 -0.000040 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=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680113373 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.81D-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= 1.36D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 6.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 3.75D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.52D-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 -0.001565279 0.000987037 0.000204459 2 1 -0.000318429 0.000087672 0.000009420 3 1 -0.000063865 0.000284453 -0.000027152 4 6 0.001990342 0.000006240 0.002159022 5 1 0.000364630 0.000033772 0.000075492 6 6 0.006178595 0.000174175 0.008413936 7 1 0.001052725 0.000098026 0.000946178 8 1 0.000316795 -0.000029612 0.000803487 9 6 -0.004941646 -0.000181210 -0.009196549 10 1 -0.000589083 0.000031185 -0.000631694 11 1 -0.000402317 -0.000101733 -0.001357096 12 6 -0.001093634 -0.000011456 -0.002724553 13 1 0.000088373 -0.000036369 -0.000361481 14 6 -0.000865749 -0.000973057 0.001331647 15 1 -0.000005304 -0.000284085 0.000070850 16 1 -0.000146155 -0.000085037 0.000284034 ------------------------------------------------------------------- Cartesian Forces: Max 0.009196549 RMS 0.002274850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258072 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.02731 # 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 1.428346 0.184081 -0.000844 2 1 0 1.503391 1.263739 0.056393 3 1 0 2.432055 -0.215855 -0.092008 4 6 0 0.745058 -0.363466 1.225201 5 1 0 1.033811 -1.352933 1.534134 6 6 0 -0.238368 0.255433 1.844171 7 1 0 -0.764523 -0.192290 2.666542 8 1 0 -0.561664 1.235482 1.554163 9 6 0 -1.769381 -0.244140 -0.576729 10 1 0 -1.654484 -1.223008 -0.155140 11 1 0 -2.734469 0.211963 -0.457724 12 6 0 -0.782691 0.363672 -1.201463 13 1 0 -0.929450 1.352331 -1.600059 14 6 0 0.613594 -0.195562 -1.288166 15 1 0 1.130796 0.195834 -2.157075 16 1 0 0.585525 -1.275483 -1.375063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084294 1.753179 0.000000 4 C 1.506610 2.142189 2.145411 0.000000 5 H 2.207765 3.041578 2.427421 1.076041 0.000000 6 C 2.487390 2.691943 3.331976 1.316543 2.073983 7 H 3.473510 3.751843 4.222352 2.094182 2.421455 8 H 2.735622 2.551189 3.711955 2.091022 3.040697 9 C 3.277266 3.658631 4.229400 3.095738 3.680089 10 H 3.392278 4.025026 4.209293 2.898613 3.177650 11 H 4.187905 4.396591 5.197091 3.907744 4.540522 12 C 2.522384 2.760162 3.449831 2.958283 3.705389 13 H 3.079204 2.944554 4.004141 3.705405 4.582141 14 C 1.570079 2.174658 2.176697 2.522397 3.079199 15 H 2.176696 2.485697 2.475332 3.449841 4.004137 16 H 2.174661 3.056009 2.485703 2.760181 2.944552 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071971 1.821282 0.000000 9 C 2.907633 3.395767 2.861566 0.000000 10 H 2.861541 3.133098 3.187499 1.071970 0.000000 11 H 3.395752 3.715528 3.133108 1.074052 1.821281 12 C 3.095785 3.907797 2.898686 1.316543 2.091021 13 H 3.680150 4.540588 3.177741 2.073984 3.040697 14 C 3.277312 4.187950 3.392337 2.487383 2.735612 15 H 4.229437 5.197129 4.209344 3.331981 3.711959 16 H 3.658684 4.396647 4.025091 2.691949 2.551197 11 12 13 14 15 11 H 0.000000 12 C 2.094183 0.000000 13 H 2.421459 1.076041 0.000000 14 C 3.473505 1.506609 2.207767 0.000000 15 H 4.222361 2.145413 2.427420 1.084293 0.000000 16 H 3.751849 2.142191 3.041576 1.083775 1.753179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539448 3.4037800 2.2384733 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2284756212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000094 -0.000001 -0.000059 Rot= 1.000000 0.000050 0.000000 -0.000032 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681626743 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.81D-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= 1.36D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 5.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 3.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.53D-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 -0.001462142 0.001069809 0.000257921 2 1 -0.000318496 0.000090117 0.000004809 3 1 -0.000061008 0.000294990 -0.000023004 4 6 0.001836389 0.000062452 0.001943303 5 1 0.000312951 0.000023460 0.000039234 6 6 0.005474365 0.000010882 0.007312867 7 1 0.000906944 0.000049942 0.000789287 8 1 0.000303949 -0.000022863 0.000736844 9 6 -0.004248793 -0.000017838 -0.008087932 10 1 -0.000534456 0.000024189 -0.000591418 11 1 -0.000322955 -0.000053267 -0.001158196 12 6 -0.000965450 -0.000067471 -0.002492648 13 1 0.000098972 -0.000025810 -0.000299274 14 6 -0.000870330 -0.001056463 0.001215631 15 1 -0.000007894 -0.000294620 0.000066525 16 1 -0.000142045 -0.000087509 0.000286051 ------------------------------------------------------------------- Cartesian Forces: Max 0.008087932 RMS 0.002003575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006314725 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.34165 # 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 1.423673 0.187682 -0.000019 2 1 0 1.491058 1.267942 0.056522 3 1 0 2.430438 -0.204437 -0.092937 4 6 0 0.751031 -0.363340 1.230910 5 1 0 1.045141 -1.352729 1.535201 6 6 0 -0.221632 0.255493 1.866537 7 1 0 -0.733604 -0.192482 2.697599 8 1 0 -0.550409 1.235278 1.580989 9 6 0 -1.782378 -0.244222 -0.601459 10 1 0 -1.673865 -1.222758 -0.176839 11 1 0 -2.749212 0.212064 -0.499002 12 6 0 -0.785278 0.363527 -1.209308 13 1 0 -0.925543 1.352040 -1.610745 14 6 0 0.610811 -0.199121 -1.284281 15 1 0 1.130846 0.184424 -2.155156 16 1 0 0.580070 -1.279586 -1.363958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084420 1.752904 0.000000 4 C 1.507069 2.141941 2.144348 0.000000 5 H 2.207499 3.041916 2.426614 1.076097 0.000000 6 C 2.489108 2.689705 3.329346 1.316454 2.073855 7 H 3.474984 3.749299 4.218814 2.093922 2.421007 8 H 2.737525 2.548069 3.709482 2.090905 3.040667 9 C 3.290447 3.665374 4.243584 3.128886 3.713350 10 H 3.408130 4.034201 4.229577 2.932657 3.215738 11 H 4.202684 4.404926 5.212210 3.946566 4.580794 12 C 2.524434 2.757172 3.451043 2.973759 3.718642 13 H 3.077171 2.937143 3.998621 3.718660 4.593076 14 C 1.568340 2.173675 2.174942 2.524444 3.077164 15 H 2.174942 2.489032 2.468380 3.451050 3.998615 16 H 2.173677 3.055743 2.489037 2.757186 2.937135 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072199 1.821778 0.000000 9 C 2.962541 3.462136 2.910283 0.000000 10 H 2.910257 3.194989 3.223981 1.072198 0.000000 11 H 3.462127 3.800604 3.195006 1.073993 1.821777 12 C 3.128928 3.946611 2.932724 1.316453 2.090904 13 H 3.713407 4.580853 3.215824 2.073856 3.040667 14 C 3.290485 4.202721 3.408182 2.489103 2.737518 15 H 4.243614 5.212241 4.229620 3.329352 3.709487 16 H 3.665419 4.404972 4.034258 2.689712 2.548079 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421010 1.076096 0.000000 14 C 3.474980 1.507069 2.207501 0.000000 15 H 4.218822 2.144350 2.426612 1.084419 0.000000 16 H 3.749305 2.141942 3.041913 1.083836 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731311 3.3380309 2.2151160 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7136958638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000080 0.000000 -0.000051 Rot= 1.000000 0.000038 0.000000 -0.000024 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682958373 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-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= 1.37D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 5.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 3.69D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.53D-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 -0.001360880 0.001128630 0.000272222 2 1 -0.000315817 0.000088581 -0.000000040 3 1 -0.000059872 0.000301728 -0.000018375 4 6 0.001652245 0.000109309 0.001702816 5 1 0.000263127 0.000015779 0.000005703 6 6 0.004846242 -0.000107685 0.006347446 7 1 0.000781173 0.000011833 0.000657972 8 1 0.000289922 -0.000018520 0.000673869 9 6 -0.003646090 0.000100882 -0.007106152 10 1 -0.000483635 0.000019627 -0.000551664 11 1 -0.000258166 -0.000014805 -0.000988315 12 6 -0.000827825 -0.000114016 -0.002222865 13 1 0.000107884 -0.000017884 -0.000239901 14 6 -0.000840171 -0.001116092 0.001118077 15 1 -0.000011629 -0.000301343 0.000063528 16 1 -0.000136508 -0.000086023 0.000285679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007106152 RMS 0.001761746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006526781 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.65599 # 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 1.418724 0.191934 0.000930 2 1 0 1.477250 1.272822 0.056436 3 1 0 2.428846 -0.191355 -0.093796 4 6 0 0.757114 -0.363055 1.236494 5 1 0 1.055944 -1.352857 1.534994 6 6 0 -0.204843 0.255184 1.888636 7 1 0 -0.703316 -0.193920 2.727189 8 1 0 -0.538319 1.235290 1.608870 9 6 0 -1.795109 -0.243936 -0.626124 10 1 0 -1.693840 -1.222726 -0.199745 11 1 0 -2.762891 0.213409 -0.539086 12 6 0 -0.787706 0.363221 -1.217198 13 1 0 -0.920709 1.352080 -1.620408 14 6 0 0.607790 -0.203327 -1.280197 15 1 0 1.130830 0.171351 -2.153281 16 1 0 0.574170 -1.284355 -1.351428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083894 0.000000 3 H 1.084541 1.752689 0.000000 4 C 1.507434 2.141781 2.143324 0.000000 5 H 2.207111 3.042667 2.426294 1.076155 0.000000 6 C 2.490663 2.687375 3.326522 1.316385 2.073751 7 H 3.476266 3.746882 4.215258 2.093714 2.420632 8 H 2.739358 2.544402 3.706542 2.090818 3.040664 9 C 3.303317 3.670801 4.257691 3.161863 3.745483 10 H 3.424849 4.043415 4.251058 2.967995 3.253855 11 H 4.216395 4.410873 5.226495 3.984398 4.619361 12 C 2.526165 2.753097 3.451926 2.989072 3.730755 13 H 3.073699 2.927165 3.991523 3.730773 4.602217 14 C 1.566886 2.172917 2.173462 2.526172 3.073689 15 H 2.173461 2.493210 2.461277 3.451931 3.991515 16 H 2.172918 3.055616 2.493213 2.753107 2.927154 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072420 1.822226 0.000000 9 C 3.016967 3.526928 2.960207 0.000000 10 H 2.960181 3.256766 3.263152 1.072420 0.000000 11 H 3.526924 3.882824 3.256789 1.073938 1.822225 12 C 3.161900 3.984435 2.968056 1.316385 2.090817 13 H 3.745536 4.619414 3.253936 2.073751 3.040665 14 C 3.303348 4.216425 3.424894 2.490660 2.739353 15 H 4.257716 5.226520 4.251095 3.326528 3.706550 16 H 3.670839 4.410911 4.043465 2.687382 2.544413 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420634 1.076155 0.000000 14 C 3.476264 1.507434 2.207113 0.000000 15 H 4.215265 2.143325 2.426290 1.084541 0.000000 16 H 3.746888 2.141782 3.042664 1.083894 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937351 3.2743646 2.1924346 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2193391872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000062 0.000000 -0.000039 Rot= 1.000000 0.000025 0.000000 -0.000016 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=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684129710 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.81D-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= 1.37D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 6.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 5.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 3.