Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6972. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g guess=tcheck geom=conne ctivity genchk ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------------- chair_ts_guess_lh2313_irc ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41243 -0.00186 0.27776 H 1.80411 -0.00193 1.27979 C 0.97887 1.20477 -0.25719 H 1.30357 2.12407 0.19801 H 0.82441 1.27686 -1.31784 C 0.97562 -1.20757 -0.25641 H 1.29851 -2.12747 0.19891 H 0.82145 -1.27933 -1.31712 C -1.41285 0.0021 -0.27769 H -1.80455 0.00305 -1.27968 C -0.97509 1.20727 0.25713 H -1.29741 2.12762 -0.19758 H -0.82072 1.2781 1.31783 C -0.97903 -1.20475 0.25638 H -1.30393 -2.12383 -0.19924 H -0.82512 -1.27696 1.31708 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 1.412430 -0.001858 0.277757 2 1 0 1.804112 -0.001934 1.279786 3 6 0 0.978868 1.204769 -0.257191 4 1 0 1.303570 2.124067 0.198012 5 1 0 0.824413 1.276864 -1.317838 6 6 0 0.975615 -1.207572 -0.256411 7 1 0 1.298507 -2.127467 0.198906 8 1 0 0.821447 -1.279326 -1.317119 9 6 0 -1.412849 0.002105 -0.277695 10 1 0 -1.804550 0.003051 -1.279683 11 6 0 -0.975086 1.207271 0.257133 12 1 0 -1.297407 2.127621 -0.197577 13 1 0 -0.820720 1.278098 1.317829 14 6 0 -0.979033 -1.204746 0.256381 15 1 0 -1.303928 -2.123830 -0.199235 16 1 0 -0.825118 -1.276962 1.317078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389278 2.121193 0.000000 4 H 2.130203 2.437347 1.075988 0.000000 5 H 2.127632 3.056596 1.074256 1.801428 0.000000 6 C 1.389205 2.121290 2.412343 3.378442 2.705903 7 H 2.130120 2.437586 3.378459 4.251537 3.756959 8 H 2.127162 3.056350 2.705357 3.756481 2.556192 9 C 2.879365 3.574157 2.677150 3.479648 2.777094 10 H 3.574158 4.424178 3.199536 4.042611 2.921559 11 C 2.676312 3.198740 2.020512 2.456884 2.392399 12 H 3.479057 4.041909 2.456957 2.630890 2.545760 13 H 2.776147 2.920560 2.392610 2.546028 3.106960 14 C 2.677030 3.200002 3.146886 4.036666 3.448039 15 H 3.479783 4.043496 4.036593 5.000148 4.164832 16 H 2.777175 2.922318 3.448432 4.165408 4.023154 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074252 1.801460 0.000000 9 C 2.677411 3.480471 2.777507 0.000000 10 H 3.200314 4.044045 2.922628 1.075831 0.000000 11 C 3.146495 4.036470 3.448038 1.389282 2.121311 12 H 4.036534 5.000174 4.165358 2.130156 2.437611 13 H 3.447260 4.164250 4.022447 2.127080 3.056262 14 C 2.020795 2.458029 2.392319 1.389216 2.121260 15 H 2.457461 2.632717 2.545598 2.130169 2.437543 16 H 2.392347 2.546263 3.106474 2.127144 3.056287 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074208 1.801493 0.000000 14 C 2.412021 3.378181 2.704856 0.000000 15 H 3.378261 4.251457 3.756073 1.076039 0.000000 16 H 2.705068 3.756119 2.555064 1.074237 1.801569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911198 4.0329652 2.4715401 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563617638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -231.619322245 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15039 Alpha occ. eigenvalues -- -11.15031 -1.10054 -1.03228 -0.95519 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34106 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97946 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09165 1.12127 1.14693 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48863 1.61259 1.62734 1.67687 Alpha virt. eigenvalues -- 1.77711 1.95831 2.00051 2.28237 2.30799 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407683 0.438413 -0.044488 -0.049673 0.438467 2 H 0.407683 0.468685 -0.042380 -0.002376 0.002271 -0.042358 3 C 0.438413 -0.042380 5.373062 0.387632 0.397072 -0.112836 4 H -0.044488 -0.002376 0.387632 0.471760 -0.024081 0.003385 5 H -0.049673 0.002271 0.397072 -0.024081 0.474313 0.000556 6 C 0.438467 -0.042358 -0.112836 0.003385 0.000556 5.372998 7 H -0.044490 -0.002379 0.003385 -0.000062 -0.000042 0.387661 8 H -0.049761 0.002274 0.000552 -0.000042 0.001853 0.397092 9 C -0.052597 0.000011 -0.055760 0.001083 -0.006376 -0.055726 10 H 0.000009 0.000004 0.000214 -0.000016 0.000398 0.000217 11 C -0.055854 0.000216 0.093410 -0.010557 -0.020983 -0.018462 12 H 0.001083 -0.000016 -0.010573 -0.000292 -0.000562 0.000187 13 H -0.006396 0.000399 -0.020992 -0.000561 0.000958 0.000461 14 C -0.055744 0.000216 -0.018449 0.000187 0.000460 0.093274 15 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010542 16 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.020997 7 8 9 10 11 12 1 C -0.044490 -0.049761 -0.052597 0.000009 -0.055854 0.001083 2 H -0.002379 0.002274 0.000011 0.000004 0.000216 -0.000016 3 C 0.003385 0.000552 -0.055760 0.000214 0.093410 -0.010573 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010557 -0.000292 5 H -0.000042 0.001853 -0.006376 0.000398 -0.020983 -0.000562 6 C 0.387661 0.397092 -0.055726 0.000217 -0.018462 0.000187 7 H 0.471774 -0.024084 0.001079 -0.000016 0.000187 0.000000 8 H -0.024084 0.474408 -0.006373 0.000397 0.000461 -0.000011 9 C 0.001079 -0.006373 5.303708 0.407693 0.438385 -0.044470 10 H -0.000016 0.000397 0.407693 0.468749 -0.042373 -0.002377 11 C 0.000187 0.000461 0.438385 -0.042373 5.373205 0.387642 12 H 0.000000 -0.000011 -0.044470 -0.002377 0.387642 0.471751 13 H -0.000011 -0.000005 -0.049764 0.002276 0.397084 -0.024067 14 C -0.010516 -0.020987 0.438515 -0.042372 -0.112962 0.003389 15 H -0.000290 -0.000564 -0.044483 -0.002379 0.003389 -0.000062 16 H -0.000562 0.000958 -0.049758 0.002275 0.000551 -0.000042 13 14 15 16 1 C -0.006396 -0.055744 0.001081 -0.006389 2 H 0.000399 0.000216 -0.000016 0.000397 3 C -0.020992 -0.018449 0.000187 0.000460 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000958 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093274 -0.010542 -0.020997 7 H -0.000011 -0.010516 -0.000290 -0.000562 8 H -0.000005 -0.020987 -0.000564 0.000958 9 C -0.049764 0.438515 -0.044483 -0.049758 10 H 0.002276 -0.042372 -0.002379 0.002275 11 C 0.397084 -0.112962 0.003389 0.000551 12 H -0.024067 0.003389 -0.000062 -0.000042 13 H 0.474434 0.000553 -0.000042 0.001859 14 C 0.000553 5.372985 0.387649 0.397087 15 H -0.000042 0.387649 0.471790 -0.024073 16 H 0.001859 0.397087 -0.024073 0.474428 Mulliken charges: 1 1 C -0.225020 2 H 0.207370 3 C -0.433396 4 H 0.218440 5 H 0.223851 6 C -0.433376 7 H 0.218366 8 H 0.223832 9 C -0.225166 10 H 0.207303 11 C -0.433339 12 H 0.218421 13 H 0.223814 14 C -0.433286 15 H 0.218366 16 H 0.223821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017651 3 C 0.008895 6 C 0.008822 9 C -0.017864 11 C 0.008896 14 C 0.008901 APT charges: 1 1 C -0.373718 2 H 0.467489 3 C -0.980034 4 H 0.531840 5 H 0.401572 6 C -0.980477 7 H 0.532070 8 H 0.401467 9 C -0.373585 10 H 0.467430 11 C -0.980210 12 H 0.531887 13 H 0.401362 14 C -0.980435 15 H 0.531884 16 H 0.401458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093771 3 C -0.046622 6 C -0.046940 9 C 0.093846 11 C -0.046961 14 C -0.047093 Electronic spatial extent (au): = 569.9061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 0.0013 Z= 0.0002 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6432 ZZ= -36.8759 XY= 0.0118 XZ= 2.0252 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3212 ZZ= 2.0886 XY= 0.0118 XZ= 2.0252 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0087 YYY= 0.0058 ZZZ= 0.0003 XYY= 0.0041 XXY= -0.0019 XXZ= 0.0007 XZZ= 0.0008 YZZ= 0.0007 YYZ= -0.0041 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7088 YYYY= -308.1874 ZZZZ= -86.4997 XXXY= 0.0786 XXXZ= 13.2373 YYYX= 0.0197 YYYZ= -0.0165 ZZZX= 2.6551 ZZZY= -0.0066 XXYY= -111.4845 XXZZ= -73.4723 YYZZ= -68.8231 XXYZ= -0.0062 YYXZ= 4.0244 ZZXY= 0.0047 N-N= 2.317563617638D+02 E-N=-1.001853549477D+03 KE= 2.312267381475D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.872 0.011 