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.51D-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 -0.001259721 0.001159512 0.000263462 2 1 -0.000309288 0.000082826 -0.000004342 3 1 -0.000060586 0.000303483 -0.000013784 4 6 0.001455332 0.000147777 0.001462040 5 1 0.000216266 0.000010939 -0.000023237 6 6 0.004288323 -0.000188755 0.005501579 7 1 0.000673131 -0.000017066 0.000548032 8 1 0.000275706 -0.000016419 0.000614563 9 6 -0.003121487 0.000182145 -0.006238993 10 1 -0.000436194 0.000017329 -0.000513327 11 1 -0.000205133 0.000014412 -0.000843594 12 6 -0.000695379 -0.000152077 -0.001941453 13 1 0.000113901 -0.000012802 -0.000185163 14 6 -0.000789010 -0.001147889 0.001030441 15 1 -0.000016087 -0.000303069 0.000062196 16 1 -0.000129774 -0.000080345 0.000281580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006238993 RMS 0.001546894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006989101 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.97033 # 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 1.413506 0.196821 0.001951 2 1 0 1.462003 1.278328 0.056120 3 1 0 2.427256 -0.176649 -0.094560 4 6 0 0.763205 -0.362603 1.241847 5 1 0 1.066058 -1.353313 1.533425 6 6 0 -0.188007 0.254550 1.910458 7 1 0 -0.673632 -0.196548 2.755390 8 1 0 -0.525393 1.235539 1.637751 9 6 0 -1.807565 -0.243327 -0.650713 10 1 0 -1.714359 -1.222932 -0.223836 11 1 0 -2.775565 0.215941 -0.578031 12 6 0 -0.789923 0.362748 -1.224995 13 1 0 -0.914938 1.352447 -1.628865 14 6 0 0.604585 -0.208167 -1.275899 15 1 0 1.130716 0.156653 -2.151441 16 1 0 0.567853 -1.289740 -1.337496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083949 0.000000 3 H 1.084658 1.752534 0.000000 4 C 1.507710 2.141710 2.142341 0.000000 5 H 2.206592 3.043803 2.426465 1.076218 0.000000 6 C 2.492103 2.685000 3.323496 1.316329 2.073658 7 H 3.477400 3.744631 4.211664 2.093535 2.420295 8 H 2.741187 2.540301 3.703148 2.090761 3.040684 9 C 3.315871 3.674932 4.271705 3.194506 3.776273 10 H 3.442415 4.052648 4.273686 3.004450 3.291760 11 H 4.229074 4.414499 5.239963 4.021139 4.656058 12 C 2.527455 2.747857 3.452401 3.003939 3.741445 13 H 3.068662 2.914535 3.982774 3.741463 4.609291 14 C 1.565652 2.172350 2.172253 2.527460 3.068650 15 H 2.172253 2.498246 2.454154 3.452405 3.982765 16 H 2.172351 3.055592 2.498248 2.747864 2.914521 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.072631 1.822627 0.000000 9 C 3.070903 3.590199 3.011324 0.000000 10 H 3.011298 3.318489 3.305031 1.072631 0.000000 11 H 3.590198 3.962319 3.318515 1.073886 1.822626 12 C 3.194538 4.021170 3.004506 1.316329 2.090761 13 H 3.776322 4.656104 3.291837 2.073658 3.040684 14 C 3.315897 4.229097 3.442454 2.492101 2.741183 15 H 4.271726 5.239983 4.273718 3.323502 3.703156 16 H 3.674963 4.414529 4.052692 2.685007 2.540313 11 12 13 14 15 11 H 0.000000 12 C 2.093535 0.000000 13 H 2.420296 1.076218 0.000000 14 C 3.477399 1.507710 2.206593 0.000000 15 H 4.211670 2.142343 2.426461 1.084658 0.000000 16 H 3.744637 2.141711 3.043800 1.083949 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156504 3.2129643 2.1705141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7475387304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000041 0.000000 -0.000026 Rot= 1.000000 0.000011 0.000000 -0.000007 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=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685159738 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.81D-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= 1.38D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 7.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-10 5.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 3.57D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.47D-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 -0.001158462 0.001159190 0.000242648 2 1 -0.000298169 0.000073029 -0.000007558 3 1 -0.000063045 0.000299319 -0.000009681 4 6 0.001258399 0.000177622 0.001237948 5 1 0.000173359 0.000009021 -0.000046158 6 6 0.003794261 -0.000237999 0.004760573 7 1 0.000580719 -0.000037312 0.000455992 8 1 0.000261694 -0.000016453 0.000558367 9 6 -0.002664402 0.000231601 -0.005474434 10 1 -0.000391461 0.000017182 -0.000476519 11 1 -0.000161613 0.000034940 -0.000720646 12 6 -0.000577947 -0.000181438 -0.001667223 13 1 0.000116159 -0.000010646 -0.000136572 14 6 -0.000726671 -0.001148535 0.000947788 15 1 -0.000020809 -0.000298865 0.000062621 16 1 -0.000122013 -0.000070657 0.000272855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474434 RMS 0.001356446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007813157 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28467 # 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 1.408035 0.202284 0.003008 2 1 0 1.445437 1.284361 0.055587 3 1 0 2.425624 -0.160464 -0.095220 4 6 0 0.769220 -0.361984 1.246909 5 1 0 1.075360 -1.354073 1.530505 6 6 0 -0.171122 0.253649 1.931994 7 1 0 -0.644500 -0.200247 2.782301 8 1 0 -0.511622 1.236039 1.667537 9 6 0 -1.819740 -0.242453 -0.675225 10 1 0 -1.735334 -1.223392 -0.249079 11 1 0 -2.787303 0.219541 -0.615927 12 6 0 -0.791911 0.362107 -1.232598 13 1 0 -0.908295 1.353118 -1.636008 14 6 0 0.601234 -0.213579 -1.271384 15 1 0 1.130479 0.140478 -2.149602 16 1 0 0.561159 -1.295642 -1.322278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752436 0.000000 4 C 1.507903 2.141721 2.141400 0.000000 5 H 2.205938 3.045270 2.427117 1.076284 0.000000 6 C 2.493464 2.682635 3.320267 1.316279 2.073567 7 H 3.478420 3.742575 4.208013 2.093369 2.419965 8 H 2.743062 2.535901 3.699317 2.090733 3.040718 9 C 3.328111 3.677856 4.285586 3.226702 3.805594 10 H 3.460761 4.061890 4.297332 3.041841 3.329263 11 H 4.240782 4.415977 5.252632 4.056746 4.690798 12 C 2.528247 2.741478 3.452426 3.018178 3.750561 13 H 3.062054 2.899357 3.972402 3.750579 4.614170 14 C 1.564591 2.171948 2.171310 2.528250 3.062042 15 H 2.171309 2.504102 2.447132 3.452428 3.972392 16 H 2.171948 3.055630 2.504103 2.741482 2.899342 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822985 0.000000 9 C 3.124364 3.652048 3.063600 0.000000 10 H 3.063574 3.380238 3.349580 1.072831 0.000000 11 H 3.652049 4.039279 3.380266 1.073840 1.822984 12 C 3.226730 4.056771 3.041892 1.316279 2.090733 13 H 3.805639 4.690840 3.329334 2.073567 3.040718 14 C 3.328133 4.240802 3.460795 2.493462 2.743060 15 H 4.285603 5.252648 4.297359 3.320273 3.699326 16 H 3.677883 4.416002 4.061928 2.682642 2.535914 11 12 13 14 15 11 H 0.000000 12 C 2.093369 0.000000 13 H 2.419965 1.076284 0.000000 14 C 3.478419 1.507904 2.205939 0.000000 15 H 4.208019 2.141401 2.427112 1.084768 0.000000 16 H 3.742581 2.141722 3.045267 1.084000 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388146 3.1538757 2.1493859 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2991131550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000020 0.000000 -0.000013 Rot= 1.000000 -0.000002 0.000000 0.000001 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686064889 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 5.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 3.48D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057234 0.001126147 0.000217394 2 1 -0.000282091 0.000059902 -0.000009353 3 1 -0.000066772 0.000288660 -0.000006335 4 6 0.001070108 0.000198305 0.001041094 5 1 0.000135109 0.000009776 -0.000062210 6 6 0.003357237 -0.000260122 0.004111051 7 1 0.000501933 -0.000049516 0.000378935 8 1 0.000247904 -0.000018306 0.000504580 9 6 -0.002265649 0.000253943 -0.004800590 10 1 -0.000348799 0.000018870 -0.000440953 11 1 -0.000125829 0.000047393 -0.000616413 12 6 -0.000481330 -0.000201580 -0.001412539 13 1 0.000114196 -0.000011170 -0.000095127 14 6 -0.000660069 -0.001116471 0.000866952 15 1 -0.000025341 -0.000288159 0.000064485 16 1 -0.000113373 -0.000057671 0.000259028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800590 RMS 0.001187620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009083334 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.59902 # 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 1.402333 0.208219 0.004084 2 1 0 1.427759 1.290776 0.054884 3 1 0 2.423890 -0.143056 -0.095782 4 6 0 0.775097 -0.361209 1.251667 5 1 0 1.083770 -1.355094 1.526348 6 6 0 -0.154166 0.252558 1.953249 7 1 0 -0.615841 -0.204832 2.808055 8 1 0 -0.496995 1.236800 1.698099 9 6 0 -1.831629 -0.241390 -0.699681 10 1 0 -1.756642 -1.224116 -0.275426 11 1 0 -2.798191 0.224026 -0.652903 12 6 0 -0.793686 0.361309 -1.239945 13 1 0 -0.900917 1.354051 -1.641815 14 6 0 0.597762 -0.219463 -1.266668 15 1 0 1.130100 0.123081 -2.147705 16 1 0 0.554139 -1.301918 -1.305982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084872 1.752384 0.000000 4 C 1.508024 2.141801 2.140497 0.000000 5 H 2.205157 3.046992 2.428223 1.076353 0.000000 6 C 2.494774 2.680331 3.316838 1.316228 2.073469 7 H 3.479352 3.740734 4.204290 2.093205 2.419618 8 H 2.745016 2.531353 3.695075 2.090731 3.040762 9 C 3.340051 3.679743 4.299280 3.258395 3.833418 10 H 3.479774 4.071142 4.321784 3.079988 3.366227 11 H 4.251621 4.415605 5.264529 4.091244 4.723598 12 C 2.528545 2.734101 3.451998 3.031707 3.758092 13 H 3.053993 2.881931 3.960542 3.758109 4.616894 14 C 1.563667 2.171685 2.170612 2.528547 3.053981 15 H 2.170612 2.510680 2.440310 3.451999 3.960532 16 H 2.171685 3.055688 2.510680 2.734104 2.881914 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823302 0.000000 9 C 3.177404 3.712639 3.116992 0.000000 10 H 3.116968 3.442126 3.396707 1.073017 0.000000 11 H 3.712641 4.113977 3.442154 1.073798 1.823302 12 C 3.258420 4.091265 3.080034 1.316229 2.090731 13 H 3.833459 4.723635 3.366293 2.073469 3.040762 14 C 3.340069 4.251637 3.479804 2.494773 2.745015 15 H 4.299294 5.264542 4.321807 3.316843 3.695084 16 H 3.679765 4.415626 4.071176 2.680337 2.531364 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419618 1.076353 0.000000 14 C 3.479351 1.508024 2.205158 0.000000 15 H 4.204294 2.140498 2.428218 1.084872 0.000000 16 H 3.740739 2.141802 3.046989 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632142 3.0970073 2.1290223 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8734439875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000014 0.000000 0.000009 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686859022 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-12 3.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.36D-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 -0.000956186 0.001061304 0.000192823 2 1 -0.000261102 0.000044653 -0.000009611 3 1 -0.000070934 0.000271397 -0.000003851 4 6 0.000895520 0.000209535 0.000876485 5 1 0.000101785 0.000012562 -0.000071243 6 6 0.002970201 -0.000259333 0.003540718 7 1 0.000434722 -0.000054547 0.000314344 8 1 0.000234253 -0.000021355 0.000452665 9 6 -0.001917120 0.000253376 -0.004205828 10 1 -0.000307763 0.000021763 -0.000406320 11 1 -0.000096380 0.000052640 -0.000527962 12 6 -0.000407868 -0.000212227 -0.001184127 13 1 0.000107997 -0.000013733 -0.000061140 14 6 -0.000593903 -0.001052592 0.000785863 15 1 -0.000029231 -0.000270850 0.000067082 16 1 -0.000103991 -0.000042594 0.000240102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205828 RMS 0.001037520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010823563 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.91338 # 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 1.396427 0.214484 0.005181 2 1 0 1.409257 1.297392 0.054089 3 1 0 2.421983 -0.124780 -0.096264 4 6 0 0.780791 -0.360299 1.256152 5 1 0 1.091243 -1.356331 1.521156 6 6 0 -0.137102 0.251368 1.974244 7 1 0 -0.587543 -0.210057 2.832820 8 1 0 -0.481483 1.237842 1.729285 9 6 0 -1.843235 -0.240231 -0.724123 10 1 0 -1.778135 -1.225125 -0.302841 11 1 0 -2.808336 0.229149 -0.689129 12 6 0 -0.795294 0.360376 -1.247008 13 1 0 -0.893005 1.355203 -1.646332 14 6 0 0.594181 -0.225675 -1.261775 15 1 0 1.129567 0.104818 -2.145683 16 1 0 0.546845 -1.308389 -1.288901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084968 1.752368 0.000000 4 C 1.508082 2.141930 2.139628 0.000000 5 H 2.204264 3.048879 2.429740 1.076423 0.000000 6 C 2.496053 2.678132 3.313217 1.316176 2.073359 7 H 3.480217 3.739112 4.200482 2.093034 2.419241 8 H 2.747061 2.526802 3.690458 2.090752 3.040808 9 C 3.351725 3.680843 4.312728 3.289593 3.859808 10 H 3.499314 4.080437 4.346771 3.118732 3.402574 11 H 4.261727 4.413797 5.275698 4.124730 4.754558 12 C 2.528419 2.725967 3.451153 3.044541 3.764152 13 H 3.044706 2.862723 3.947430 3.764167 4.617644 14 C 1.562856 2.171539 2.170128 2.528420 3.044694 15 H 2.170128 2.517828 2.433756 3.451153 3.947421 16 H 2.171539 3.055728 2.517828 2.725969 2.862707 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823581 0.000000 9 C 3.230131 3.772203 3.171479 0.000000 10 H 3.171457 3.504318 3.446309 1.073188 0.000000 11 H 3.772206 4.186759 3.504345 1.073761 1.823581 12 C 3.289615 4.124749 3.118773 1.316176 2.090752 13 H 3.859846 4.754592 3.402633 2.073359 3.040808 14 C 3.351741 4.261740 3.499340 2.496053 2.747060 15 H 4.312739 5.275708 4.346792 3.313222 3.690467 16 H 3.680862 4.413814 4.080466 2.678137 2.526812 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419241 1.076423 0.000000 14 C 3.480217 1.508083 2.204264 0.000000 15 H 4.200486 2.139629 2.429735 1.084968 0.000000 16 H 3.739116 2.141931 3.048877 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888824 3.0421468 2.1093404 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4685113229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000014 0.000000 0.000009 Rot= 1.000000 -0.000026 0.000000 0.000016 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=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553592 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-10 5.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 3.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.35D-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 -0.000855597 0.000968150 0.000171856 2 1 -0.000235747 0.000028818 -0.000008394 3 1 -0.000074512 0.000248000 -0.000002141 4 6 0.000736631 0.000211475 0.000744292 5 1 0.000073256 0.000016489 -0.000073725 6 6 0.002626179 -0.000239663 0.003038250 7 1 0.000377102 -0.000053540 0.000260145 8 1 0.000220620 -0.000024798 0.000402264 9 6 -0.001611547 0.000233927 -0.003678999 10 1 -0.000268088 0.000025061 -0.000372353 11 1 -0.000072239 0.000051825 -0.000452615 12 6 -0.000356856 -0.000213556 -0.000983864 13 1 0.000097936 -0.000017444 -0.000034298 14 6 -0.000530959 -0.000960371 0.000703529 15 1 -0.000032121 -0.000247415 0.000069455 16 1 -0.000094056 -0.000026958 0.000216599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678999 RMS 0.000903343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012987719 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.22774 # 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 1.390353 0.220908 0.006317 2 1 0 1.390278 1.304013 0.053305 3 1 0 2.419830 -0.106069 -0.096687 4 6 0 0.786269 -0.359287 1.260430 5 1 0 1.097743 -1.357746 1.515187 6 6 0 -0.119871 0.250194 1.995018 7 1 0 -0.559478 -0.215626 2.856788 8 1 0 -0.465026 1.239204 1.760938 9 6 0 -1.854569 -0.239091 -0.748621 10 1 0 -1.799645 -1.226460 -0.331308 11 1 0 -2.817859 0.234614 -0.724802 12 6 0 -0.796807 0.359342 -1.253787 13 1 0 -0.884809 1.356537 -1.649636 14 6 0 0.590491 -0.232044 -1.256747 15 1 0 1.128871 0.086122 -2.143462 16 1 0 0.539336 -1.314861 -1.271396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085056 1.752371 0.000000 4 C 1.508092 2.142088 2.138786 0.000000 5 H 2.203284 3.050842 2.431614 1.076494 0.000000 6 C 2.497311 2.676066 3.309415 1.316121 2.073232 7 H 3.481032 3.737695 4.196581 2.092853 2.418825 8 H 2.749191 2.522373 3.685502 2.090794 3.040854 9 C 3.363191 3.681479 4.325876 3.320355 3.884889 10 H 3.519226 4.089845 4.371989 3.157937 3.438260 11 H 4.271273 4.411064 5.286206 4.157355 4.783838 12 C 2.527983 2.717395 3.449963 3.056770 3.768943 13 H 3.034501 2.842321 3.933384 3.768957 4.616704 14 C 1.562139 2.171490 2.169814 2.527983 3.034490 15 H 2.169814 2.525347 2.427509 3.449963 3.933375 16 H 2.171490 3.055721 2.525347 2.717395 2.842306 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823825 0.000000 9 C 3.282702 3.831029 3.227084 0.000000 10 H 3.227063 3.567037 3.498314 1.073343 0.000000 11 H 3.831032 4.258026 3.567062 1.073727 1.823824 12 C 3.320374 4.157371 3.157974 1.316121 2.090794 13 H 3.884923 4.783868 3.438314 2.073232 3.040854 14 C 3.363204 4.271284 3.519249 2.497311 2.749191 15 H 4.325886 5.286215 4.372007 3.309420 3.685510 16 H 3.681495 4.411078 4.089870 2.676071 2.522382 11 12 13 14 15 11 H 0.000000 12 C 2.092852 0.000000 13 H 2.418824 1.076494 0.000000 14 C 3.481032 1.508092 2.203285 0.000000 15 H 4.196585 2.138787 2.431610 1.085056 0.000000 16 H 3.737699 2.142089 3.050840 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158924 2.9889953 2.0902153 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0811775961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000023 0.000000 0.000015 Rot= 1.000000 -0.000037 0.000000 0.000023 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688158046 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.84D-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= 1.41D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 5.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 3.17D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000755957 0.000852687 0.000155733 2 1 -0.000207026 0.000013984 -0.000005966 3 1 -0.000076478 0.000219525 -0.000001023 4 6 0.000593068 0.000204896 0.000641129 5 1 0.000048965 0.000020600 -0.000070750 6 6 0.002318737 -0.000205166 0.002593384 7 1 0.000327127 -0.000047892 0.000214524 8 1 0.000207066 -0.000027826 0.000353374 9 6 -0.001342391 0.000199651 -0.003209903 10 1 -0.000229749 0.000027952 -0.000339102 11 1 -0.000052592 0.000046348 -0.000387841 12 6 -0.000325402 -0.000206349 -0.000809958 13 1 0.000084770 -0.000021347 -0.000013629 14 6 -0.000472616 -0.000845803 0.000619881 15 1 -0.000033745 -0.000218917 0.000070602 16 1 -0.000083776 -0.000012344 0.000189545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209903 RMS 0.000782655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015500711 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54211 # 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 1.384152 0.227300 0.007524 2 1 0 1.371212 1.310435 0.052656 3 1 0 2.417370 -0.087411 -0.097065 4 6 0 0.791496 -0.358220 1.264581 5 1 0 1.103202 -1.359333 1.508714 6 6 0 -0.102397 0.249170 2.015618 7 1 0 -0.531524 -0.221202 2.880155 8 1 0 -0.447511 1.240968 1.792910 9 6 0 -1.865644 -0.238103 -0.773262 10 1 0 -1.820990 -1.228204 -0.360865 11 1 0 -2.826888 0.240084 -0.760118 12 6 0 -0.798316 0.358255 -1.260285 13 1 0 -0.876604 1.358048 -1.651786 14 6 0 0.586683 -0.238380 -1.251636 15 1 0 1.128004 0.067482 -2.140984 16 1 0 0.531669 -1.321133 -1.253871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085137 1.752380 0.000000 4 C 1.508068 2.142252 2.137963 0.000000 5 H 2.202251 3.052801 2.433793 1.076563 0.000000 6 C 2.498549 2.674140 3.305441 1.316064 2.073090 7 H 3.481807 3.736451 4.192579 2.092662 2.418372 8 H 2.751384 2.518147 3.680236 2.090854 3.040895 9 C 3.374523 3.682030 4.338682 3.350765 3.908787 10 H 3.539371 4.099493 4.397124 3.197504 3.473244 11 H 4.280455 4.407981 5.296143 4.189281 4.811584 12 C 2.527381 2.708747 3.448526 3.068515 3.772696 13 H 3.023726 2.821359 3.918772 3.772709 4.614386 14 C 1.561505 2.171518 2.169618 2.527381 3.023716 15 H 2.169618 2.533010 2.421583 3.448527 3.918764 16 H 2.171518 3.055649 2.533010 2.708747 2.821345 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073483 1.824035 0.000000 9 C 3.335315 3.889424 3.283899 0.000000 10 H 3.283880 3.630563 3.552746 1.073483 0.000000 11 H 3.889427 4.328171 3.630586 1.073697 1.824034 12 C 3.350782 4.189295 3.197537 1.316064 2.090854 13 H 3.908818 4.811611 3.473292 2.073090 3.040895 14 C 3.374534 4.280464 3.539390 2.498549 2.751384 15 H 4.338691 5.296151 4.397140 3.305446 3.680244 16 H 3.682044 4.407993 4.099515 2.674144 2.518155 11 12 13 14 15 11 H 0.000000 12 C 2.092662 0.000000 13 H 2.418372 1.076563 0.000000 14 C 3.481807 1.508068 2.202252 0.000000 15 H 4.192582 2.137963 2.433789 1.085136 0.000000 16 H 3.736454 2.142252 3.052799 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443424 2.9372212 2.0715043 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7077128036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000026 0.000000 0.000017 Rot= 1.000000 -0.000047 0.000000 0.000030 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=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680377 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.84D-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= 1.43D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 3.06D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.32D-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 -0.000658084 0.000722750 0.000144241 2 1 -0.000176302 0.000001534 -0.000002738 3 1 -0.000076007 0.000187528 -0.000000249 4 6 0.000462806 0.000191160 0.000561283 5 1 0.000028033 0.000024163 -0.000063842 6 6 0.002042430 -0.000159999 0.002197170 7 1 0.000283045 -0.000039147 0.000175987 8 1 0.000193861 -0.000029896 0.000306293 9 6 -0.001103870 0.000154702 -0.002789791 10 1 -0.000192904 0.000029892 -0.000306939 11 1 -0.000036831 0.000037764 -0.000331422 12 6 -0.000309226 -0.000191978 -0.000658117 13 1 0.000069501 -0.000024710 0.000002310 14 6 -0.000419095 -0.000716718 0.000535781 15 1 -0.000033983 -0.000186919 0.000069680 16 1 -0.000073374 -0.000000126 0.000160353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789791 RMS 0.000673593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018302109 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.85648 # 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 1.377875 0.233460 0.008840 2 1 0 1.352477 1.316465 0.052274 3 1 0 2.414561 -0.069325 -0.097399 4 6 0 0.796420 -0.357158 1.268686 5 1 0 1.107472 -1.361128 1.501978 6 6 0 -0.084595 0.248457 2.036093 7 1 0 -0.503590 -0.226424 2.903097 8 1 0 -0.428745 1.243277 1.825075 9 6 0 -1.876466 -0.237429 -0.798144 10 1 0 -1.841977 -1.230502 -0.391633 11 1 0 -2.835543 0.245197 -0.795231 12 6 0 -0.799912 0.357175 -1.266489 13 1 0 -0.868671 1.359776 -1.652749 14 6 0 0.582745 -0.244482 -1.246503 15 1 0 1.126951 0.049416 -2.138213 16 1 0 0.523907 -1.327015 -1.236762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085211 1.752381 0.000000 4 C 1.508023 2.142399 2.137152 0.000000 5 H 2.201202 3.054697 2.436236 1.076631 0.000000 6 C 2.499759 2.672331 3.301296 1.316005 2.072936 7 H 3.482546 3.735329 4.188468 2.092466 2.417893 8 H 2.753601 2.514146 3.674673 2.090930 3.040934 9 C 3.385809 3.682916 4.351117 3.380894 3.931558 10 H 3.559637 4.109578 4.421880 3.237364 3.507432 11 H 4.289471 4.405155 5.305609 4.220632 4.837853 12 C 2.526763 2.700399 3.446957 3.079880 3.775591 13 H 3.012713 2.800443 3.903980 3.775603 4.610940 14 C 1.560945 2.171605 2.169486 2.526763 3.012704 15 H 2.169486 2.540572 2.415980 3.446957 3.903973 16 H 2.171605 3.055508 2.540572 2.700399 2.800430 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824213 0.000000 9 C 3.388183 3.947670 3.342105 0.000000 10 H 3.342089 3.695227 3.609793 1.073608 0.000000 11 H 3.947672 4.397507 3.695247 1.073669 1.824213 12 C 3.380909 4.220645 3.237393 1.316005 2.090930 13 H 3.931585 4.837876 3.507473 2.072936 3.040934 14 C 3.385819 4.289479 3.559654 2.499759 2.753600 15 H 4.351125 5.305616 4.421894 3.301300 3.674679 16 H 3.682928 4.405165 4.109597 2.672335 2.514153 11 12 13 14 15 11 H 0.000000 12 C 2.092466 0.000000 13 H 2.417893 1.076631 0.000000 14 C 3.482546 1.508023 2.201202 0.000000 15 H 4.188471 2.137153 2.436232 1.085211 0.000000 16 H 3.735332 2.142400 3.054696 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743326 2.8865208 2.0530769 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3444786190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000022 0.000000 0.000014 Rot= 1.000000 -0.000058 0.000000 0.000036 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. SCF Done: E(RHF) = -231.689127734 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 5.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.94D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563094 0.000587085 0.000136164 2 1 -0.000145097 -0.000007558 0.000000771 3 1 -0.000072611 0.000153862 0.000000427 4 6 0.000343055 0.000172183 0.000498295 5 1 0.000009394 0.000026933 -0.000054692 6 6 0.001793171 -0.000108464 0.001842222 7 1 0.000243396 -0.000028889 0.000143391 8 1 0.000181469 -0.000030937 0.000261565 9 6 -0.000891033 0.000103376 -0.002411820 10 1 -0.000157843 0.000030810 -0.000276516 11 1 -0.000024539 0.000027661 -0.000281554 12 6 -0.000303712 -0.000172367 -0.000523038 13 1 0.000053200 -0.000027288 0.000015211 14 6 -0.000369852 -0.000581862 0.000452796 15 1 -0.000032859 -0.000153277 0.000066152 16 1 -0.000063046 0.000008732 0.000130624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411820 RMS 0.000574963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021410429 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17084 # 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 1.371586 0.239185 0.010306 2 1 0 1.334511 1.321929 0.052291 3 1 0 2.411386 -0.052350 -0.097667 4 6 0 0.800950 -0.356173 1.272800 5 1 0 1.110265 -1.363229 1.495143 6 6 0 -0.066377 0.248239 2.056476 7 1 0 -0.475650 -0.230913 2.925737 8 1 0 -0.408431 1.246349 1.857340 9 6 0 -1.887031 -0.237255 -0.823360 10 1 0 -1.862394 -1.233574 -0.423836 11 1 0 -2.843929 0.249577 -0.830215 12 6 0 -0.801686 0.356174 -1.272342 13 1 0 -0.861282 1.361821 -1.652338 14 6 0 0.578671 -0.250149 -1.241426 15 1 0 1.125690 0.032466 -2.135145 16 1 0 0.516120 -1.332333 -1.220522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084191 0.000000 3 H 1.085281 1.752366 0.000000 4 C 1.507968 2.142511 2.136350 0.000000 5 H 2.200173 3.056498 2.438926 1.076696 0.000000 6 C 2.500926 2.670591 3.296967 1.315948 2.072779 7 H 3.483248 3.734260 4.184236 2.092271 2.417409 8 H 2.755790 2.510331 3.668792 2.091020 3.040974 9 C 3.397143 3.684583 4.363165 3.410757 3.953107 10 H 3.579962 4.120376 4.445995 3.277469 3.540620 11 H 4.298506 4.403194 5.314709 4.251440 4.862518 12 C 2.526258 2.692707 3.445371 3.090893 3.777681 13 H 3.001732 2.780082 3.889375 3.777691 4.606467 14 C 1.560447 2.171734 2.169368 2.526258 3.001725 15 H 2.169368 2.547782 2.410711 3.445371 3.889369 16 H 2.171734 3.055310 2.547782 2.692707 2.780072 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073722 1.824361 0.000000 9 C 3.441502 4.005966 3.401983 0.000000 10 H 3.401969 3.761387 3.669849 1.073722 0.000000 11 H 4.005968 4.466183 3.761404 1.073642 1.824361 12 C 3.410770 4.251451 3.277494 1.315948 2.091020 13 H 3.953130 4.862539 3.540656 2.072779 3.040974 14 C 3.397151 4.298513 3.579976 2.500926 2.755789 15 H 4.363172 5.314714 4.446007 3.296971 3.668798 16 H 3.684593 4.403203 4.120392 2.670594 2.510337 11 12 13 14 15 11 H 0.000000 12 C 2.092271 0.000000 13 H 2.417409 1.076696 0.000000 14 C 3.483248 1.507968 2.200173 0.000000 15 H 4.184239 2.136350 2.438923 1.085281 0.000000 16 H 3.734262 2.142511 3.056497 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059352 2.8366799 2.0348452 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9886455659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= -0.000011 0.000000 0.000007 Rot= 1.000000 -0.000069 0.000000 0.000044 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=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506973 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 5.