69.191 7.398 -0.013 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031802 0.000021418 -0.000037455 2 1 0.000000654 -0.000008848 -0.000010191 3 6 -0.000127492 0.000026888 0.000076938 4 1 0.000027229 -0.000005376 0.000001779 5 1 0.000023263 -0.000047264 0.000012918 6 6 0.000027772 0.000008414 -0.000069595 7 1 -0.000055337 0.000003327 0.000023978 8 1 -0.000001818 -0.000002590 0.000005912 9 6 0.000140798 -0.000007744 -0.000039760 10 1 -0.000014259 0.000002342 -0.000007582 11 6 -0.000042805 0.000044171 -0.000034164 12 1 -0.000014360 0.000025410 0.000003805 13 1 0.000028080 0.000031631 0.000020164 14 6 -0.000046468 -0.000095732 0.000027332 15 1 0.000014059 0.000023242 0.000025464 16 1 0.000008883 -0.000019289 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140798 RMS 0.000041508 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 1.412439 0.005092 0.277755 2 1 0 1.804103 0.000953 1.279790 3 6 0 1.001648 1.201257 -0.260419 4 1 0 1.303474 2.125184 0.200181 5 1 0 0.813904 1.274486 -1.315036 6 6 0 0.952833 -1.211017 -0.253196 7 1 0 1.298575 -2.126341 0.196734 8 1 0 0.831990 -1.281718 -1.319926 9 6 0 -1.412834 0.009043 -0.277688 10 1 0 -1.804542 0.005932 -1.279677 11 6 0 -0.997859 1.203816 0.260364 12 1 0 -1.297273 2.128736 -0.199755 13 1 0 -0.810205 1.275684 1.315037 14 6 0 -0.956257 -1.208263 0.253170 15 1 0 -1.303996 -2.122720 -0.197066 16 1 0 -0.835678 -1.279348 1.319890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.374479 2.111139 0.000000 4 H 2.124308 2.434860 1.075589 0.000000 5 H 2.122873 3.055405 1.073698 1.805338 0.000000 6 C 1.404303 2.131567 2.412779 3.385076 2.706387 7 H 2.136009 2.440072 3.371953 4.251529 3.753129 8 H 2.131990 3.057576 2.704904 3.760319 2.556273 9 C 2.879358 3.574141 2.692842 3.476312 2.763296 10 H 3.574152 4.424162 3.215959 4.042397 2.909766 11 C 2.691984 3.215136 2.066216 2.479652 2.401950 12 H 3.475690 4.041663 2.479704 2.631320 2.535875 13 H 2.762337 2.908743 2.402168 2.536177 3.091119 14 C 2.661495 3.183667 3.146895 4.027538 3.428817 15 H 3.483110 4.043683 4.045841 5.000140 4.156485 16 H 2.791033 2.934148 3.467931 4.173795 4.023186 6 7 8 9 10 6 C 0.000000 7 H 1.076937 0.000000 8 H 1.075878 1.797595 0.000000 9 C 2.661865 3.483774 2.791337 0.000000 10 H 3.183982 4.044220 2.934444 1.075838 0.000000 11 C 3.146484 4.045690 3.467498 1.374477 2.111253 12 H 4.027379 5.000131 4.173696 2.124270 2.435128 13 H 3.428023 4.155879 4.022454 2.122337 3.055081 14 C 1.975105 2.435225 2.382825 1.404317 2.131544 15 H 2.434673 2.632198 2.555491 2.136062 2.440031 16 H 2.382864 2.556152 3.122459 2.131974 3.057514 11 12 13 14 15 11 C 0.000000 12 H 1.075562 0.000000 13 H 1.073646 1.805416 0.000000 14 C 2.412448 3.384818 2.705344 0.000000 15 H 3.371766 4.251462 3.752258 1.076971 0.000000 16 H 2.704626 3.759977 2.555164 1.075864 1.797708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910197 4.0321489 2.4712220 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7551959076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000007 0.000017 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620540414 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.28D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094381 0.003582104 0.000311490 2 1 0.000049887 0.000124787 -0.000024958 3 6 0.012425417 -0.001216632 -0.002121204 4 1 0.000085798 -0.000095620 0.000012191 5 1 -0.000468218 -0.000206363 0.000509450 6 6 -0.012661770 -0.002309669 0.001469920 7 1 -0.000060758 0.000196868 -0.000142097 8 1 0.000397785 -0.000069678 0.000258484 9 6 0.000086114 0.003546233 -0.000388544 10 1 -0.000064018 0.000135757 0.000007548 11 6 -0.012595087 -0.001168267 0.002164025 12 1 -0.000071536 -0.000065232 -0.000007216 13 1 0.000519670 -0.000129129 -0.000476173 14 6 0.012634725 -0.002454913 -0.001511560 15 1 0.000019415 0.000216009 0.000191124 16 1 -0.000391806 -0.000086254 -0.000252478 ------------------------------------------------------------------- Cartesian Forces: Max 0.012661770 RMS 0.003786469 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 = 0.000006086 at pt 1 Maximum DWI gradient std dev = 0.024427609 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # 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 1.412465 0.011601 0.278152 2 1 0 1.805770 0.003461 1.279475 3 6 0 1.024323 1.198559 -0.263686 4 1 0 1.306148 2.126057 0.201176 5 1 0 0.802709 1.271480 -1.310833 6 6 0 0.929841 -1.214829 -0.249910 7 1 0 1.298409 -2.124989 0.194373 8 1 0 0.839926 -1.283832 -1.320967 9 6 0 -1.412598 0.015543 -0.278144 10 1 0 -1.806186 0.008571 -1.279360 11 6 0 -1.020737 1.201287 0.263708 12 1 0 -1.299943 2.129718 -0.200871 13 1 0 -0.798741 1.273340 1.310845 14 6 0 -0.933308 -1.212237 0.249852 15 1 0 -1.304401 -2.121397 -0.194403 16 1 0 -0.843529 -1.281508 1.320901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.361290 2.102442 0.000000 4 H 2.118526 2.432646 1.075069 0.000000 5 H 2.117538 3.053472 1.072822 1.808293 0.000000 6 C 1.419826 2.142545 2.415276 3.392138 2.706187 7 H 2.141272 2.442368 3.366142 4.251058 3.747981 8 H 2.136149 3.058149 2.704462 3.763194 2.555603 9 C 2.879316 3.575502 2.708933 3.474995 2.747983 10 H 3.575691 4.426498 3.234107 4.045040 2.898666 11 C 2.708511 3.233529 2.111971 2.504696 2.410199 12 H 3.474628 4.044483 2.504639 2.636923 2.527792 13 H 2.747339 2.897767 2.410042 2.527656 3.072107 14 C 2.645985 3.168690 3.147695 4.020167 3.408569 15 H 3.486309 4.044811 4.055843 5.001231 4.147040 16 H 2.801600 2.944765 3.485759 4.181673 4.019187 6 7 8 9 10 6 C 0.000000 7 H 1.077785 0.000000 8 H 1.077038 1.792765 0.000000 9 C 2.646060 3.486360 2.801735 0.000000 10 H 3.168962 4.045055 2.945156 1.075822 0.000000 11 C 3.147407 4.055533 3.485552 1.361303 2.102512 12 H 4.019992 5.001018 4.181624 2.118584 2.432834 13 H 3.408069 4.146467 4.018805 2.117489 3.053481 14 C 1.929014 2.411794 2.370012 1.419839 2.142610 15 H 2.411801 2.631687 2.562967 2.141315 2.442475 16 H 2.369965 2.562893 3.132649 2.136147 3.058164 11 12 13 14 15 11 C 0.000000 12 H 1.075070 0.000000 13 H 1.072833 1.808279 0.000000 14 C 2.415147 3.392085 2.705903 0.000000 15 H 3.366089 4.251122 3.747760 1.077795 0.000000 16 H 2.704317 3.763053 2.555261 1.077035 1.792753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884695 4.0301250 2.4694431 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7402809201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= -0.000004 0.000001 0.000003 Rot= 1.000000 0.000005 -0.000046 0.000005 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.623955725 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000026396 0.005612274 0.000685283 2 1 0.000165576 0.000210112 -0.000036796 3 6 0.022632731 -0.001904452 -0.003917658 4 1 0.000351405 -0.000016873 -0.000002562 5 1 -0.000828845 -0.000253238 0.000671201 6 6 -0.022896277 -0.003770371 0.003317077 7 1 -0.000089577 0.000245564 -0.000244374 8 1 0.000529596 -0.000137504 0.000223561 9 6 0.000038231 0.005621375 -0.000683530 10 1 -0.000160334 0.000211149 0.000036350 11 6 -0.022671440 -0.001813502 0.003935003 12 1 -0.000354721 -0.000018055 -0.000001247 13 1 0.000822649 -0.000248891 -0.000679594 14 6 0.022874446 -0.003853273 -0.003328131 15 1 0.000089532 0.000251861 0.000246916 16 1 -0.000529368 -0.000136175 -0.000221499 ------------------------------------------------------------------- Cartesian Forces: Max 0.022896277 RMS 0.006816640 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 = 0.000017039 at pt 18 Maximum DWI gradient std dev = 0.017273331 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 = 0.31427 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 1.412414 0.017175 0.278830 2 1 0 1.808284 0.005589 1.279054 3 6 0 1.047244 1.196594 -0.267363 4 1 0 1.311984 2.126884 0.201081 5 1 0 0.792448 1.268901 -1.306240 