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.82D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472409 0.000454155 0.000129717 2 1 -0.000114888 -0.000012807 0.000004015 3 1 -0.000066166 0.000120400 0.000001175 4 6 0.000231072 0.000150395 0.000446559 5 1 -0.000008011 0.000029311 -0.000044861 6 6 0.001568448 -0.000054889 0.001522910 7 1 0.000207132 -0.000018586 0.000115933 8 1 0.000170526 -0.000031599 0.000219845 9 6 -0.000699837 0.000049995 -0.002071319 10 1 -0.000124878 0.000031350 -0.000248692 11 1 -0.000015430 0.000017510 -0.000236953 12 6 -0.000304993 -0.000149951 -0.000399821 13 1 0.000036819 -0.000029479 0.000026704 14 6 -0.000323955 -0.000449698 0.000373017 15 1 -0.000030492 -0.000119862 0.000059842 16 1 -0.000052938 0.000013754 0.000101929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071319 RMS 0.000486246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025028710 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.48518 # 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 1.365367 0.244275 0.011954 2 1 0 1.317783 1.326666 0.052822 3 1 0 2.407859 -0.037045 -0.097815 4 6 0 0.804938 -0.355342 1.276935 5 1 0 1.111107 -1.365793 1.488267 6 6 0 -0.047665 0.248734 2.076770 7 1 0 -0.447778 -0.234282 2.948121 8 1 0 -0.386157 1.250487 1.889636 9 6 0 -1.897309 -0.237797 -0.848979 10 1 0 -1.882004 -1.237729 -0.457817 11 1 0 -2.852123 0.252836 -0.865023 12 6 0 -0.803710 0.355333 -1.277715 13 1 0 -0.854691 1.364345 -1.650151 14 6 0 0.574467 -0.255181 -1.236494 15 1 0 1.124183 0.017189 -2.131820 16 1 0 0.508407 -1.336933 -1.205624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084207 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142571 2.135558 0.000000 5 H 2.199197 3.058194 2.441883 1.076760 0.000000 6 C 2.502028 2.668848 3.292429 1.315894 2.072628 7 H 3.483904 3.733165 4.179867 2.092084 2.416943 8 H 2.757895 2.506611 3.662543 2.091123 3.041023 9 C 3.408614 3.687493 4.374816 3.440270 3.973117 10 H 3.600338 4.132252 4.469247 3.317774 3.572444 11 H 4.307712 4.402688 5.323537 4.281583 4.885194 12 C 2.525960 2.685991 3.443879 3.101458 3.778817 13 H 2.990954 2.760648 3.875291 3.778825 4.600836 14 C 1.560001 2.171887 2.169217 2.525960 2.990948 15 H 2.169217 2.554383 2.405814 3.443879 3.875286 16 H 2.171887 3.055083 2.554382 2.685991 2.760639 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824481 0.000000 9 C 3.495411 4.064373 3.463897 0.000000 10 H 3.463885 3.829403 3.733538 1.073827 0.000000 11 H 4.064375 4.534118 3.829417 1.073615 1.824481 12 C 3.440281 4.281592 3.317795 1.315894 2.091123 13 H 3.973137 4.885212 3.572475 2.072628 3.041023 14 C 3.408621 4.307717 3.600350 2.502028 2.757895 15 H 4.374822 5.323542 4.469256 3.292432 3.662548 16 H 3.687501 4.402695 4.132265 2.668850 2.506615 11 12 13 14 15 11 H 0.000000 12 C 2.092084 0.000000 13 H 2.416943 1.076760 0.000000 14 C 3.483904 1.507912 2.199198 0.000000 15 H 4.179870 2.135558 2.441880 1.085348 0.000000 16 H 3.733166 2.142572 3.058193 1.084207 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391568 2.7876279 2.0167912 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6388370693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000006 0.000000 -0.000004 Rot= 1.000000 -0.000083 0.000000 0.000052 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=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825068 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 5.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.71D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.22D-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 -0.000387580 0.000331126 0.000123142 2 1 -0.000086911 -0.000014254 0.000006519 3 1 -0.000056922 0.000088795 0.000002053 4 6 0.000125006 0.000128418 0.000402643 5 1 -0.000025120 0.000032539 -0.000035508 6 6 0.001367407 -0.000003441 0.001235308 7 1 0.000173626 -0.000009461 0.000093231 8 1 0.000161768 -0.000033360 0.000181753 9 6 -0.000527067 -0.000001290 -0.001765849 10 1 -0.000094240 0.000032992 -0.000224407 11 1 -0.000009418 0.000008540 -0.000196893 12 6 -0.000310790 -0.000127353 -0.000285308 13 1 0.000020990 -0.000032524 0.000038138 14 6 -0.000280541 -0.000327386 0.000298634 15 1 -0.000027054 -0.000088328 0.000050957 16 1 -0.000043154 0.000014988 0.000075587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765849 RMS 0.000407549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029756598 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79948 # 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 1.359325 0.248530 0.013805 2 1 0 1.302804 1.330532 0.053958 3 1 0 2.404031 -0.024001 -0.097759 4 6 0 0.808165 -0.354750 1.281050 5 1 0 1.109315 -1.369029 1.481294 6 6 0 -0.028409 0.250179 2.096927 7 1 0 -0.420172 -0.236145 2.970196 8 1 0 -0.361400 1.256064 1.921898 9 6 0 -1.907236 -0.239295 -0.875027 10 1 0 -1.900527 -1.243342 -0.494018 11 1 0 -2.860164 0.254589 -0.899449 12 6 0 -0.806042 0.354736 -1.282394 13 1 0 -0.849141 1.367561 -1.645547 14 6 0 0.570163 -0.259378 -1.231815 15 1 0 1.122380 0.004175 -2.128321 16 1 0 0.500907 -1.340673 -1.192570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507857 2.142568 2.134782 0.000000 5 H 2.198301 3.059797 2.445158 1.076825 0.000000 6 C 2.503040 2.667023 3.287641 1.315846 2.072499 7 H 3.484504 3.731966 4.175341 2.091911 2.416523 8 H 2.759863 2.502862 3.655843 2.091241 3.041093 9 C 3.420295 3.692117 4.386059 3.469207 3.991006 10 H 3.620802 4.145653 4.491440 3.358195 3.602333 11 H 4.317193 4.404195 5.332172 4.310742 4.905184 12 C 2.525911 2.680531 3.442582 3.111315 3.778615 13 H 2.980437 2.742363 3.862022 3.778622 4.593649 14 C 1.559588 2.172047 2.168999 2.525911 2.980431 15 H 2.168999 2.560101 2.401376 3.442582 3.862018 16 H 2.172047 3.054867 2.560101 2.680531 2.742355 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073929 1.824574 0.000000 9 C 3.549942 4.122755 3.528243 0.000000 10 H 3.528233 3.899574 3.801657 1.073929 0.000000 11 H 4.122757 4.600927 3.899586 1.073587 1.824574 12 C 3.469216 4.310750 3.358212 1.315846 2.091241 13 H 3.991022 4.905198 3.602359 2.072499 3.041093 14 C 3.420301 4.317198 3.620812 2.503040 2.759862 15 H 4.386064 5.332176 4.491448 3.287644 3.655847 16 H 3.692123 4.404201 4.145664 2.667025 2.502865 11 12 13 14 15 11 H 0.000000 12 C 2.091911 0.000000 13 H 2.416523 1.076825 0.000000 14 C 3.484504 1.507858 2.198301 0.000000 15 H 4.175343 2.134783 2.445156 1.085416 0.000000 16 H 3.731967 2.142568 3.059796 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738926 2.7394808 1.9989860 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2955942189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000029 0.000000 -0.000019 Rot= 1.000000 -0.000100 0.000001 0.000063 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=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089399 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 5.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.24D-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 -0.000310205 0.000223112 0.000115127 2 1 -0.000062075 -0.000012469 0.000007988 3 1 -0.000045496 0.000060331 0.000002992 4 6 0.000024480 0.000108680 0.000365948 5 1 -0.000042623 0.000038791 -0.000027269 6 6 0.001190590 0.000042242 0.000977089 7 1 0.000142695 -0.000002310 0.000075195 8 1 0.000155981 -0.000038685 0.000147762 9 6 -0.000370362 -0.000046857 -0.001494916 10 1 -0.000065999 0.000038194 -0.000204587 11 1 -0.000006496 0.000001546 -0.000161176 12 6 -0.000320740 -0.000107001 -0.000178889 13 1 0.000005973 -0.000038596 0.000050424 14 6 -0.000239155 -0.000220037 0.000231676 15 1 -0.000022757 -0.000059951 0.000040093 16 1 -0.000033811 0.000013010 0.000052542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494916 RMS 0.000339559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036989869 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 9.11373 # 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 1.353601 0.251751 0.015858 2 1 0 1.290140 1.333397 0.055748 3 1 0 2.399986 -0.013836 -0.097389 4 6 0 0.810347 -0.354470 1.285051 5 1 0 1.104032 -1.373152 1.474088 6 6 0 -0.008614 0.252814 2.116828 7 1 0 -0.393180 -0.236133 2.991794 8 1 0 -0.333595 1.263470 1.954021 9 6 0 -1.916710 -0.241988 -0.901444 10 1 0 -1.917628 -1.250809 -0.532900 11 1 0 -2.868053 0.254469 -0.933106 12 6 0 -0.808718 0.354460 -1.286083 13 1 0 -0.844873 1.371691 -1.637697 14 6 0 0.565821 -0.262543 -1.227513 15 1 0 1.120224 -0.005955 -2.124777 16 1 0 0.493821 -1.343428 -1.181892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084241 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142495 2.134039 0.000000 5 H 2.197505 3.061329 2.448831 1.076893 0.000000 6 C 2.503938 2.665047 3.282562 1.315806 2.072405 7 H 3.485035 3.730598 4.170640 2.091758 2.416172 8 H 2.761644 2.498969 3.648596 2.091376 3.041197 9 C 3.432223 3.698911 4.396865 3.497178 4.005941 10 H 3.641396 4.161058 4.512379 3.398561 3.629518 11 H 4.326997 4.408229 5.340659 4.338393 4.921503 12 C 2.526108 2.676571 3.441572 3.120046 3.776480 13 H 2.970151 2.725344 3.849850 3.776485 4.584277 14 C 1.559188 2.172193 2.168686 2.526108 2.970147 15 H 2.168686 2.564649 2.397531 3.441572 3.849847 16 H 2.172193 3.054712 2.564649 2.676571 2.725338 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824646 0.000000 9 C 3.604944 4.180727 3.595321 0.000000 10 H 3.595313 3.972025 3.874988 1.074031 0.000000 11 H 4.180728 4.665890 3.972034 1.073557 1.824646 12 C 3.497185 4.338399 3.398575 1.315806 2.091376 13 H 4.005954 4.921515 3.629538 2.072405 3.041197 14 C 3.432228 4.327001 3.641404 2.503938 2.761644 15 H 4.396869 5.340662 4.512385 3.282564 3.648600 16 H 3.698916 4.408234 4.161067 2.665048 2.498971 11 12 13 14 15 11 H 0.000000 12 C 2.091758 0.000000 13 H 2.416172 1.076893 0.000000 14 C 3.485035 1.507806 2.197505 0.000000 15 H 4.170642 2.134039 2.448829 1.085487 0.000000 16 H 3.730598 2.142495 3.061328 1.084241 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098795 2.6925697 1.9815974 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9615835862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000058 0.000000 -0.000037 Rot= 1.000000 -0.000122 0.000001 0.000077 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=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307872 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241702 0.000133083 0.000105104 2 1 -0.000040957 -0.000008634 0.000008384 3 1 -0.000033023 0.000035935 0.000003815 4 6 -0.000068985 0.000092902 0.000338117 5 1 -0.000060921 0.000051069 -0.000020374 6 6 0.001039181 0.000079494 0.000747488 7 1 0.000114516 0.000002674 0.000061752 8 1 0.000153894 -0.000050826 0.000118196 9 6 -0.000228498 -0.000084053 -0.001259276 10 1 -0.000040106 0.000050204 -0.000190045 11 1 -0.000006520 -0.000003280 -0.000129929 12 6 -0.000335687 -0.000090619 -0.000082635 13 1 -0.000008221 -0.000050694 0.000064037 14 6 -0.000199916 -0.000130610 0.000173683 15 1 -0.000017939 -0.000035651 0.000028355 16 1 -0.000025117 0.000009007 0.000033326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259276 RMS 0.000283434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049379185 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.42789 # 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 1.348356 0.253761 0.018090 2 1 0 1.280370 1.335152 0.058184 3 1 0 2.395842 -0.007149 -0.096588 4 6 0 0.811177 -0.354555 1.288807 5 1 0 1.094385 -1.378313 1.466493 6 6 0 0.011623 0.256830 2.136266 7 1 0 -0.367279 -0.233948 3.012639 8 1 0 -0.302279 1.272999 1.985790 9 6 0 -1.925587 -0.246068 -0.928054 10 1 0 -1.932917 -1.260428 -0.574790 11 1 0 -2.875750 0.252182 -0.965443 12 6 0 -0.811751 0.354558 -1.288448 13 1 0 -0.842124 1.376892 -1.625745 14 6 0 0.561534 -0.264500 -1.223728 15 1 0 1.117665 -0.012605 -2.121347 16 1 0 0.487405 -1.345091 -1.174110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507757 2.142355 2.133348 0.000000 5 H 2.196825 3.062811 2.452978 1.076967 0.000000 6 C 2.504703 2.662878 3.277167 1.315775 2.072356 7 H 3.485483 3.729025 4.165762 2.091627 2.415906 8 H 2.763202 2.494855 3.640732 2.091531 3.041347 9 C 3.444375 3.708245 4.407172 3.523651 4.016972 10 H 3.662108 4.178864 4.531837 3.438554 3.653121 11 H 4.337097 4.415197 5.349004 4.363852 4.933031 12 C 2.526512 2.674313 3.440932 3.127136 3.771723 13 H 2.960037 2.709675 3.839051 3.771727 4.571997 14 C 1.558780 2.172305 2.168262 2.526512 2.960034 15 H 2.168262 2.567738 2.394455 3.440932 3.839049 16 H 2.172305 3.054676 2.567737 2.674313 2.709671 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824701 0.000000 9 C 3.660020 4.237633 3.665130 0.000000 10 H 3.665124 4.046546 3.953960 1.074140 0.000000 11 H 4.237634 4.727990 4.046553 1.073527 1.824701 12 C 3.523657 4.363856 3.438564 1.315775 2.091531 13 H 4.016982 4.933041 3.653136 2.072356 3.041347 14 C 3.444379 4.337100 3.662114 2.504702 2.763202 15 H 4.407175 5.349006 4.531841 3.277168 3.640735 16 H 3.708249 4.415200 4.178871 2.662879 2.494857 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415906 1.076967 0.000000 14 C 3.485483 1.507758 2.196825 0.000000 15 H 4.165763 2.133348 2.452977 1.085565 0.000000 16 H 3.729026 2.142355 3.062811 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466733 2.6474313 1.9648766 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6413860112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000091 -0.000001 -0.000057 Rot= 1.000000 -0.000148 0.000001 0.000093 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=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488829 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-10 5.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.43D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.28D-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 -0.000183007 0.000062166 0.000093229 2 1 -0.000023847 -0.000004691 0.000007977 3 1 -0.000021338 0.000016301 0.000004338 4 6 -0.000152076 0.000081653 0.000321207 5 1 -0.000079875 0.000072471 -0.000014866 6 6 0.000913804 0.000107056 0.000547362 7 1 0.000089611 0.000006070 0.000052431 8 1 0.000155764 -0.000073013 0.000093263 9 6 -0.000101971 -0.000111620 -0.001059862 10 1 -0.000016614 0.000072250 -0.000181119 11 1 -0.000008843 -0.000006524 -0.000103420 12 6 -0.000356065 -0.000078792 -0.000000419 13 1 -0.000021517 -0.000071918 0.000078885 14 6 -0.000163379 -0.000060226 0.000125439 15 1 -0.000013226 -0.000016108 0.000017481 16 1 -0.000017422 0.000004924 0.000018075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059862 RMS 0.000240445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070706008 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74198 # 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 1.343743 0.254454 0.020450 2 1 0 1.273942 1.335742 0.061192 3 1 0 2.391726 -0.004358 -0.095270 4 6 0 0.810411 -0.355006 1.292187 5 1 0 1.079760 -1.384496 1.458423 6 6 0 0.032107 0.262287 2.154973 7 1 0 -0.342986 -0.229460 3.032407 8 1 0 -0.267291 1.284692 2.016869 9 6 0 -1.933709 -0.251595 -0.954565 10 1 0 -1.946021 -1.272246 -0.619686 11 1 0 -2.883183 0.247600 -0.995854 12 6 0 -0.815128 0.355032 -1.289211 13 1 0 -0.841079 1.383152 -1.609100 14 6 0 0.557414 -0.265143 -1.220575 15 1 0 1.114682 -0.015356 -2.118184 16 1 0 0.481920 -1.345614 -1.169598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085653 1.752082 0.000000 4 C 1.507713 2.142157 2.132733 0.000000 5 H 2.196272 3.064254 2.457640 1.077048 0.000000 6 C 2.505322 2.660522 3.271467 1.315753 2.072354 7 H 3.485844 3.727255 4.160731 2.091519 2.415727 8 H 2.764509 2.490518 3.632238 2.091701 3.041541 9 C 3.456651 3.720273 4.416889 3.548068 4.023305 10 H 3.682817 4.199209 4.549572 3.477716 3.672396 11 H 4.347393 4.425278 5.357163 4.386445 4.938839 12 C 2.527065 2.673873 3.440723 3.132116 3.763782 13 H 2.950058 2.695448 3.829869 3.763785 4.556226 14 C 1.558345 2.172366 2.167723 2.527065 2.950056 15 H 2.167723 2.569146 2.392310 3.440723 3.829867 16 H 2.172366 3.054802 2.569146 2.673873 2.695444 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.714531 4.292649 3.737185 0.000000 10 H 3.737180 4.122488 4.038253 1.074255 0.000000 11 H 4.292650 4.786133 4.122493 1.073499 1.824748 12 C 3.548072 4.386449 3.477724 1.315753 2.091701 13 H 4.023312 4.938846 3.672408 2.072354 3.041541 14 C 3.456654 4.347395 3.682821 2.505322 2.764509 15 H 4.416891 5.357165 4.549576 3.271468 3.632240 16 H 3.720275 4.425281 4.199214 2.660523 2.490519 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415727 1.077048 0.000000 14 C 3.485844 1.507713 2.196272 0.000000 15 H 4.160732 2.132733 2.457639 1.085653 0.000000 16 H 3.727255 2.142157 3.064254 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0837163 2.6046990 1.9490998 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3404863144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000125 -0.000001 -0.000079 Rot= 1.000000 -0.000175 0.000001 0.000111 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=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640618 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.84D-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= 1.52D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.29D-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 -0.000134290 0.000010026 0.000080314 2 1 -0.000010762 -0.000003041 0.000007271 3 1 -0.000012836 0.000001900 0.000004472 4 6 -0.000220252 0.000074339 0.000315028 5 1 -0.000098417 0.000104152 -0.000010780 6 6 0.000813003 0.000125231 0.000379077 7 1 0.000068669 0.000009026 0.000045999 8 1 0.000160722 -0.000106237 0.000073032 9 6 0.000006453 -0.000129837 -0.000896380 10 1 0.000004050 0.000105331 -0.000177058 11 1 -0.000012067 -0.000009345 -0.000081732 12 6 -0.000379748 -0.000070964 0.000063738 13 1 -0.000033436 -0.000103428 0.000094024 14 6 -0.000130346 -0.000008542 0.000086747 15 1 -0.000009575 -0.000001775 0.000009674 16 1 -0.000011169 0.000003164 0.000006573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896380 RMS 0.000211014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103732920 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.05602 # 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 1.339845 0.253852 0.022877 2 1 0 1.270978 1.335211 0.064631 3 1 0 2.387735 -0.005500 -0.093412 4 6 0 0.807971 -0.355753 1.295110 5 1 0 1.060081 -1.391461 1.449907 6 6 0 0.052592 0.269056 2.172709 7 1 0 -0.320668 -0.222791 3.050838 8 1 0 -0.228896 1.298237 2.046891 9 6 0 -1.940965 -0.258438 -0.980653 10 1 0 -1.956721 -1.285946 -0.667194 11 1 0 -2.890277 0.240845 -1.023896 12 6 0 -0.818811 0.355813 -1.288269 13 1 0 -0.841799 1.390232 -1.587705 14 6 0 0.553551 -0.264498 -1.218102 15 1 0 1.111296 -0.014173 -2.115386 16 1 0 0.477544 -1.345043 -1.168403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084355 0.000000 3 H 1.085753 1.752036 0.000000 4 C 1.507676 2.141918 2.132211 0.000000 5 H 2.195846 3.065650 2.462800 1.077132 0.000000 6 C 2.505800 2.658034 3.265513 1.315737 2.072388 7 H 3.486121 3.725337 4.155594 2.091431 2.415623 8 H 2.765560 2.486030 3.623173 2.091876 3.041763 9 C 3.468895 3.734825 4.425926 3.570045 4.024629 10 H 3.703312 4.221856 4.565420 3.515596 3.687051 11 H 4.357733 4.438307 5.365062 4.405764 4.938568 12 C 2.527705 2.675215 3.440954 3.134740 3.752440 13 H 2.940222 2.682735 3.822416 3.752443 4.536745 14 C 1.557875 2.172366 2.167081 2.527705 2.940220 15 H 2.167081 2.568815 2.391182 3.440954 3.822415 16 H 2.172366 3.055106 2.568814 2.675215 2.682732 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.767786 4.345061 3.810570 0.000000 10 H 3.810567 4.198896 4.126699 1.074373 0.000000 11 H 4.345061 4.839556 4.198900 1.073474 1.824789 12 C 3.570048 4.405766 3.515602 1.315737 2.091876 13 H 4.024635 4.938573 3.687059 2.072389 3.041763 14 C 3.468897 4.357734 3.703315 2.505800 2.765560 15 H 4.425927 5.365063 4.565423 3.265514 3.623174 16 H 3.734827 4.438309 4.221860 2.658035 2.486031 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077132 0.000000 14 C 3.486121 1.507676 2.195846 0.000000 15 H 4.155595 2.132211 2.462800 1.085753 0.000000 16 H 3.725338 2.141919 3.065650 1.084355 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205395 2.5648736 1.9344661 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0633880904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000159 -0.000001 -0.000100 Rot= 1.000000 -0.000201 0.000001 0.000127 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=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770845 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.29D-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 -0.000095067 -0.000025159 0.000067611 2 1 -0.000001405 -0.000005331 0.000006760 3 1 -0.000009319 -0.000007296 0.000004301 4 6 -0.000269809 0.000069811 0.000316148 5 1 -0.000114453 0.000143303 -0.000007991 6 6 0.000733023 0.000135397 0.000244886 7 1 0.000052250 0.000012582 0.000040844 8 1 0.000166467 -0.000147250 0.000057224 9 6 0.000093115 -0.000140040 -0.000766400 10 1 0.000021121 0.000146214 -0.000175650 11 1 -0.000014502 -0.000012795 -0.000064673 12 6 -0.000402032 -0.000066034 0.000107963 13 1 -0.000043165 -0.000142434 0.000107498 14 6 -0.000101724 0.000026263 0.000056620 15 1 -0.000007833 0.000007392 0.000006526 16 1 -0.000006665 0.000005376 -0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766400 RMS 0.000193507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146924102 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.37009 # 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 1.336636 0.252123 0.025312 2 1 0 1.271180 1.333706 0.068332 3 1 0 2.383898 -0.010162 -0.091063 4 6 0 0.803980 -0.356668 1.297575 5 1 0 1.035851 -1.398794 1.441069 6 6 0 0.072884 0.276843 2.189364 7 1 0 -0.300385 -0.214302 3.067856 8 1 0 -0.187682 1.313030 2.075617 9 6 0 -1.947336 -0.266303 -1.006097 10 1 0 -1.965047 -1.300925 -0.716682 11 1 0 -2.896985 0.232280 -1.049484 12 6 0 -0.822744 0.356773 -1.285731 13 1 0 -0.844181 1.397716 -1.562065 14 6 0 0.549986 -0.262731 -1.216261 15 1 0 1.107563 -0.009469 -2.112956 16 1 0 0.474302 -1.343520 -1.170185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084415 0.000000 3 H 1.085862 1.752007 0.000000 4 C 1.507647 2.141653 2.131789 0.000000 5 H 2.195533 3.066976 2.468392 1.077210 0.000000 6 C 2.506152 2.655494 3.259372 1.315723 2.072441 7 H 3.486325 3.723344 4.150400 2.091360 2.415571 8 H 2.766373 2.481512 3.613636 2.092041 3.041985 9 C 3.480954 3.751436 4.434240 3.589542 4.021263 10 H 3.723389 4.246257 4.579388 3.551952 3.697412 11 H 4.367966 4.453791 5.372623 4.421843 4.932591 12 C 2.528381 2.678135 3.441574 3.135076 3.737891 13 H 2.930548 2.671526 3.816604 3.737893 4.513735 14 C 1.557369 2.172306 2.166356 2.528381 2.930547 15 H 2.166356 2.566887 2.391042 3.441574 3.816603 16 H 2.172306 3.055565 2.566887 2.678135 2.671524 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.819329 4.394570 3.884281 0.000000 10 H 3.884279 4.274878 4.217668 1.074484 0.000000 11 H 4.394570 4.888175 4.274880 1.073453 1.824824 12 C 3.589544 4.421844 3.551956 1.315723 2.092041 13 H 4.021267 4.932594 3.697418 2.072441 3.041985 14 C 3.480956 4.367967 3.723391 2.506152 2.766373 15 H 4.434241 5.372624 4.579390 3.259373 3.613637 16 H 3.751438 4.453792 4.246259 2.655494 2.481512 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077210 0.000000 14 C 3.486325 1.507647 2.195533 0.000000 15 H 4.150401 2.131789 2.468392 1.085862 0.000000 16 H 3.723344 2.141653 3.066976 1.084415 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569938 2.5280946 1.9210057 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8117587219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000188 -0.000001 -0.000119 Rot= 1.000000 -0.000221 0.000001 0.000140 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=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885634 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.28D-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 -0.000064619 -0.000046592 0.000056362 2 1 0.000004798 -0.000011172 0.000006647 3 1 -0.000010617 -0.000012086 0.000004016 4 6 -0.000300341 0.000067286 0.000319926 5 1 -0.000125796 0.000183874 -0.000006025 6 6 0.000669317 0.000139092 0.000144055 7 1 0.000040365 0.000016905 0.000035891 8 1 0.000170228 -0.000189524 0.000045055 9 6 0.000156710 -0.000143735 -0.000665495 10 1 0.000034065 0.000188392 -0.000174024 11 1 -0.000015177 -0.000017047 -0.000051792 12 6 -0.000418548 -0.000063245 0.000133880 13 1 -0.000050144 -0.000182900 0.000117095 14 6 -0.000078300 0.000047394 0.000033861 15 1 -0.000008094 0.000012191 0.000007795 16 1 -0.000003847 0.000011166 -0.000007247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669317 RMS 0.000184276 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 = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194109203 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.68424 # 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 1.333998 0.249523 0.027721 2 1 0 1.273958 1.331428 0.072145 3 1 0 2.380183 -0.017638 -0.088319 4 6 0 0.798701 -0.357604 1.299649 5 1 0 1.007915 -1.406039 1.432066 6 6 0 0.092913 0.285292 2.204989 7 1 0 -0.281893 -0.204464 3.083581 8 1 0 -0.144319 1.328388 2.103014 9 6 0 -1.952896 -0.274834 -1.030856 10 1 0 -1.971254 -1.316492 -0.767535 11 1 0 -2.903307 0.222374 -1.072892 12 6 0 -0.826880 0.357762 -1.281862 13 1 0 -0.848010 1.405139 -1.533010 14 6 0 0.546698 -0.260098 -1.214929 15 1 0 1.103547 -0.001950 -2.110820 16 1 0 0.472072 -1.341245 -1.174344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084480 0.000000 3 H 1.085975 1.751987 0.000000 4 C 1.507629 2.141369 2.131458 0.000000 5 H 2.195313 3.068206 2.474337 1.077275 0.000000 6 C 2.506405 2.652978 3.253095 1.315710 2.072496 7 H 3.486472 3.721342 4.145178 2.091303 2.415552 8 H 2.766986 2.477085 3.603725 2.092188 3.042187 9 C 3.492736 3.769519 4.441857 3.606854 4.013977 10 H 3.742931 4.271761 4.591662 3.586833 3.704283 11 H 4.377995 4.471091 5.379801 4.435109 4.921809 12 C 2.529055 2.682327 3.442488 3.133443 3.720601 13 H 2.921043 2.661711 3.812172 3.720602 4.487634 14 C 1.556835 2.172193 2.165573 2.529055 2.921042 15 H 2.165573 2.563644 2.391768 3.442488 3.812171 16 H 2.172193 3.056131 2.563644 2.682327 2.661709 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.869079 4.441373 3.957577 0.000000 10 H 3.957575 4.349902 4.309656 1.074582 0.000000 11 H 4.441374 4.932572 4.349904 1.073436 1.824849 12 C 3.606855 4.435110 3.586836 1.315710 2.092188 13 H 4.013980 4.921811 3.704287 2.072496 3.042187 14 C 3.492737 4.377996 3.742932 2.506405 2.766986 15 H 4.441858 5.379801 4.591663 3.253096 3.603725 16 H 3.769519 4.471092 4.271762 2.652978 2.477085 11 12 13 14 15 11 H 0.000000 12 C 2.091303 0.000000 13 H 2.415552 1.077275 0.000000 14 C 3.486472 1.507629 2.195313 0.000000 15 H 4.145178 2.131458 2.474337 1.085975 0.000000 16 H 3.721342 2.141369 3.068206 1.084480 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933109 2.4941127 1.9085793 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5840612852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000212 -0.000001 -0.000134 Rot= 1.000000 -0.000236 0.000001 0.000149 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989341 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.23D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.26D-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 -0.000042064 -0.000058111 0.000047260 2 1 0.000008565 -0.000018572 0.000006811 3 1 -0.000014809 -0.000013796 0.000003777 4 6 -0.000315162 0.000066576 0.000323388 5 1 -0.000131458 0.000220279 -0.000004223 6 6 0.000618111 0.000137580 0.000071547 7 1 0.000032352 0.000021363 0.000031022 8 1 0.000170304 -0.000227225 0.000035441 9 6 0.000200154 -0.000142180 -0.000588085 10 1 0.000043079 0.000226039 -0.000170146 11 1 -0.000014263 -0.000021465 -0.000042441 12 6 -0.000428037 -0.000062398 0.000145763 13 1 -0.000054498 -0.000219245 0.000121615 14 6 -0.000060290 0.000058686 0.000017354 15 1 -0.000009668 0.000013934 0.000011674 16 1 -0.000002316 0.000018537 -0.000010756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618111 RMS 0.000179457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238668173 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99849 # 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 1.331777 0.246311 0.030091 2 1 0 1.278645 1.328582 0.075958 3 1 0 2.376518 -0.027176 -0.085275 4 6 0 0.792427 -0.358426 1.301436 5 1 0 0.977153 -1.412804 1.423046 6 6 0 0.112709 0.294086 2.219738 7 1 0 -0.264786 -0.193719 3.098246 8 1 0 -0.099363 1.343720 2.129203 9 6 0 -1.957767 -0.283711 -1.055027 10 1 0 -1.975685 -1.332052 -0.819307 11 1 0 -2.909276 0.211566 -1.094588 12 6 0 -0.831185 0.358644 -1.276970 13 1 0 -0.853043 1.412106 -1.501393 14 6 0 0.543629 -0.256856 -1.213960 15 1 0 1.099301 0.007632 -2.108869 16 1 0 0.470668 -1.338418 -1.180229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084545 0.000000 3 H 1.086089 1.751971 0.000000 4 C 1.507621 2.141074 2.131206 0.000000 5 H 2.195164 3.069323 2.480569 1.077324 0.000000 6 C 2.506584 2.650544 3.246711 1.315700 2.072548 7 H 3.486577 3.719382 4.139932 2.091257 2.415550 8 H 2.767443 2.472842 3.593502 2.092317 3.042363 9 C 3.504213 3.788533 4.448849 3.622440 4.003680 10 H 3.761916 4.297806 4.602519 3.620489 3.708627 11 H 4.387783 4.489608 5.386588 4.446170 4.907279 12 C 2.529710 2.687485 3.443596 3.130253 3.701108 13 H 2.911694 2.653131 3.808804 3.701109 4.458932 14 C 1.556284 2.172039 2.164756 2.529710 2.911693 15 H 2.164756 2.559403 2.393205 3.443596 3.808803 16 H 2.172039 3.056750 2.559403 2.687485 2.653130 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824864 0.000000 9 C 3.917245 4.485974 4.030076 0.000000 10 H 4.030076 4.423822 4.401596 1.074664 0.000000 11 H 4.485974 4.973675 4.423823 1.073421 1.824864 12 C 3.622441 4.446171 3.620491 1.315700 2.092317 13 H 4.003681 4.907280 3.708630 2.072548 3.042363 14 C 3.504214 4.387784 3.761917 2.506584 2.767443 15 H 4.448850 5.386588 4.602519 3.246711 3.593503 16 H 3.788533 4.489609 4.297807 2.650544 2.472843 11 12 13 14 15 11 H 0.000000 12 C 2.091257 0.000000 13 H 2.415550 1.077324 0.000000 14 C 3.486577 1.507621 2.195164 0.000000 15 H 4.139932 2.131206 2.480569 1.086089 0.000000 16 H 3.719382 2.141074 3.069323 1.084545 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299655 2.4624579 1.8969574 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3767642368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000229 -0.000001 -0.000145 Rot= 1.000000 -0.000245 0.000001 0.000154 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) = -231.691084764 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.81D-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= 1.54D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 4.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.24D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026135 -0.000063165 0.000040297 2 1 0.000010588 -0.000025599 0.000007034 3 1 -0.000019795 -0.000013700 0.000003646 4 6 -0.000319131 0.000067639 0.000325801 5 1 -0.000131877 0.000249975 -0.000002099 6 6 0.000576431 0.000131936 0.000019867 7 1 0.000027188 0.000025243 0.000026570 8 1 0.000166499 -0.000257809 0.000027384 9 6 0.000228925 -0.000136463 -0.000528255 10 1 0.000048962 0.000256608 -0.000163399 11 1 -0.000012497 -0.000025326 -0.000035844 12 6 -0.000431926 -0.000063417 0.000148309 13 1 -0.000056834 -0.000248923 0.000121228 14 6 -0.000047112 0.000063577 0.000005942 15 1 -0.000011695 0.000013877 0.000016232 16 1 -0.000001591 0.000025548 -0.000012714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576431 RMS 0.000176454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277303303 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31279 # 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 1.329828 0.242703 0.032424 2 1 0 1.284664 1.325337 0.079703 3 1 0 2.372833 -0.038140 -0.082013 4 6 0 0.785414 -0.359034 1.303036 5 1 0 0.944294 -1.418807 1.414125 6 6 0 0.132355 0.302984 2.233790 7 1 0 -0.248649 -0.182408 3.112103 8 1 0 -0.053211 1.358590 2.154359 9 6 0 -1.962075 -0.292696 -1.078761 10 1 0 -1.978665 -1.347165 -0.871716 11 1 0 -2.914935 0.200196 -1.115059 12 6 0 -0.835641 0.359316 -1.271330 13 1 0 -0.859074 1.418327 -1.467922 14 6 0 0.540713 -0.253220 -1.213222 15 1 0 1.094858 0.018642 -2.107002 16 1 0 0.469903 -1.335202 -1.187290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084607 0.000000 3 H 1.086199 1.751951 0.000000 4 C 1.507623 2.140771 2.131017 0.000000 5 H 2.195073 3.070319 2.487045 1.077359 0.000000 6 C 2.506708 2.648229 3.240224 1.315696 2.072597 7 H 3.486650 3.717498 4.134653 2.091220 2.415558 8 H 2.767780 2.468848 3.583001 2.092432 3.042514 9 C 3.515396 3.808068 4.455304 3.636764 3.991188 10 H 3.780380 4.323977 4.612235 3.653229 3.711319 11 H 4.397333 4.508883 5.393003 4.455615 4.889947 12 C 2.530342 2.693358 3.444815 3.125893 3.679885 13 H 2.902485 2.645638 3.806213 3.679886 4.428053 14 C 1.555724 2.171856 2.163922 2.530342 2.902485 15 H 2.163922 2.554438 2.395209 3.444815 3.806213 16 H 2.171856 3.057380 2.554438 2.693358 2.645637 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.964147 4.528943 4.101655 0.000000 10 H 4.101654 4.496713 4.492841 1.074732 0.000000 11 H 4.528944 5.012421 4.496714 1.073407 1.824869 12 C 3.636765 4.455615 3.653230 1.315696 2.092432 13 H 3.991189 4.889948 3.711320 2.072597 3.042514 14 C 3.515396 4.397333 3.780380 2.506708 2.767780 15 H 4.455304 5.393003 4.612235 3.240224 3.583002 16 H 3.808068 4.508883 4.323978 2.648229 2.468848 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415558 1.077359 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 4.134653 2.131017 2.487045 1.086199 0.000000 16 H 3.717498 2.140771 3.070319 1.084607 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674926 2.4326328 1.8859041 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1858885673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000242 -0.000001 -0.000153 Rot= 1.000000 -0.000249 0.000001 0.000157 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173552 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.79D-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= 1.54D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.25D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.16D-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 -0.000015266 -0.000064222 0.000035026 2 1 0.000011425 -0.000031286 0.000007171 3 1 -0.000024319 -0.000012661 0.000003610 4 6 -0.000316335 0.000070237 0.000327494 5 1 -0.000128167 0.000273071 0.000000534 6 6 0.000541499 0.000123089 -0.000018220 7 1 0.000023893 0.000028196 0.000022762 8 1 0.000159452 -0.000281500 0.000020175 9 6 0.000248353 -0.000127529 -0.000480381 10 1 0.000052629 0.000280315 -0.000154055 11 1 -0.000010499 -0.000028271 -0.000031217 12 6 -0.000432269 -0.000066029 0.000145068 13 1 -0.000057801 -0.000272032 0.000116863 14 6 -0.000037670 0.000064519 -0.000001609 15 1 -0.000013616 0.000012874 0.000020337 16 1 -0.000001308 0.000031229 -0.000013557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541499 RMS 0.000173977 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 = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310091595 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62712 # 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 1.328034 0.238855 0.034729 2 1 0 1.291577 1.321817 0.083338 3 1 0 2.369067 -0.050056 -0.078585 4 6 0 0.777854 -0.359359 1.304536 5 1 0 0.909882 -1.423852 1.405393 6 6 0 0.151936 0.311823 2.247300 7 1 0 -0.233136 -0.170772 3.125364 8 1 0 -0.006123 1.372705 2.178640 9 6 0 -1.965921 -0.301623 -1.102204 10 1 0 -1.980447 -1.361535 -0.924598 11 1 0 -2.920328 0.188503 -1.134708 12 6 0 -0.840243 0.359709 -1.265153 13 1 0 -0.865950 1.423605 -1.433126 14 6 0 0.537892 -0.249347 -1.212613 15 1 0 1.090240 0.030606 -2.105136 16 1 0 0.469622 -1.331720 -1.195112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084665 0.000000 3 H 1.086305 1.751925 0.000000 4 C 1.507636 2.140464 2.130880 0.000000 5 H 2.195032 3.071192 2.493738 1.077381 0.000000 6 C 2.506791 2.646054 3.233631 1.315699 2.072645 7 H 3.486699 3.715708 4.129324 2.091191 2.415574 8 H 2.768022 2.465138 3.572232 2.092540 3.042648 9 C 3.526312 3.827840 4.461301 3.650210 3.977145 10 H 3.798368 4.349994 4.621037 3.685325 3.713050 11 H 4.406665 4.528596 5.399075 4.463924 4.870555 12 C 2.530953 2.699766 3.446088 3.120673 3.657300 13 H 2.893406 2.639118 3.804181 3.657300 4.395313 14 C 1.555162 2.171655 2.163085 2.530953 2.893405 15 H 2.163085 2.548957 2.397668 3.446088 3.804181 16 H 2.171655 3.057990 2.548957 2.699766 2.639118 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 4.010089 4.570776 4.172305 0.000000 10 H 4.172304 4.568720 4.583024 1.074787 0.000000 11 H 4.570777 5.049584 4.568721 1.073393 1.824867 12 C 3.650211 4.463925 3.685326 1.315699 2.092540 13 H 3.977146 4.870556 3.713051 2.072645 3.042648 14 C 3.526312 4.406666 3.798369 2.506791 2.768022 15 H 4.461301 5.399075 4.621037 3.233631 3.572232 16 H 3.827840 4.528596 4.349995 2.646054 2.465138 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486699 1.507636 2.195032 0.000000 15 H 4.129325 2.130880 2.493738 1.086305 0.000000 16 H 3.715708 2.140464 3.071192 1.084665 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3063737 2.4042207 1.8752235 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0079558567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000252 -0.000001 -0.000159 Rot= 1.000000 -0.000252 0.000001 0.000159 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256551 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.78D-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= 1.54D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 7.