6 6 0 0.906732 -1.218469 -0.246274 7 1 0 1.297235 -2.123462 0.192048 8 1 0 0.845206 -1.285527 -1.320687 9 6 0 -1.412497 0.021123 -0.278821 10 1 0 -1.808643 0.010714 -1.278944 11 6 0 -1.043690 1.199407 0.267394 12 1 0 -1.305810 2.130554 -0.200817 13 1 0 -0.788530 1.270794 1.306243 14 6 0 -0.910213 -1.215949 0.246211 15 1 0 -1.303238 -2.119861 -0.192084 16 1 0 -0.848815 -1.283191 1.320621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350076 2.095013 0.000000 4 H 2.113528 2.430686 1.074694 0.000000 5 H 2.112729 3.051496 1.072108 1.810544 0.000000 6 C 1.434666 2.153540 2.419239 3.399374 2.706215 7 H 2.145489 2.444506 3.361001 4.250381 3.742700 8 H 2.139442 3.058292 2.703929 3.765396 2.555013 9 C 2.879429 3.577798 2.726204 3.476684 2.733920 10 H 3.577976 4.430072 3.253567 4.050551 2.889542 11 C 2.725848 3.253062 2.158235 2.532550 2.419205 12 H 3.476374 4.050071 2.532503 2.648468 2.523310 13 H 2.733366 2.888758 2.419051 2.523179 3.053614 14 C 2.629878 3.154226 3.148930 4.014316 3.388752 15 H 3.487614 4.045164 4.065625 5.002880 4.137264 16 H 2.808814 2.953448 3.502295 4.189396 4.013392 6 7 8 9 10 6 C 0.000000 7 H 1.078717 0.000000 8 H 1.078261 1.787409 0.000000 9 C 2.629918 3.487636 2.808922 0.000000 10 H 3.154451 4.045368 2.953794 1.075773 0.000000 11 C 3.148670 4.065349 3.502117 1.350082 2.095067 12 H 4.014145 5.002683 4.189342 2.113567 2.430828 13 H 3.388310 4.136764 4.013057 2.112685 3.051495 14 C 1.882508 2.387329 2.354041 1.434675 2.153596 15 H 2.387343 2.628693 2.566256 2.145525 2.444596 16 H 2.353995 2.566176 3.137869 2.139436 3.058300 11 12 13 14 15 11 C 0.000000 12 H 1.074692 0.000000 13 H 1.072105 1.810524 0.000000 14 C 2.419134 3.399325 2.705986 0.000000 15 H 3.360957 4.250426 3.742519 1.078716 0.000000 16 H 2.703804 3.765273 2.554737 1.078261 1.787399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850784 4.0261485 2.4665725 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7179179830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= -0.000001 0.000010 -0.000001 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628944521 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-12 3.33D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000083661 0.006000231 0.001158390 2 1 0.000317041 0.000199928 -0.000060787 3 6 0.029200925 -0.001624927 -0.005317157 4 1 0.000878427 0.000030703 -0.000123010 5 1 -0.000919305 -0.000289196 0.000777478 6 6 -0.029376000 -0.004449289 0.004739773 7 1 -0.000290299 0.000271965 -0.000261809 8 1 0.000355084 -0.000151739 0.000299852 9 6 0.000133506 0.006003905 -0.001157425 10 1 -0.000311972 0.000201398 0.000060172 11 6 -0.029231237 -0.001521541 0.005324520 12 1 -0.000880330 0.000032887 0.000119271 13 1 0.000914830 -0.000286551 -0.000776894 14 6 0.029359830 -0.004537640 -0.004743043 15 1 0.000289559 0.000271729 0.000260637 16 1 -0.000356397 -0.000151864 -0.000299967 ------------------------------------------------------------------- Cartesian Forces: Max 0.029376000 RMS 0.008731697 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 = 0.000017509 at pt 28 Maximum DWI gradient std dev = 0.010887737 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94292 # 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 1.412271 0.021646 0.279765 2 1 0 1.811764 0.006955 1.278454 3 6 0 1.070358 1.195398 -0.271401 4 1 0 1.322362 2.127677 0.199495 5 1 0 0.783986 1.266623 -1.301501 6 6 0 0.883642 -1.221761 -0.242314 7 1 0 1.293957 -2.121908 0.190148 8 1 0 0.847239 -1.286858 -1.319157 9 6 0 -1.412320 0.025596 -0.279754 10 1 0 -1.812081 0.012094 -1.278350 11 6 0 -1.066824 1.198291 0.271436 12 1 0 -1.316200 2.131375 -0.199262 13 1 0 -0.780106 1.268532 1.301505 14 6 0 -0.887135 -1.219309 0.242250 15 1 0 -1.299964 -2.118312 -0.190197 16 1 0 -0.850861 -1.284527 1.319090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341038 2.089050 0.000000 4 H 2.109477 2.429224 1.074427 0.000000 5 H 2.108343 3.049468 1.071536 1.812252 0.000000 6 C 1.448474 2.164230 2.424535 3.406819 2.706264 7 H 2.148686 2.446342 3.356716 4.249690 3.737275 8 H 2.141961 3.058078 2.703548 3.767108 2.554325 9 C 2.879478 3.580932 2.744485 3.482372 2.721741 10 H 3.581097 4.435033 3.274539 4.060105 2.883390 11 C 2.744171 3.274085 2.205046 2.564595 2.429877 12 H 3.482094 4.059675 2.564550 2.668526 2.524581 13 H 2.721249 2.882689 2.429732 2.524466 3.036779 14 C 2.613168 3.140302 3.150623 4.010739 3.369817 15 H 3.486618 4.044322 4.075009 5.005685 4.127424 16 H 2.812126 2.959586 3.517211 4.197563 4.006069 6 7 8 9 10 6 C 0.000000 7 H 1.079650 0.000000 8 H 1.079422 1.781815 0.000000 9 C 2.613187 3.486620 2.812206 0.000000 10 H 3.140492 4.044492 2.959886 1.075725 0.000000 11 C 3.150383 4.074753 3.517043 1.341041 2.089092 12 H 4.010571 5.005494 4.197494 2.109508 2.429338 13 H 3.369421 4.126976 4.005764 2.108309 3.049469 14 C 1.835881 2.361051 2.334653 1.448481 2.164278 15 H 2.361070 2.621660 2.564439 2.148718 2.446420 16 H 2.334614 2.564364 3.137499 2.141953 3.058082 11 12 13 14 15 11 C 0.000000 12 H 1.074426 0.000000 13 H 1.071533 1.812235 0.000000 14 C 2.424444 3.406775 2.706073 0.000000 15 H 3.356682 4.249728 3.737130 1.079650 0.000000 16 H 2.703443 3.767004 2.554100 1.079423 1.781807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808397 4.0200190 2.4625710 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6850485272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000005 -0.000001 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634808739 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.19D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000263935 0.005134045 0.001584401 2 1 0.000464638 0.000109675 -0.000089154 3 6 0.032406961 -0.000900690 -0.006255753 4 1 0.001560146 0.000064611 -0.000307380 5 1 -0.000771998 -0.000255580 0.000796396 6 6 -0.032041906 -0.004299972 0.005661098 7 1 -0.000573003 0.000262194 -0.000220214 8 1 0.000002405 -0.000126144 0.000398985 9 6 0.000302203 0.005136490 -0.001583250 10 1 -0.000460089 0.000111301 0.000088375 11 6 -0.032429728 -0.000791978 0.006261465 12 1 -0.001561237 0.000068840 0.000304419 13 1 0.000767863 -0.000253655 -0.000795902 14 6 0.032028255 -0.004392948 -0.005663009 15 1 0.000573395 0.000261114 0.000218666 16 1 -0.000003969 -0.000127303 -0.000399145 ------------------------------------------------------------------- Cartesian Forces: Max 0.032429728 RMS 0.009577920 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 = 0.000014773 at pt 33 Maximum DWI gradient std dev = 0.007885600 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25716 # 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 1.412000 0.024993 0.280921 2 1 0 1.816219 0.007305 1.277622 3 6 0 1.093721 1.194859 -0.275777 4 1 0 1.338216 2.128391 0.196227 5 1 0 0.777909 1.264921 -1.296862 6 6 0 0.860902 -1.224568 -0.238099 7 1 0 1.288340 -2.120462 0.188769 8 1 0 0.845964 -1.287774 -1.316598 9 6 0 -1.412025 0.028944 -0.280910 10 1 0 -1.816501 0.012459 -1.277524 11 6 0 -1.090202 1.197829 0.275816 12 1 0 -1.332061 2.132133 -0.196015 13 1 0 -0.774061 1.266844 1.296868 14 6 0 -0.864404 -1.222181 0.238033 15 1 0 -1.294343 -2.116878 -0.188831 16 1 0 -0.849599 -1.285457 1.316531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334092 2.084547 0.000000 4 H 2.106396 2.428355 1.074266 0.000000 5 H 2.104494 3.047565 1.071102 1.813516 0.000000 6 C 1.460990 2.174293 2.430895 3.414499 2.706551 7 H 2.150991 2.447785 3.353362 4.249153 3.732085 8 H 2.143787 3.057549 2.703361 3.768440 2.553678 9 C 2.879373 3.584836 2.763720 3.492731 2.712123 10 H 3.584986 4.441334 3.297114 4.074476 2.880972 11 C 2.763437 3.296702 2.252506 2.601825 2.442879 12 H 3.492475 4.074085 2.601781 2.698935 2.532962 13 H 2.711680 2.880340 2.442746 2.532862 3.022590 14 C 2.596015 3.126998 3.152830 4.009939 3.352427 15 H 3.483184 4.042058 4.083873 5.010085 4.118073 16 H 2.811511 2.962994 3.530426 4.206658 3.997879 6 7 8 9 10 6 C 0.000000 7 H 1.080530 0.000000 8 H 1.080453 1.776287 0.000000 9 C 2.596021 3.483176 2.811567 0.000000 10 H 3.127159 4.042203 2.963250 1.075691 0.000000 11 C 3.152606 4.083638 3.530261 1.334094 2.084581 12 H 4.009775 5.009903 4.206574 2.106420 2.428449 13 H 3.352068 4.117672 3.997594 2.104466 3.047566 14 C 1.789801 2.333161 2.312258 1.460994 2.174336 15 H 2.333180 2.610143 2.557379 2.151018 2.447852 16 H 2.312227 2.557316 3.131822 2.143780 3.057549 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.071100 1.813502 0.000000 14 C 2.430815 3.414458 2.706388 0.000000 15 H 3.353335 4.249185 3.731966 1.080530 0.000000 16 H 2.703273 3.768354 2.553494 1.080454 1.776281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762250 4.0110190 2.4573641 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6394530703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640960054 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000471957 0.003718425 0.001845670 2 1 0.000582365 -0.000027665 -0.000121468 3 6 0.033087116 -0.000203938 -0.006689417 4 1 0.002270486 0.000068088 -0.000507638 5 1 -0.000469881 -0.000164344 0.000741839 6 6 -0.031448971 -0.003551934 0.005990232 7 1 -0.000842448 0.000224803 -0.000152314 8 1 -0.000371547 -0.000076232 0.000465452 9 6 0.000500308 0.003719758 -0.001844593 10 1 -0.000578592 -0.000025846 0.000120633 11 6 -0.033104252 -0.000095951 0.006693911 12 1 -0.002271145 0.000074477 0.000505285 13 1 0.000466472 -0.000162345 -0.000741342 14 6 0.031438740 -0.003641801 -0.005991360 15 1 0.000843185 0.000222898 0.000150719 16 1 0.000370120 -0.000078395 -0.000465611 ------------------------------------------------------------------- Cartesian Forces: Max 0.033104252 RMS 0.009580484 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= -0.0033323199 Current lowest Hessian eigenvalue = 0.0004304194 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011639 at pt 45 Maximum DWI gradient std dev = 0.006454064 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57139 # 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 1.411594 0.027298 0.282239 2 1 0 1.821632 0.006441 1.276486 3 6 0 1.117482 1.194782 -0.280442 4 1 0 1.360304 2.128859 0.191186 5 1 0 0.774678 1.264066 -1.292516 6 6 0 0.838994 -1.226771 -0.233777 7 1 0 1.280566 -2.119212 0.187884 8 1 0 0.841746 -1.288203 -1.313343 9 6 0 -1.411602 0.031250 -0.282227 10 1 0 -1.821885 0.011610 -1.276395 11 6 0 -1.113974 1.197829 0.280484 12 1 0 -1.354153 2.132663 -0.190993 13 1 0 -0.770856 1.266005 1.292524 14 6 0 -0.842502 -1.224446 0.233711 15 1 0 -1.286563 -2.115645 -0.187960 16 1 0 -0.845392 -1.285907 1.313276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328959 2.081348 0.000000 4 H 2.104157 2.428036 1.074194 0.000000 5 H 2.101216 3.045900 1.070798 1.814441 0.000000 6 C 1.472017 2.183411 2.437961 3.422368 2.707274 7 H 2.152574 2.448715 3.350893 4.248820 3.727476 8 H 2.145030 3.056713 2.703356 3.769459 2.553235 9 C 2.879075 3.589429 2.783896 3.508210 2.705612 10 H 3.589565 4.448870 3.321400 4.094247 2.882888 11 C 2.783638 3.321025 2.300879 2.645154 2.458805 12 H 3.507972 4.093889 2.645109 2.741231 2.549458 13 H 2.705210 2.882318 2.458682 2.549373 3.011829 14 C 2.578792 3.114494 3.155718 4.012332 3.337264 15 H 3.477549 4.038407 4.092300 5.016520 4.109892 16 H 2.807407 2.963871 3.542122 4.217203 3.989629 6 7 8 9 10 6 C 0.000000 7 H 1.081311 0.000000 8 H 1.081316 1.771108 0.000000 9 C 2.578788 3.477536 2.807442 0.000000 10 H 3.114630 4.038529 2.964087 1.075680 0.000000 11 C 3.155509 4.092084 3.541960 1.328959 2.081376 12 H 4.012172 5.016346 4.217104 2.104177 2.428114 13 H 3.336937 4.109532 3.989362 2.101194 3.045901 14 C 1.745274 2.304370 2.287823 1.472019 2.183448 15 H 2.304385 2.594498 2.545751 2.152599 2.448770 16 H 2.287800 2.545702 3.121789 2.145023 3.056711 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070796 1.814430 0.000000 14 C 2.437889 3.422330 2.707133 0.000000 15 H 3.350871 4.248847 3.727378 1.081311 0.000000 16 H 2.703283 3.769388 2.553085 1.081317 1.771103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718867 3.9979725 2.4507619 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5764230646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000016 -0.000001 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646968103 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= 5.69D-02 7.82D-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= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 6.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.01D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000613188 0.002293594 0.001903077 2 1 0.000658165 -0.000175731 -0.000155638 3 6 0.032112552 0.000205067 -0.006656332 4 1 0.002894464 0.000028378 -0.000681243 5 1 -0.000105874 -0.000039437 0.000640544 6 6 -0.028322003 -0.002488716 0.005695640 7 1 -0.001007388 0.000175231 -0.000090555 8 1 -0.000643841 -0.000013825 0.000471581 9 6 0.000633400 0.002294238 -0.001902090 10 1 -0.000655258 -0.000173766 0.000154812 11 6 -0.032125824 0.000308182 0.006659829 12 1 -0.002895002 0.000036662 0.000679392 13 1 0.000103272 -0.000037013 -0.000640060 14 6 0.028315621 -0.002569020 -0.005696297 15 1 0.001008156 0.000172817 0.000089074 16 1 0.000642746 -0.000016659 -0.000471735 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125824 RMS 0.008985056 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 = 0.000008723 at pt 33 Maximum DWI gradient std dev = 0.005514903 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88559 # 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 1.411114 0.028703 0.283647 2 1 0 1.827984 0.004232 1.274976 3 6 0 1.141898 1.194940 -0.285337 4 1 0 1.389217 2.128792 0.184389 5 1 0 0.774657 1.264297 -1.288597 6 6 0 0.818567 -1.228277 -0.229585 7 1 0 1.271265 -2.118165 0.187334 8 1 0 0.835343 -1.288040 -1.309805 9 6 0 -1.411108 0.032655 -0.283634 10 1 0 -1.828213 0.009420 -1.274892 11 6 0 -1.138400 1.198065 0.285382 12 1 0 -1.383072 2.132680 -0.184211 13 1 0 -0.770856 1.266259 1.288608 14 6 0 -0.822078 -1.226010 0.229519 15 1 0 -1.277257 -2.114621 -0.187422 16 1 0 -0.838998 -1.285770 1.309737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325265 2.079201 0.000000 4 H 2.102547 2.428096 1.074192 0.000000 5 H 2.098504 3.044531 1.070611 1.815137 0.000000 6 C 1.481391 2.191279 2.445329 3.430296 2.708572 7 H 2.153574 2.448974 3.349153 4.248596 3.723714 8 H 2.145790 3.055552 2.703461 3.770163 2.553147 9 C 2.878674 3.594689 2.805130 3.529115 2.702677 10 H 3.594810 4.457536 3.347572 4.119841 2.889608 11 C 2.804894 3.347232 2.350636 2.695422 2.478221 12 H 3.528892 4.119513 2.695377 2.796688 2.574791 13 H 2.702311 2.889094 2.478108 2.574719 3.005095 14 C 2.562106 3.103112 3.159633 4.018278 3.325037 15 H 3.470315 4.033691 4.100621 5.025423 4.103660 16 H 2.800662 2.962787 3.552765 4.229726 3.982219 6 7 8 9 10 6 C 0.000000 7 H 1.081970 0.000000 8 H 1.082002 1.766511 0.000000 9 C 2.562094 3.470298 2.800680 0.000000 10 H 3.103225 4.033794 2.962964 1.075690 0.000000 11 C 3.159438 4.100424 3.552605 1.325265 2.079224 12 H 4.018122 5.025259 4.229616 2.102563 2.428161 13 H 3.324739 4.103339 3.981968 2.098487 3.044533 14 C 1.703672 2.275919 2.262833 1.481392 2.191312 15 H 2.275931 2.575930 2.531019 2.153595 2.449019 16 H 2.262817 2.530984 3.108927 2.145784 3.055548 11 12 13 14 15 11 C 0.000000 12 H 1.074191 0.000000 13 H 1.070608 1.815127 0.000000 14 C 2.445265 3.430260 2.708450 0.000000 15 H 3.349136 4.248620 3.723635 1.081969 0.000000 16 H 2.703402 3.770106 2.553027 1.082002 1.766508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685400 3.9791355 2.4423822 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4845419261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000032 -0.000001 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.652543740 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 6.