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.11D-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 -0.000007934 -0.000062760 0.000030885 2 1 0.000011461 -0.000035480 0.000007169 3 1 -0.000027939 -0.000011130 0.000003629 4 6 -0.000309264 0.000073937 0.000328876 5 1 -0.000121405 0.000290808 0.000003656 6 6 0.000510548 0.000111735 -0.000048308 7 1 0.000021719 0.000030193 0.000019577 8 1 0.000149895 -0.000299669 0.000013372 9 6 0.000262293 -0.000116080 -0.000439555 10 1 0.000054806 0.000298523 -0.000142593 11 1 -0.000008575 -0.000030267 -0.000027874 12 6 -0.000430503 -0.000069779 0.000138108 13 1 -0.000057853 -0.000289805 0.000109504 14 6 -0.000030789 0.000062978 -0.000006441 15 1 -0.000015203 0.000011373 0.000023605 16 1 -0.000001257 0.000035422 -0.000013610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510548 RMS 0.000171465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338845072 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.94147 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326313 0.234879 0.037015 2 1 0 1.299072 1.318110 0.086841 3 1 0 2.365176 -0.062591 -0.075030 4 6 0 0.769891 -0.359353 1.306000 5 1 0 0.874307 -1.427814 1.396919 6 6 0 0.171525 0.320495 2.260387 7 1 0 -0.217987 -0.158966 3.138193 8 1 0 0.041726 1.385873 2.202167 9 6 0 -1.969380 -0.310386 -1.125473 10 1 0 -1.981213 -1.374967 -0.977846 11 1 0 -2.925490 0.176641 -1.153843 12 6 0 -0.844990 0.359776 -1.258594 13 1 0 -0.873568 1.427809 -1.397385 14 6 0 0.535120 -0.245346 -1.212063 15 1 0 1.085458 0.043189 -2.103217 16 1 0 0.469713 -1.328055 -1.203405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086407 1.751889 0.000000 4 C 1.507661 2.140155 2.130785 0.000000 5 H 2.195039 3.071941 2.500631 1.077393 0.000000 6 C 2.506841 2.644031 3.226924 1.315709 2.072695 7 H 3.486729 3.714023 4.123933 2.091169 2.415598 8 H 2.768182 2.461730 3.561193 2.092643 3.042770 9 C 3.536988 3.847660 4.466902 3.663068 3.962028 10 H 3.815923 4.375671 4.629093 3.716988 3.714336 11 H 4.415807 4.548535 5.404832 4.471460 4.849651 12 C 2.531552 2.706585 3.447373 3.114824 3.633621 13 H 2.884452 2.633501 3.802549 3.633621 4.360939 14 C 1.554605 2.171444 2.162255 2.531552 2.884452 15 H 2.162255 2.543110 2.400501 3.447373 3.802549 16 H 2.171444 3.058555 2.543110 2.706585 2.633501 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 4.055309 4.611850 4.242055 0.000000 10 H 4.242054 4.639979 4.671938 1.074834 0.000000 11 H 4.611850 5.085742 4.639979 1.073380 1.824862 12 C 3.663069 4.471460 3.716988 1.315709 2.092643 13 H 3.962028 4.849651 3.714337 2.072695 3.042770 14 C 3.536988 4.415807 3.815924 2.506841 2.768182 15 H 4.466902 5.404832 4.629093 3.226924 3.561193 16 H 3.847660 4.548535 4.375671 2.644031 2.461730 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507661 2.195039 0.000000 15 H 4.123933 2.130785 2.500631 1.086407 0.000000 16 H 3.714023 2.140155 3.071941 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470033 2.3769087 1.8647686 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8402539515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000261 -0.000001 -0.000165 Rot= 1.000000 -0.000252 0.000001 0.000159 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) = -231.691334018 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-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= 1.54D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.15D-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 -0.000002905 -0.000059533 0.000027366 2 1 0.000010935 -0.000038375 0.000007028 3 1 -0.000030635 -0.000009296 0.000003660 4 6 -0.000299052 0.000078238 0.000330137 5 1 -0.000112333 0.000304486 0.000007179 6 6 0.000480969 0.000098272 -0.000074272 7 1 0.000020148 0.000031336 0.000016856 8 1 0.000138331 -0.000313730 0.000006705 9 6 0.000273118 -0.000102511 -0.000401752 10 1 0.000055964 0.000312641 -0.000129356 11 1 -0.000006804 -0.000031411 -0.000025280 12 6 -0.000427281 -0.000074155 0.000128368 13 1 -0.000057242 -0.000303535 0.000099868 14 6 -0.000025476 0.000059693 -0.000009451 15 1 -0.000016405 0.000009560 0.000026035 16 1 -0.000001333 0.000038321 -0.000013089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480969 RMS 0.000168658 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 = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366102799 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.25582 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324602 0.230851 0.039292 2 1 0 1.306927 1.314279 0.090201 3 1 0 2.361129 -0.075507 -0.071371 4 6 0 0.761628 -0.358988 1.307480 5 1 0 0.837856 -1.430607 1.388759 6 6 0 0.191175 0.328927 2.273138 7 1 0 -0.203010 -0.147096 3.150713 8 1 0 0.090208 1.397966 2.225022 9 6 0 -1.972508 -0.318911 -1.148654 10 1 0 -1.981091 -1.387334 -1.031383 11 1 0 -2.930446 0.164715 -1.172688 12 6 0 -0.849883 0.359484 -1.251768 13 1 0 -0.881856 1.430854 -1.360983 14 6 0 0.532361 -0.241293 -1.211518 15 1 0 1.080518 0.056155 -2.101203 16 1 0 0.470089 -1.324271 -1.211960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086503 1.751842 0.000000 4 C 1.507698 2.139846 2.130726 0.000000 5 H 2.195091 3.072569 2.507715 1.077397 0.000000 6 C 2.506859 2.642165 3.220091 1.315727 2.072748 7 H 3.486744 3.712447 4.118465 2.091155 2.415633 8 H 2.768266 2.458631 3.549876 2.092743 3.042883 9 C 3.547448 3.867397 4.472157 3.675554 3.946197 10 H 3.833076 4.400877 4.636527 3.748371 3.715564 11 H 4.424782 4.568557 5.410302 4.478494 4.827645 12 C 2.532147 2.713732 3.448645 3.108525 3.609054 13 H 2.875628 2.628744 3.801207 3.609054 4.325095 14 C 1.554056 2.171227 2.161438 2.532147 2.875628 15 H 2.161438 2.537003 2.403647 3.448645 3.801207 16 H 2.171227 3.059062 2.537003 2.713732 2.628744 6 7 8 9 10 6 C 0.000000 7 H 1.073367 0.000000 8 H 1.074873 1.824855 0.000000 9 C 4.099984 4.652439 4.310933 0.000000 10 H 4.310933 4.710593 4.759448 1.074873 0.000000 11 H 4.652439 5.121321 4.710593 1.073367 1.824855 12 C 3.675554 4.478494 3.748371 1.315727 2.092743 13 H 3.946197 4.827645 3.715565 2.072748 3.042883 14 C 3.547448 4.424783 3.833076 2.506859 2.768266 15 H 4.472157 5.410302 4.636527 3.220091 3.549876 16 H 3.867397 4.568557 4.400877 2.642165 2.458632 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415633 1.077397 0.000000 14 C 3.486744 1.507698 2.195091 0.000000 15 H 4.118465 2.130726 2.507715 1.086503 0.000000 16 H 3.712447 2.139846 3.072569 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897008 2.3504685 1.8544315 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6807157947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000268 -0.000002 -0.000169 Rot= 1.000000 -0.000251 0.000001 0.000158 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405747 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 2.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.23D-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 0.000000708 -0.000054836 0.000024070 2 1 0.000009973 -0.000040208 0.000006757 3 1 -0.000032500 -0.000007208 0.000003664 4 6 -0.000285975 0.000082664 0.000331272 5 1 -0.000101367 0.000315020 0.000011016 6 6 0.000450454 0.000082835 -0.000098692 7 1 0.000018831 0.000031722 0.000014416 8 1 0.000125000 -0.000324700 -0.000000001 9 6 0.000282163 -0.000086954 -0.000363779 10 1 0.000056372 0.000323683 -0.000114492 11 1 -0.000005170 -0.000031799 -0.000023040 12 6 -0.000422716 -0.000078679 0.000116096 13 1 -0.000056074 -0.000314136 0.000088371 14 6 -0.000020984 0.000054950 -0.000011271 15 1 -0.000017227 0.000007488 0.000027727 16 1 -0.000001487 0.000040160 -0.000012113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450454 RMS 0.000165403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394583956 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.57017 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322855 0.226830 0.041569 2 1 0 1.314969 1.310374 0.093409 3 1 0 2.356902 -0.088621 -0.067623 4 6 0 0.753148 -0.358242 1.309019 5 1 0 0.800759 -1.432174 1.380964 6 6 0 0.210928 0.337070 2.285619 7 1 0 -0.188053 -0.135239 3.163018 8 1 0 0.139222 1.408896 2.247263 9 6 0 -1.975345 -0.327149 -1.171813 10 1 0 -1.980177 -1.398544 -1.085142 11 1 0 -2.935218 0.152801 -1.191423 12 6 0 -0.854925 0.358814 -1.244771 13 1 0 -0.890762 1.432680 -1.324149 14 6 0 0.529586 -0.237246 -1.210941 15 1 0 1.075423 0.069322 -2.099066 16 1 0 0.470683 -1.320414 -1.220619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086594 1.751783 0.000000 4 C 1.507748 2.139539 2.130696 0.000000 5 H 2.195190 3.073073 2.514980 1.077392 0.000000 6 C 2.506849 2.640456 3.213124 1.315754 2.072806 7 H 3.486744 3.710980 4.112909 2.091149 2.415679 8 H 2.768276 2.455845 3.538271 2.092841 3.042989 9 C 3.557711 3.886956 4.477108 3.687840 3.929949 10 H 3.849850 4.425517 4.643437 3.779590 3.717044 11 H 4.433614 4.588556 5.415510 4.485244 4.804877 12 C 2.532749 2.721145 3.449886 3.101920 3.583770 13 H 2.866943 2.624819 3.800071 3.583771 4.287921 14 C 1.553520 2.171009 2.160636 2.532749 2.866943 15 H 2.160636 2.530718 2.407051 3.449886 3.800071 16 H 2.171009 3.059498 2.530718 2.721145 2.624819 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 4.144250 4.692761 4.378964 0.000000 10 H 4.378964 4.780639 4.845461 1.074906 0.000000 11 H 4.692761 5.156650 4.780639 1.073356 1.824848 12 C 3.687840 4.485244 3.779590 1.315754 2.092841 13 H 3.929950 4.804877 3.717044 2.072806 3.042989 14 C 3.557711 4.433614 3.849850 2.506849 2.768276 15 H 4.477108 5.415510 4.643437 3.213124 3.538271 16 H 3.886956 4.588556 4.425517 2.640456 2.455845 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507748 2.195190 0.000000 15 H 4.112909 2.130696 2.514980 1.086594 0.000000 16 H 3.710980 2.139539 3.073073 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347405 2.3247244 1.8441292 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5276695509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000274 -0.000002 -0.000173 Rot= 1.000000 -0.000249 0.000001 0.000157 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471146 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.25D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003506 -0.000048726 0.000020695 2 1 0.000008639 -0.000041128 0.000006361 3 1 -0.000033597 -0.000004869 0.000003606 4 6 -0.000269877 0.000086794 0.000332168 5 1 -0.000088703 0.000322855 0.000015102 6 6 0.000417035 0.000065392 -0.000123297 7 1 0.000017524 0.000031383 0.000012103 8 1 0.000109965 -0.000333107 -0.000006859 9 6 0.000290142 -0.000069368 -0.000323115 10 1 0.000056165 0.000332174 -0.000098012 11 1 -0.000003642 -0.000031461 -0.000020867 12 6 -0.000416635 -0.000082934 0.000101198 13 1 -0.000054380 -0.000322052 0.000075220 14 6 -0.000016783 0.000048801 -0.000012314 15 1 -0.000017665 0.000005157 0.000028754 16 1 -0.000001696 0.000041088 -0.000010744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417035 RMS 0.000161601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427422959 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.88452 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321029 0.222867 0.043856 2 1 0 1.323044 1.306441 0.096461 3 1 0 2.352480 -0.101773 -0.063801 4 6 0 0.744527 -0.357100 1.310657 5 1 0 0.763231 -1.432478 1.373589 6 6 0 0.230822 0.344880 2.297889 7 1 0 -0.172979 -0.123460 3.175197 8 1 0 0.188669 1.418597 2.268938 9 6 0 -1.977928 -0.335056 -1.195011 10 1 0 -1.978556 -1.408533 -1.139054 11 1 0 -2.939824 0.140963 -1.210210 12 6 0 -0.860120 0.357750 -1.237687 13 1 0 -0.900241 1.433248 -1.287099 14 6 0 0.526768 -0.233257 -1.210296 15 1 0 1.070176 0.082528 -2.096784 16 1 0 0.471432 -1.316530 -1.229242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084852 0.000000 3 H 1.086679 1.751710 0.000000 4 C 1.507812 2.139233 2.130689 0.000000 5 H 2.195334 3.073454 2.522415 1.077380 0.000000 6 C 2.506811 2.638907 3.206011 1.315787 2.072870 7 H 3.486732 3.709625 4.107253 2.091152 2.415742 8 H 2.768212 2.453373 3.526368 2.092936 3.043090 9 C 3.567799 3.906255 4.481796 3.700084 3.913565 10 H 3.866265 4.449510 4.649910 3.810745 3.719051 11 H 4.442326 4.608445 5.420484 4.491912 4.781667 12 C 2.533369 2.728768 3.451083 3.095151 3.557941 13 H 2.858410 2.621701 3.799071 3.557941 4.249562 14 C 1.552997 2.170792 2.159853 2.533369 2.858410 15 H 2.159853 2.524328 2.410662 3.451083 3.799071 16 H 2.170792 3.059854 2.524328 2.728768 2.621701 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 4.188227 4.733005 4.446166 0.000000 10 H 4.446166 4.850184 4.929903 1.074935 0.000000 11 H 4.733005 5.192027 4.850184 