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-12 3.09D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.000571469 0.001136773 0.001776006 2 1 0.000690230 -0.000304711 -0.000186188 3 6 0.030155697 0.000287204 -0.006249616 4 1 0.003347424 -0.000058666 -0.000800811 5 1 0.000250584 0.000092291 0.000519022 6 6 -0.023414878 -0.001356539 0.004835915 7 1 -0.001017656 0.000130290 -0.000057319 8 1 -0.000755419 0.000053644 0.000415606 9 6 0.000585417 0.001137407 -0.001775096 10 1 -0.000688170 -0.000302678 0.000185411 11 6 -0.030166613 0.000382953 0.006252274 12 1 -0.003348096 -0.000049001 0.000799368 13 1 -0.000252398 0.000095225 -0.000518559 14 6 0.023412270 -0.001422618 -0.004836296 15 1 0.001018327 0.000127807 0.000056030 16 1 0.000754750 0.000050619 -0.000415747 ------------------------------------------------------------------- Cartesian Forces: Max 0.030166613 RMS 0.008015025 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 = 0.000006377 at pt 33 Maximum DWI gradient std dev = 0.005024929 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19974 # 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 1.410733 0.029361 0.285065 2 1 0 1.835253 0.000633 1.273052 3 6 0 1.167277 1.195112 -0.290397 4 1 0 1.425297 2.127801 0.175971 5 1 0 0.778190 1.265799 -1.285200 6 6 0 0.800454 -1.229018 -0.225841 7 1 0 1.261475 -2.117257 0.186825 8 1 0 0.827803 -1.287136 -1.306451 9 6 0 -1.410717 0.033313 -0.285052 10 1 0 -1.835464 0.005842 -1.272975 11 6 0 -1.163787 1.198317 0.290444 12 1 0 -1.419159 2.131793 -0.175806 13 1 0 -0.774405 1.267792 1.285214 14 6 0 -0.803966 -1.226803 0.225773 15 1 0 -1.267461 -2.113736 -0.186925 16 1 0 -0.831462 -1.284896 1.306381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322650 2.077822 0.000000 4 H 2.101325 2.428270 1.074235 0.000000 5 H 2.096335 3.043465 1.070523 1.815713 0.000000 6 C 1.488953 2.197619 2.452577 3.438040 2.710508 7 H 2.154041 2.448380 3.347895 4.248231 3.720953 8 H 2.146134 3.054036 2.703546 3.770459 2.553505 9 C 2.878476 3.600705 2.827694 3.555614 2.703818 10 H 3.600811 4.467264 3.375837 4.151472 2.901523 11 C 2.827480 3.375531 2.402341 2.753253 2.501696 12 H 3.555406 4.151172 2.753208 2.866129 2.609415 13 H 2.703486 2.901061 2.501591 2.609353 3.002929 14 C 2.546832 3.093359 3.165107 4.028084 3.316523 15 H 3.462421 4.028514 4.109395 5.037189 4.100263 16 H 2.792453 2.960585 3.563018 4.244678 3.976597 6 7 8 9 10 6 C 0.000000 7 H 1.082497 0.000000 8 H 1.082517 1.762681 0.000000 9 C 2.546815 3.462402 2.792456 0.000000 10 H 3.093451 4.028598 2.960727 1.075712 0.000000 11 C 3.164925 4.109217 3.562861 1.322650 2.077841 12 H 4.027932 5.037035 4.244557 2.101338 2.428323 13 H 3.316252 4.099978 3.976361 2.096322 3.043467 14 C 1.666771 2.249549 2.239201 1.488953 2.197646 15 H 2.249558 2.556407 2.515300 2.154059 2.448416 16 H 2.239191 2.515276 3.095166 2.146130 3.054031 11 12 13 14 15 11 C 0.000000 12 H 1.074234 0.000000 13 H 1.070520 1.815704 0.000000 14 C 2.452521 3.438007 2.710404 0.000000 15 H 3.347884 4.248252 3.720891 1.082496 0.000000 16 H 2.703501 3.770415 2.553413 1.082518 1.762678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668715 3.9522715 2.4316381 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3430170650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000050 -0.000001 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657521393 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 6.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.99D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000250401 0.000334935 0.001513606 2 1 0.000683357 -0.000394971 -0.000205751 3 6 0.027673217 0.000134985 -0.005579698 4 1 0.003576801 -0.000184512 -0.000854072 5 1 0.000557653 0.000206942 0.000395842 6 6 -0.017586939 -0.000342495 0.003584123 7 1 -0.000877127 0.000099546 -0.000060496 8 1 -0.000711307 0.000120553 0.000313829 9 6 0.000259808 0.000336441 -0.001512763 10 1 -0.000682052 -0.000392953 0.000205051 11 6 -0.027682801 0.000222053 0.005581671 12 1 -0.003577795 -0.000174135 0.000852956 13 1 -0.000558775 0.000210324 -0.000395414 14 6 0.017587598 -0.000391928 -0.003584373 15 1 0.000877680 0.000097417 0.000059436 16 1 0.000711082 0.000117799 -0.000313947 ------------------------------------------------------------------- Cartesian Forces: Max 0.027682801 RMS 0.006886419 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 = 0.000004345 at pt 33 Maximum DWI gradient std dev = 0.004925809 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51379 # 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 1.410772 0.029423 0.286404 2 1 0 1.843373 -0.004280 1.270751 3 6 0 1.193801 1.195113 -0.295517 4 1 0 1.468233 2.125469 0.166269 5 1 0 0.785595 1.268645 -1.282415 6 6 0 0.785562 -1.228967 -0.222892 7 1 0 1.252482 -2.116374 0.185964 8 1 0 0.820297 -1.285315 -1.303747 9 6 0 -1.410748 0.033378 -0.286390 10 1 0 -1.843572 0.000954 -1.270680 11 6 0 -1.190320 1.198402 0.295566 12 1 0 -1.462107 2.129585 -0.166115 13 1 0 -0.781820 1.270678 1.282432 14 6 0 -0.789071 -1.226793 0.222825 15 1 0 -1.258462 -2.112875 -0.186075 16 1 0 -0.823956 -1.283104 1.303677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320811 2.076941 0.000000 4 H 2.100272 2.428259 1.074300 0.000000 5 H 2.094686 3.042678 1.070517 1.816267 0.000000 6 C 1.494596 2.202225 2.459289 3.445247 2.713053 7 H 2.153971 2.446806 3.346822 4.247372 3.719203 8 H 2.146107 3.052176 2.703434 3.770174 2.554284 9 C 2.879077 3.607688 2.851910 3.587516 2.709589 10 H 3.607780 4.477997 3.406258 4.188846 2.918851 11 C 2.851715 3.405984 2.456303 2.818524 2.529664 12 H 3.587323 4.188574 2.818480 2.949133 2.653207 13 H 2.709289 2.918440 2.529568 2.653154 3.005867 14 C 2.534055 3.085847 3.172711 4.041817 3.312481 15 H 3.455067 4.023667 4.119267 5.051986 4.100586 16 H 2.784167 2.958230 3.573560 4.262183 3.973657 6 7 8 9 10 6 C 0.000000 7 H 1.082898 0.000000 8 H 1.082880 1.759739 0.000000 9 C 2.534033 3.455047 2.784157 0.000000 10 H 3.085921 4.023734 2.958340 1.075739 0.000000 11 C 3.172543 4.119106 3.573406 1.320811 2.076956 12 H 4.041672 5.051843 4.262055 2.100282 2.428302 13 H 3.312237 4.100335 3.973437 2.094675 3.042680 14 C 1.636502 2.227252 2.218989 1.494595 2.202247 15 H 2.227259 2.538359 2.501057 2.153986 2.446833 16 H 2.218985 2.501043 3.082570 2.146105 3.052169 11 12 13 14 15 11 C 0.000000 12 H 1.074299 0.000000 13 H 1.070515 1.816260 0.000000 14 C 2.459240 3.445218 2.712965 0.000000 15 H 3.346815 4.247391 3.719157 1.082898 0.000000 16 H 2.703402 3.770142 2.554218 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): 4.5674465 3.9152565 2.4178977 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1248996528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000066 -0.000001 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661854724 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.84D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372061 -0.000133215 0.001176622 2 1 0.000647229 -0.000438175 -0.000208171 3 6 0.024974755 -0.000114439 -0.004758189 4 1 0.003565318 -0.000325817 -0.000841292 5 1 0.000793307 0.000286445 0.000281997 6 6 -0.011880763 0.000431403 0.002226052 7 1 -0.000643710 0.000083223 -0.000093586 8 1 -0.000567295 0.000180440 0.000195013 9 6 -0.000365767 -0.000129958 -0.001175854 10 1 -0.000646538 -0.000436244 0.000207568 11 6 -0.024983515 -0.000036525 0.004759633 12 1 -0.003566716 -0.000315452 0.000840437 13 1 -0.000793882 0.000290135 -0.000281622 14 6 0.011883878 0.000398217 -0.002226268 15 1 0.000644166 0.000081706 0.000092763 16 1 0.000567473 0.000178256 -0.000195103 ------------------------------------------------------------------- Cartesian Forces: Max 0.024983515 RMS 0.005810408 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 = 0.000002430 at pt 33 Maximum DWI gradient std dev = 0.005024437 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82773 # 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 1.411670 0.029049 0.287567 2 1 0 1.852176 -0.010246 1.268220 3 6 0 1.221332 1.194823 -0.300529 4 1 0 1.516520 2.121529 0.155893 5 1 0 0.796974 1.272698 -1.280323 6 6 0 0.774442 -1.228169 -0.220988 7 1 0 1.245378 -2.115422 0.184360 8 1 0 0.813791 -1.282455 -1.302032 9 6 0 -1.411640 0.033009 -0.287552 10 1 0 -1.852367 -0.004986 -1.268156 11 6 0 -1.217862 1.198197 0.300579 12 1 0 -1.510412 2.125785 -0.155749 13 1 0 -0.793205 1.274781 1.280344 14 6 0 -0.777947 -1.226026 0.220920 15 1 0 -1.251353 -2.111939 -0.184481 16 1 0 -0.817446 -1.280270 1.301961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.319513 2.076326 0.000000 4 H 2.099239 2.427839 1.074356 0.000000 5 H 2.093512 3.042116 1.070580 1.816859 0.000000 6 C 1.498427 2.205127 2.465143 3.451550 2.716070 7 H 2.153384 2.444325 3.345657 4.245714 3.718296 8 H 2.145769 3.050075 2.702962 3.769149 2.555301 9 C 2.881294 3.615908 2.877938 3.623904 2.720368 10 H 3.615988 4.489640 3.438528 4.230766 2.941366 11 C 2.877762 3.438283 2.512172 2.889692 2.562102 12 H 3.623726 4.230521 2.889650 3.042935 2.704895 13 H 2.720097 2.941000 2.562014 2.704848 3.014248 14 C 2.524693 3.080991 3.182693 4.058933 3.313266 15 H 3.449398 4.019869 4.130656 5.069441 4.105153 16 H 2.777097 2.956514 3.584784 4.281718 3.973939 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757687 0.000000 9 C 2.524669 3.449377 2.777077 0.000000 10 H 3.081049 4.019922 2.956598 1.075764 0.000000 11 C 3.182540 4.130512 3.584635 1.319512 2.076338 12 H 4.058795 5.069309 4.281587 2.099248 2.427873 13 H 3.313046 4.104934 3.973734 2.093504 3.042118 14 C 1.614063 2.210477 2.203678 1.498425 2.205145 15 H 2.210481 2.523831 2.490338 2.153396 2.444344 16 H 2.203677 2.490332 3.072738 2.145768 3.050068 11 12 13 14 15 11 C 0.000000 12 H 1.074355 0.000000 13 H 1.070578 1.816853 0.000000 14 C 2.465102 3.451524 2.715999 0.000000 15 H 3.345655 4.245732 3.718264 1.083192 0.000000 16 H 2.702942 3.769128 2.555257 1.083122 1.757686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705669 3.8673727 2.4008729 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8105911566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665598389 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001191911 -0.000354317 0.000828782 2 1 0.000595039 -0.000439132 -0.000192421 3 6 0.022285823 -0.000346158 -0.003897876 4 1 0.003344506 -0.000446557 -0.000772952 5 1 0.000948659 0.000322399 0.000184746 6 6 -0.007290470 0.000928702 0.001067166 7 1 -0.000406595 0.000075135 -0.000139878 8 1 -0.000402514 0.000226272 0.000090658 9 6 -0.001187680 -0.000348777 -0.000828118 10 1 -0.000594803 -0.000437338 0.000191929 11 6 -0.022293883 -0.000277214 0.003898935 12 1 -0.003346261 -0.000436838 0.000772313 13 1 -0.000948857 0.000326226 -0.000184438 14 6 0.007295141 0.000908634 -0.001067404 15 1 0.000406976 0.000074242 0.000139276 16 1 0.000403008 0.000224722 -0.000090720 ------------------------------------------------------------------- Cartesian Forces: Max 0.022293883 RMS 0.004930961 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 = 0.000000850 at pt 33 Maximum DWI gradient std dev = 0.005248559 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14166 # 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 1.413811 0.028381 0.288478 2 1 0 1.861431 -0.016898 1.265672 3 6 0 1.249467 1.194209 -0.305241 4 1 0 1.567683 2.116035 0.145600 5 1 0 0.812036 1.277599 -1.278943 6 6 0 0.766814 -1.226738 -0.220129 7 1 0 1.240469 -2.114381 0.181772 8 1 0 0.808616 -1.278567 -1.301364 9 6 0 -1.413778 0.032350 -0.288463 10 1 0 -1.861621 -0.011611 -1.265613 11 6 0 -1.246007 1.197670 0.305293 12 1 0 -1.561597 2.120439 -0.145464 13 1 0 -0.808269 1.279741 1.278967 14 6 0 -0.770313 -1.224616 0.220061 15 1 0 -1.246438 -2.110907 -0.181901 16 1 0 -0.812261 -1.276402 1.301292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.318585 2.075825 0.000000 4 H 2.098187 2.426985 1.074376 0.000000 5 H 2.092723 3.041713 1.070699 1.817499 0.000000 6 C 1.500870 2.206695 2.470057 3.456774 2.719345 7 H 2.152409 2.441284 3.344253 4.243206 3.717899 8 H 2.145221 3.047934 2.702079 3.767389 2.556267 9 C 2.885851 3.625569 2.905696 3.663231 2.736045 10 H 3.625639 4.502060 3.472058 4.275339 2.968279 11 C 2.905538 3.471840 2.569077 2.964076 2.598410 12 H 3.663068 4.275119 2.964037 3.142790 2.762117 13 H 2.735801 2.967953 2.598328 2.762074 3.027920 14 C 2.518944 3.078629 3.194709 4.078200 3.318421 15 H 3.445975 4.017361 4.143495 5.088573 4.113732 16 H 2.771940 2.955714 3.596608 4.302137 3.977295 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756352 0.000000 9 C 2.518919 3.445954 2.771913 0.000000 10 H 3.078675 4.017403 2.955777 1.075787 0.000000 11 C 3.194569 4.143368 3.596467 1.318584 2.075834 12 H 4.078072 5.088454 4.302007 2.098194 2.427011 13 H 3.318224 4.113542 3.977105 2.092717 3.041715 14 C 1.598915 2.199180 2.193321 1.500868 2.206708 15 H 2.199182 2.513360 2.483795 2.152419 2.441296 16 H 2.193323 2.483794 3.066116 2.145222 3.047927 11 12 13 14 15 11 C 0.000000 12 H 1.074375 0.000000 13 H 1.070697 1.817494 0.000000 14 C 2.470024 3.456752 2.719287 0.000000 15 H 3.344255 4.243223 3.717879 1.083412 0.000000 16 H 2.702070 3.767378 2.556243 1.083284 1.756352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761942 3.8101476 2.3809112 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4026965838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668852210 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006563 -0.000441424 0.000522296 2 1 0.000538637 -0.000414086 -0.000164645 3 6 0.019755412 -0.000510886 -0.003096556 4 1 0.002993575 -0.000515966 -0.000667706 5 1 0.001027646 0.000319859 0.000109522 6 6 -0.004248784 0.001204543 0.000264413 7 1 -0.000234310 0.000068485 -0.000182563 8 1 -0.000276654 0.000254625 0.000018371 9 6 -0.002003737 -0.000433670 -0.000521770 10 1 -0.000538715 -0.000412449 0.000164268 11 6 -0.019762744 -0.000450274 0.003097349 12 1 -0.002995531 -0.000507291 0.000667249 13 1 -0.001027621 0.000323660 -0.000109285 14 6 0.004254275 0.001193248 -0.000264684 15 1 0.000234630 0.000068039 0.000182150 16 1 0.000277357 0.000253588 -0.000018410 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762744 RMS 0.004261653 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 = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005696122 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45571 # 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 1.417366 0.027507 0.289115 2 1 0 1.870950 -0.023957 1.263277 3 6 0 1.277839 1.193296 -0.309523 4 1 0 1.619401 2.109305 0.136010 5 1 0 0.830204 1.282920 -1.278202 6 6 0 0.761729 -1.224788 -0.220126 7 1 0 1.237230 -2.113299 0.178139 8 1 0 0.804443 -1.273758 -1.301576 9 6 0 -1.417329 0.031489 -0.289099 10 1 0 -1.871142 -0.018641 -1.263223 11 6 0 -1.274389 1.196845 0.309576 12 1 0 -1.613344 2.113858 -0.135880 13 1 0 -0.826436 1.285127 1.278229 14 6 0 -0.765219 -1.222679 0.220058 15 1 0 -1.243194 -2.109831 -0.178274 16 1 0 -0.808074 -1.271608 1.301503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.317915 2.075376 0.000000 4 H 2.097174 2.425863 1.074354 0.000000 5 H 2.092200 3.041413 1.070863 1.818169 0.000000 6 C 1.502474 2.207453 2.474165 3.461013 2.722648 7 H 2.151237 2.438130 3.342610 4.240072 3.717647 8 H 2.144589 3.045965 2.700857 3.765092 2.556914 9 C 2.893067 3.636718 