1.073344 1.824839 12 C 3.700084 4.491912 3.810745 1.315787 2.092936 13 H 3.913565 4.781667 3.719051 2.072870 3.043090 14 C 3.567799 4.442326 3.866265 2.506811 2.768212 15 H 4.481796 5.420484 4.649910 3.206011 3.526368 16 H 3.906255 4.608445 4.449510 2.638907 2.453373 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415742 1.077380 0.000000 14 C 3.486732 1.507812 2.195334 0.000000 15 H 4.107253 2.130689 2.522415 1.086679 0.000000 16 H 3.709625 2.139233 3.073454 1.084852 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4823846 2.2995233 1.8337894 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3795852954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000279 -0.000002 -0.000176 Rot= 1.000000 -0.000246 0.000001 0.000155 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529299 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.27D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000005900 -0.000041175 0.000017018 2 1 0.000006974 -0.000041170 0.000005836 3 1 -0.000033906 -0.000002282 0.000003452 4 6 -0.000250458 0.000090266 0.000332639 5 1 -0.000074442 0.000327992 0.000019388 6 6 0.000379060 0.000045841 -0.000149285 7 1 0.000016033 0.000030287 0.000009812 8 1 0.000093219 -0.000339021 -0.000013942 9 6 0.000297427 -0.000049645 -0.000277753 10 1 0.000055404 0.000338186 -0.000079878 11 1 -0.000002206 -0.000030365 -0.000018541 12 6 -0.000408735 -0.000086560 0.000083483 13 1 -0.000052156 -0.000327281 0.000060529 14 6 -0.000012495 0.000041212 -0.000012855 15 1 -0.000017680 0.000002572 0.000029112 16 1 -0.000001938 0.000041141 -0.000009015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408735 RMS 0.000157209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468688600 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.19887 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319079 0.219017 0.046165 2 1 0 1.330990 1.302534 0.099352 3 1 0 2.347847 -0.114790 -0.059917 4 6 0 0.735849 -0.355551 1.312440 5 1 0 0.725502 -1.431494 1.366696 6 6 0 0.250898 0.352317 2.310010 7 1 0 -0.157641 -0.111832 3.187340 8 1 0 0.238446 1.427019 2.290091 9 6 0 -1.980297 -0.342593 -1.218310 10 1 0 -1.976311 -1.417247 -1.193046 11 1 0 -2.944282 0.129273 -1.229220 12 6 0 -0.865475 0.356280 -1.230612 13 1 0 -0.910253 1.432533 -1.250069 14 6 0 0.523876 -0.229380 -1.209549 15 1 0 1.064781 0.095601 -2.094339 16 1 0 0.472271 -1.312674 -1.237678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751620 0.000000 4 C 1.507892 2.138930 2.130697 0.000000 5 H 2.195523 3.073709 2.530008 1.077360 0.000000 6 C 2.506746 2.637522 3.198741 1.315827 2.072939 7 H 3.486709 3.708385 4.101482 2.091165 2.415822 8 H 2.768074 2.451221 3.514154 2.093028 3.043186 9 C 3.577735 3.925213 4.486268 3.712454 3.897346 10 H 3.882345 4.472778 4.656041 3.841936 3.721864 11 H 4.450945 4.628131 5.425262 4.498717 4.758370 12 C 2.534024 2.736542 3.452228 3.088374 3.531763 13 H 2.850047 2.619353 3.798143 3.531763 4.210203 14 C 1.552490 2.170580 2.159087 2.534024 2.850047 15 H 2.159087 2.517902 2.414414 3.452228 3.798143 16 H 2.170580 3.060124 2.517902 2.736542 2.619353 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 4.232041 4.773371 4.512563 0.000000 10 H 4.512563 4.919294 5.012708 1.074958 0.000000 11 H 4.773371 5.227762 4.919294 1.073334 1.824830 12 C 3.712454 4.498717 3.841936 1.315827 2.093028 13 H 3.897346 4.758370 3.721864 2.072939 3.043186 14 C 3.577735 4.450945 3.882345 2.506746 2.768074 15 H 4.486268 5.425262 4.656041 3.198741 3.514154 16 H 3.925213 4.628131 4.472778 2.637522 2.451221 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415822 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 4.101482 2.130697 2.530008 1.086759 0.000000 16 H 3.708385 2.138930 3.073709 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329149 2.2747100 1.8233384 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2348464546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_IRC.chk" B after Tr= 0.000284 -0.000002 -0.000179 Rot= 1.000000 -0.000242 0.000001 0.000153 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=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579030 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-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= 1.53D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.31D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.43D-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 0.000008207 -0.000032198 0.000012869 2 1 0.000005028 -0.000040259 0.000005167 3 1 -0.000033320 0.000000504 0.000003172 4 6 -0.000227486 0.000092779 0.000332402 5 1 -0.000058704 0.000330011 0.000023817 6 6 0.000335131 0.000024100 -0.000177544 7 1 0.000014177 0.000028340 0.000007473 8 1 0.000074773 -0.000342078 -0.000021279 9 6 0.000304219 -0.000027695 -0.000226052 10 1 0.000054119 0.000341354 -0.000060086 11 1 -0.000000877 -0.000028415 -0.000015869 12 6 -0.000398661 -0.000089258 0.000062859 13 1 -0.000049402 -0.000329404 0.000044426 14 6 -0.000007829 0.000032196 -0.000013108 15 1 -0.000017197 -0.000000220 0.000028718 16 1 -0.000002178 0.000040243 -0.000006966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398661 RMS 0.000152257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524645924 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.51321 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00465 0.62865 4 -0.00964 0.94293 5 -0.01551 1.25720 6 -0.02166 1.57144 7 -0.02767 1.88565 8 -0.03324 2.19982 9 -0.03822 2.51388 10 -0.04255 2.82783 11 -0.04629 3.14178 12 -0.04954 3.45584 13 -0.05240 3.77004 14 -0.05491 4.08432 15 -0.05712 4.39864 16 -0.05907 4.71297 17 -0.06079 5.02731 18 -0.06230 5.34165 19 -0.06364 5.65599 20 -0.06481 5.97033 21 -0.06584 6.28467 22 -0.06674 6.59902 23 -0.06754 6.91338 24 -0.06823 7.22774 25 -0.06884 7.54211 26 -0.06936 7.85648 27 -0.06981 8.17084 28 -0.07019 8.48518 29 -0.07050 8.79948 30 -0.07077 9.11373 31 -0.07099 9.42789 32 -0.07117 9.74198 33 -0.07132 10.05602 34 -0.07145 10.37009 35 -0.07156 10.68424 36 -0.07167 10.99849 37 -0.07176 11.31279 38 -0.07185 11.62712 39 -0.07194 11.94147 40 -0.07201 12.25582 41 -0.07208 12.57017 42 -0.07215 12.88452 43 -0.07221 13.19887 44 -0.07226 13.51321 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319079 0.219017 0.046165 2 1 0 1.330990 1.302534 0.099352 3 1 0 2.347847 -0.114790 -0.059917 4 6 0 0.735849 -0.355551 1.312440 5 1 0 0.725502 -1.431494 1.366696 6 6 0 0.250898 0.352317 2.310010 7 1 0 -0.157641 -0.111832 3.187340 8 1 0 0.238446 1.427019 2.290091 9 6 0 -1.980297 -0.342593 -1.218310 10 1 0 -1.976311 -1.417247 -1.193046 11 1 0 -2.944282 0.129273 -1.229220 12 6 0 -0.865475 0.356280 -1.230612 13 1 0 -0.910253 1.432533 -1.250069 14 6 0 0.523876 -0.229380 -1.209549 15 1 0 1.064781 0.095601 -2.094339 16 1 0 0.472271 -1.312674 -1.237678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751620 0.000000 4 C 1.507892 2.138930 2.130697 0.000000 5 H 2.195523 3.073709 2.530008 1.077360 0.000000 6 C 2.506746 2.637522 3.198741 1.315827 2.072939 7 H 3.486709 3.708385 4.101482 2.091165 2.415822 8 H 2.768074 2.451221 3.514154 2.093028 3.043186 9 C 3.577735 3.925213 4.486268 3.712454 3.897346 10 H 3.882345 4.472778 4.656041 3.841936 3.721864 11 H 4.450945 4.628131 5.425262 4.498717 4.758370 12 C 2.534024 2.736542 3.452228 3.088374 3.531763 13 H 2.850047 2.619353 3.798143 3.531763 4.210203 14 C 1.552490 2.170580 2.159087 2.534024 2.850047 15 H 2.159087 2.517902 2.414414 3.452228 3.798143 16 H 2.170580 3.060124 2.517902 2.736542 2.619353 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 4.232041 4.773371 4.512563 0.000000 10 H 4.512563 4.919294 5.012708 1.074958 0.000000 11 H 4.773371 5.227762 4.919294 1.073334 1.824830 12 C 3.712454 4.498717 3.841936 1.315827 2.093028 13 H 3.897346 4.758370 3.721864 2.072939 3.043186 14 C 3.577735 4.450945 3.882345 2.506746 2.768074 15 H 4.486268 5.425262 4.656041 3.198741 3.514154 16 H 3.925213 4.628131 4.472778 2.637522 2.451221 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415822 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 4.101482 2.130697 2.530008 1.086759 0.000000 16 H 3.708385 2.138930 3.073709 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329149 2.2747100 1.8233384 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27657 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459645 0.391173 0.387636 0.268842 -0.041344 -0.078619 2 H 0.391173 0.500307 -0.023300 -0.049951 0.002264 0.001887 3 H 0.387636 -0.023300 0.504488 -0.048455 -0.000441 0.000914 4 C 0.268842 -0.049951 -0.048455 5.267894 0.398271 0.548313 5 H -0.041344 0.002264 -0.000441 0.398271 0.462422 -0.040426 6 C -0.078619 0.001887 0.000914 0.548313 -0.040426 5.185864 7 H 0.002621 0.000054 -0.000063 -0.051179 -0.002170 0.396278 8 H -0.002003 0.002350 0.000067 -0.054759 0.002328 0.399826 9 C 0.000742 0.000117 -0.000048 0.000818 0.000025 -0.000011 10 H -0.000006 0.000006 0.000000 0.000060 0.000032 0.000002 11 H -0.000071 0.000000 0.000001 0.000007 0.000000 0.000009 12 C -0.091707 -0.001501 0.003914 0.001076 0.000144 0.000818 13 H -0.000211 0.001932 -0.000032 0.000144 0.000013 0.000025 14 C 0.246647 -0.041275 -0.044729 -0.091707 -0.000211 0.000742 15 H -0.044729 -0.000989 -0.001539 0.003914 -0.000032 -0.000048 16 H -0.041275 0.002894 -0.000989 -0.001501 0.001932 0.000117 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000006 -0.000071 -0.091707 2 H 0.000054 0.002350 0.000117 0.000006 0.000000 -0.001501 3 H -0.000063 0.000067 -0.000048 0.000000 0.000001 0.003914 4 C -0.051179 -0.054759 0.000818 0.000060 0.000007 0.001076 5 H -0.002170 0.002328 0.000025 0.000032 0.000000 0.000144 6 C 0.396278 0.399826 -0.000011 0.000002 0.000009 0.000818 7 H 0.467699 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471517 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185864 0.399826 0.396278 0.548313 10 H 0.000000 0.000000 0.399826 0.471517 -0.021811 -0.054759 11 H 0.000000 0.000000 0.396278 -0.021811 0.467699 -0.051179 12 C 0.000007 0.000060 0.548313 -0.054759 -0.051179 5.267894 13 H 0.000000 0.000032 -0.040426 0.002328 -0.002170 0.398271 14 C -0.000071 -0.000006 -0.078619 -0.002003 0.002621 0.268842 15 H 0.000001 0.000000 0.000914 0.000067 -0.000063 -0.048455 16 H 0.000000 0.000006 0.001887 0.002350 0.000054 -0.049951 13 14 15 16 1 C -0.000211 0.246647 -0.044729 -0.041275 2 H 0.001932 -0.041275 -0.000989 0.002894 3 H -0.000032 -0.044729 -0.001539 -0.000989 4 C 0.000144 -0.091707 0.003914 -0.001501 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C 0.000025 0.000742 -0.000048 0.000117 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000032 -0.000006 0.000000 0.000006 9 C -0.040426 -0.078619 0.000914 0.001887 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398271 0.268842 -0.048455 -0.049951 13 H 0.462422 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459645 0.387636 0.391173 15 H -0.000441 0.387636 0.504488 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500307 Mulliken charges: 1 1 C -0.457341 2 H 0.214033 3 H 0.222577 4 C -0.191787 5 H 0.217193 6 C -0.415692 7 H 0.208625 8 H 0.202392 9 C -0.415692 10 H 0.202392 11 H 0.208625 12 C -0.191787 13 H 0.217193 14 C -0.457341 15 H 0.222577 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025405 6 C -0.004674 9 C -0.004674 12 C 0.025405 14 C -0.020731 APT charges: 1 1 C -0.914512 2 H 0.382134 3 H 0.501429 4 C -0.480138 5 H 0.423330 6 C -0.903161 7 H 0.595984 8 H 0.394934 9 C -0.903161 10 H 0.394934 11 H 0.595984 12 C -0.480138 13 H 0.423330 14 C -0.914512 15 H 0.501429 16 H 0.382134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030949 4 C -0.056807 6 C 0.087756 9 C 0.087756 12 C -0.056807 14 C -0.030949 Electronic spatial extent (au): = 723.7145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3070 Y= -0.0017 Z= -0.1938 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2782 YY= -36.2752 ZZ= -40.9096 XY= -0.1494 XZ= -1.7154 YZ= -0.2538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4572 YY= 2.5458 ZZ= -2.0886 XY= -0.1494 XZ= -1.7154 YZ= -0.2538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2512 YYY= 0.0155 ZZZ= 8.7915 XYY= -0.9169 XXY= -0.5345 XXZ= -4.9760 XZZ= -0.8036 YZZ= 0.5582 YYZ= 0.5855 XYZ= -0.2325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.5556 YYYY= -95.2544 ZZZZ= -534.0596 XXXY= -11.9833 XXXZ= -82.1231 YYYX= -7.9141 YYYZ= -13.3457 ZZZX= -110.9499 ZZZY= -18.4846 XXYY= -77.6812 XXZZ= -163.0143 YYZZ= -101.3322 XXYZ= -6.0873 YYXZ= -24.8169 ZZXY= -3.0303 N-N= 2.192348464546D+02 E-N=-9.767309616005D+02 KE= 2.312753270435D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.176 2.797 51.510 -6.956 4.440 41.493 This type of calculation cannot be archived. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 03 14:08:10 2016.