2.934986 3.704020 2.756049 10 H 3.636779 4.515139 3.506339 4.320867 2.998592 11 C 2.934844 3.506145 2.626245 3.039199 2.637756 12 H 3.703873 4.320671 3.039164 3.244162 2.822460 13 H 2.755830 2.998302 2.637681 2.822420 3.046276 14 C 2.516230 3.078088 3.208033 4.098243 3.326888 15 H 3.444596 4.015822 4.157341 5.108261 4.125479 16 H 2.768612 2.955548 3.608627 4.322219 3.983019 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755474 0.000000 9 C 2.516204 3.444577 2.768582 0.000000 10 H 3.078125 4.015855 2.955596 1.075814 0.000000 11 C 3.207907 4.157230 3.608494 1.317914 2.075383 12 H 4.098125 5.108154 4.322092 2.097179 2.425883 13 H 3.326712 4.125314 3.982845 2.092195 3.041414 14 C 1.589131 2.191977 2.186737 1.502473 2.207463 15 H 2.191979 2.505902 2.480654 2.151245 2.438137 16 H 2.186740 2.480657 3.062064 2.144591 3.045958 11 12 13 14 15 11 C 0.000000 12 H 1.074353 0.000000 13 H 1.070861 1.818165 0.000000 14 C 2.474138 3.460995 2.722603 0.000000 15 H 3.342615 4.240089 3.717637 1.083590 0.000000 16 H 2.700857 3.765091 2.556907 1.083400 1.755473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841112 3.7464384 2.3587892 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9234683561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.671704390 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.44D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.002636755 -0.000480054 0.000281752 2 1 0.000483206 -0.000380567 -0.000134054 3 6 0.017447794 -0.000615755 -0.002407066 4 1 0.002600281 -0.000530776 -0.000547937 5 1 0.001045580 0.000293425 0.000057436 6 6 -0.002516057 0.001350676 -0.000221302 7 1 -0.000139705 0.000060689 -0.000214241 8 1 -0.000204861 0.000268380 -0.000024296 9 6 -0.002634963 -0.000470662 -0.000281385 10 1 -0.000483496 -0.000379096 0.000133780 11 6 -0.017454390 -0.000562654 0.002407677 12 1 -0.002602263 -0.000523276 0.000547631 13 1 -0.001045440 0.000297075 -0.000057262 14 6 0.002521904 0.001344443 0.000221018 15 1 0.000139969 0.000060477 0.000213977 16 1 0.000205684 0.000267676 0.000024273 ------------------------------------------------------------------- Cartesian Forces: Max 0.017454390 RMS 0.003737504 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006133900 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76990 # 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 1.422267 0.026453 0.289490 2 1 0 1.880589 -0.031320 1.261116 3 6 0 1.306243 1.192122 -0.313320 4 1 0 1.670242 2.101699 0.127479 5 1 0 0.850881 1.288339 -1.277973 6 6 0 0.758193 -1.222379 -0.220779 7 1 0 1.234875 -2.112236 0.173470 8 1 0 0.800693 -1.268112 -1.302472 9 6 0 -1.422229 0.030451 -0.289475 10 1 0 -1.880787 -0.025974 -1.261066 11 6 0 -1.302805 1.195757 0.313374 12 1 0 -1.664216 2.106399 -0.127354 13 1 0 -0.847110 1.290618 1.278003 14 6 0 -0.761672 -1.220278 0.220710 15 1 0 -1.240834 -2.108771 -0.173609 16 1 0 -0.804306 -1.265974 1.302399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317432 2.074977 0.000000 4 H 2.096279 2.424695 1.074304 0.000000 5 H 2.091836 3.041179 1.071060 1.818846 0.000000 6 C 1.503646 2.207806 2.477648 3.464478 2.725794 7 H 2.150016 2.435187 3.340785 4.236616 3.717264 8 H 2.143967 3.044308 2.699399 3.762513 2.557061 9 C 2.902821 3.649212 2.965570 3.745303 2.779647 10 H 3.649266 4.528729 3.541066 4.366333 3.031454 11 C 2.965444 3.540893 2.683261 3.113567 2.679425 12 H 3.745172 4.366157 3.113537 3.344185 2.884243 13 H 2.779450 3.031195 2.679354 2.884202 3.068581 14 C 2.515683 3.078573 3.221977 4.118061 3.337594 15 H 3.444670 4.014663 4.171693 5.127678 4.139474 16 H 2.766583 2.955459 3.620387 4.341088 3.990298 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083493 1.754840 0.000000 9 C 2.515659 3.444652 2.766552 0.000000 10 H 3.078603 4.014690 2.955497 1.075849 0.000000 11 C 3.221864 4.171595 3.620264 1.317431 2.074982 12 H 4.117955 5.127583 4.340968 2.096282 2.424710 13 H 3.337438 4.139332 3.990138 2.091833 3.041180 14 C 1.582690 2.187241 2.182511 1.503644 2.207814 15 H 2.187241 2.499922 2.479692 2.150023 2.435190 16 H 2.182516 2.479698 3.059637 2.143970 3.044301 11 12 13 14 15 11 C 0.000000 12 H 1.074303 0.000000 13 H 1.071058 1.818843 0.000000 14 C 2.477626 3.464464 2.725759 0.000000 15 H 3.340793 4.236631 3.717262 1.083745 0.000000 16 H 2.699405 3.762517 2.557066 1.083493 1.754840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941477 3.6789889 2.3353184 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4002560025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674215951 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.02D-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 0.003008177 -0.000506906 0.000106408 2 1 0.000428367 -0.000348362 -0.000106608 3 6 0.015371271 -0.000681983 -0.001837940 4 1 0.002223403 -0.000509423 -0.000431867 5 1 0.001021875 0.000257575 0.000024507 6 6 -0.001605282 0.001430683 -0.000509517 7 1 -0.000098481 0.000052923 -0.000236510 8 1 -0.000173073 0.000273697 -0.000048444 9 6 -0.003007190 -0.000496645 -0.000106198 10 1 -0.000428798 -0.000347060 0.000106416 11 6 -0.015377172 -0.000635563 0.001838425 12 1 -0.002225289 -0.000503047 0.000431679 13 1 -0.001021682 0.000260998 -0.000024383 14 6 0.001611220 0.001427133 0.000509245 15 1 0.000098697 0.000052801 0.000236357 16 1 0.000173957 0.000273180 0.000048430 ------------------------------------------------------------------- Cartesian Forces: Max 0.015377172 RMS 0.003300069 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 = 0.006332688 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08417 # 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 1.428306 0.025212 0.289636 2 1 0 1.890189 -0.038995 1.259215 3 6 0 1.334588 1.190709 -0.316622 4 1 0 1.719566 2.093484 0.120167 5 1 0 0.873587 1.293682 -1.278136 6 6 0 0.755504 -1.219527 -0.221978 7 1 0 1.232821 -2.111218 0.167732 8 1 0 0.796864 -1.261636 -1.303942 9 6 0 -1.428267 0.029230 -0.289620 10 1 0 -1.890398 -0.033620 -1.259169 11 6 0 -1.331160 1.194429 0.316677 12 1 0 -1.713572 2.098326 -0.120046 13 1 0 -0.869811 1.296036 1.278168 14 6 0 -0.758972 -1.217432 0.221908 15 1 0 -1.238776 -2.107755 -0.167874 16 1 0 -0.800455 -1.259509 1.303869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317086 2.074639 0.000000 4 H 2.095544 2.423635 1.074242 0.000000 5 H 2.091564 3.040996 1.071277 1.819510 0.000000 6 C 1.504588 2.207963 2.480632 3.467351 2.728669 7 H 2.148815 2.432607 3.338814 4.233049 3.716575 8 H 2.143406 3.043022 2.697767 3.759827 2.556600 9 C 2.914715 3.662744 2.997187 3.786545 2.806160 10 H 3.662794 4.542590 3.576019 4.411233 3.066220 11 C 2.997075 3.575864 2.739944 3.186510 2.722901 12 H 3.786429 4.411076 3.186486 3.441535 2.946526 13 H 2.805982 3.065985 2.722834 2.946483 3.094210 14 C 2.516533 3.079411 3.236070 4.137108 3.349787 15 H 3.445604 4.013324 4.186191 5.146374 4.155061 16 H 2.765240 2.954863 3.631524 4.358235 3.998494 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754330 0.000000 9 C 2.516511 3.445588 2.765211 0.000000 10 H 3.079438 4.013348 2.954895 1.075890 0.000000 11 C 3.235970 4.186107 3.631411 1.317086 2.074643 12 H 4.137013 5.146291 4.358124 2.095546 2.423646 13 H 3.349649 4.154938 3.998348 2.091562 3.040997 14 C 1.578188 2.183810 2.179632 1.504587 2.207969 15 H 2.183811 2.494280 2.479999 2.148821 2.432607 16 H 2.179637 2.480006 3.058122 2.143409 3.043015 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071276 1.819507 0.000000 14 C 2.480615 3.467339 2.728642 0.000000 15 H 3.338824 4.233064 3.716580 1.083890 0.000000 16 H 2.697778 3.759836 2.556615 1.083573 1.754330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062222 3.6098454 2.3111547 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8558990804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676430369 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003135638 -0.000527677 -0.000016221 2 1 0.000372408 -0.000319703 -0.000083730 3 6 0.013514092 -0.000722447 -0.001377001 4 1 0.001888449 -0.000471515 -0.000329028 5 1 0.000973682 0.000221334 0.000004828 6 6 -0.001128845 0.001468719 -0.000697705 7 1 -0.000082911 0.000046800 -0.000253723 8 1 -0.000163117 0.000275536 -0.000063026 9 6 -0.003135274 -0.000517256 0.000016297 10 1 -0.000372926 -0.000318574 0.000083597 11 6 -0.013519364 -0.000681938 0.001377393 12 1 -0.001890178 -0.000466131 0.000328926 13 1 -0.000973471 0.000224494 -0.000004741 14 6 0.001134700 0.001466548 0.000697467 15 1 0.000083091 0.000046697 0.000253648 16 1 0.000164026 0.000275114 0.000063019 ------------------------------------------------------------------- Cartesian Forces: Max 0.013519364 RMS 0.002918624 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 = 0.006341852 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39847 # 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 1.435217 0.023772 0.289582 2 1 0 1.899537 -0.047016 1.257589 3 6 0 1.362826 1.189070 -0.319442 4 1 0 1.767183 2.084816 0.114138 5 1 0 0.897992 1.298882 -1.278605 6 6 0 0.753254 -1.216245 -0.223699 7 1 0 1.230779 -2.110244 0.160820 8 1 0 0.792607 -1.254270 -1.305961 9 6 0 -1.435178 0.027812 -0.289566 10 1 0 -1.899760 -0.041613 -1.257546 11 6 0 -1.359410 1.192875 0.319498 12 1 0 -1.761225 2.089794 -0.114018 13 1 0 -0.894211 1.301314 1.278640 14 6 0 -0.756710 -1.214154 0.223629 15 1 0 -1.236730 -2.106783 -0.160963 16 1 0 -0.796175 -1.252152 1.305888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074365 0.000000 4 H 2.094967 2.422748 1.074177 0.000000 5 H 2.091346 3.040858 1.071506 1.820143 0.000000 6 C 1.505381 2.208002 2.483201 3.469754 2.731235 7 H 2.147649 2.430442 3.336699 4.229473 3.715486 8 H 2.142917 3.042128 2.695975 3.757123 2.555472 9 C 2.928241 3.676902 3.029562 3.827448 2.835049 10 H 3.676948 4.556379 3.610968 4.455299 3.102384 11 C 3.029461 3.610828 2.796217 3.257809 2.767857 12 H 3.827347 4.455159 3.257790 3.535780 3.008860 13 H 2.834887 3.102171 2.767793 3.008813 3.122739 14 C 2.518204 3.080086 3.250053 4.155144 3.363048 15 H 3.446963 4.011371 4.200650 5.164173 4.171897 16 H 2.764050 2.953227 3.641778 4.373378 4.007192 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753891 0.000000 9 C 2.518185 3.446949 2.764023 0.000000 10 H 3.080111 4.011392 2.953256 1.075937 0.000000 11 C 3.249965 4.200577 3.641677 1.316841 2.074368 12 H 4.155061 5.164101 4.373277 2.094969 2.422755 13 H 3.362926 4.171790 4.007060 2.091345 3.040858 14 C 1.574833 2.181063 2.177530 1.505380 2.208007 15 H 2.181062 2.488404 2.481131 2.147654 2.430439 16 H 2.177534 2.481138 3.057121 2.142920 3.042121 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071505 1.820140 0.000000 14 C 2.483188 3.469745 2.731215 0.000000 15 H 3.336710 4.229487 3.715495 1.084029 0.000000 16 H 2.695989 3.757135 2.555493 1.083645 1.753891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202657 3.5404021 2.2867748 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3064491424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678382496 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-15 1.00D-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 0.003074038 -0.000538493 -0.000100732 2 1 0.000314719 -0.000293605 -0.000064680 3 6 0.011860457 -0.000742634 -0.001007506 4 1 0.001600335 -0.000428865 -0.000241952 5 1 0.000913551 0.000188577 -0.000006652 6 6 -0.000866619 0.001470261 -0.000837679 7 1 -0.000076227 0.000042825 -0.000268688 8 1 -0.000163035 0.000276058 -0.000072500 9 6 -0.003074135 -0.000528455 0.000100705 10 1 -0.000315278 -0.000292653 0.000064585 11 6 -0.011865161 -0.000707338 0.001007827 12 1 -0.001601885 -0.000424328 0.000241907 13 1 -0.000913340 0.000191466 0.000006715 14 6 0.000872253 0.001468791 0.000837487 15 1 0.000076380 0.000042719 0.000268666 16 1 0.000163948 0.000275674 0.000072497 ------------------------------------------------------------------- Cartesian Forces: Max 0.011865161 RMS 0.002579415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006286467 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71278 # 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 1.442729 0.022130 0.289351 2 1 0 1.908365 -0.055398 1.256264 3 6 0 1.390934 1.187217 -0.321798 4 1 0 1.813100 2.075782 0.109418 5 1 0 0.923899 1.303931 -1.279337 6 6 0 0.751216 -1.212554 -0.225969 7 1 0 1.228661 -2.109302 0.152578 8 1 0 0.787690 -1.245921 -1.308553 9 6 0 -1.442692 0.026195 -0.289335 10 1 0 -1.908605 -0.049968 -1.256223 11 6 0 -1.387529 1.191105 0.321855 12 1 0 -1.807177 2.080892 -0.109300 13 1 0 -0.920112 1.306444 1.279373 14 6 0 -0.754657 -1.210466 0.225898 15 1 0 -1.234609 -2.105844 -0.152721 16 1 0 -0.791230 -1.243815 1.308479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.316667 2.074152 0.000000 4 H 2.094525 2.422036 1.074113 0.000000 5 H 2.091167 3.040760 1.071739 1.820734 0.000000 6 C 1.506051 2.207944 2.485422 3.471777 2.733514 7 H 2.146517 2.428712 3.334427 4.225916 3.713949 8 H 2.142505 3.041635 2.694022 3.754440 2.553655 9 C 2.942880 3.691222 3.062427 3.867815 2.865914 10 H 3.691265 4.569670 3.645646 4.498320 3.139531 11 C 3.062338 3.645519 2.852045 3.327433 2.814115 12 H 3.867727 4.498195 3.327420 3.626882 3.071063 13 H 2.865767 3.139336 2.814053 3.071014 3.153946 14 C 2.520283 3.080183 3.263804 4.172094 3.377199 15 H 3.448454 4.008473 4.215011 5.181047 4.189867 16 H 2.762574 2.950064 3.650967 4.386344 4.016151 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753507 0.000000 9 C 2.520266 3.448443 2.762550 0.000000 10 H 3.080207 4.008493 2.950093 1.075987 0.000000 11 C 3.263727 4.214948 3.650877 1.316667 2.074154 12 H 4.172022 5.180986 4.386254 2.094526 2.422041 13 H 3.377091 4.189775 4.016032 2.091166 3.040760 14 C 1.572210 2.178723 2.175921 1.506050 2.207948 15 H 2.178723 2.482119 2.482963 2.146521 2.428706 16 H 2.175925 2.482969 3.056444 2.142508 3.041628 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071738 1.820733 0.000000 14 C 2.485413 3.471770 2.733499 0.000000 15 H 3.334439 4.225929 3.713962 1.084163 0.000000 16 H 2.694038 3.754454 2.553680 1.083712 1.753507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361694 3.4716015 2.2625150 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7624025603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680102337 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002883866 -0.000536242 -0.000159645 2 1 0.000256146 -0.000268751 -0.000048585 3 6 0.010393744 -0.000746265 -0.000713914 4 1 0.001355337 -0.000386750 -0.000169750 5 1 0.000849506 0.000160137 -0.000013288 6 6 -0.000712342 0.001438778 -0.000949371 7 1 -0.000071536 0.000040865 -0.000281942 8 1 -0.000166595 0.000275418 -0.000078300 9 6 -0.002884282 -0.000526949 0.000159546 10 1 -0.000256710 -0.000267976 0.000048513 11 6 -0.010397936 -0.000715551 0.000714178 12 1 -0.001356708 -0.000382925 0.000169738 13 1 -0.000849307 0.000162766 0.000013336 14 6 0.000717645 0.001437651 0.000949232 15 1 0.000071673 0.000040751 0.000281953 16 1 0.000167496 0.000275041 0.000078300 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397936 RMS 0.002276001 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 = 0.006255889 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02711 # 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 1.450592 0.020293 0.288956 2 1 0 1.916382 -0.064126 1.255276 3 6 0 1.418895 1.185161 -0.323714 4 1 0 1.857377 2.066434 0.106028 5 1 0 0.951208 1.308838 -1.280321 6 6 0 0.749253 -1.208485 -0.228832 7 1 0 1.226471 -2.108378 0.142849 8 1 0 0.781945 -1.236507 -1.311752 9 6 0 -1.450557 0.024383 -0.288941 10 1 0 -1.916640 -0.058672 -1.255238 11 6 0 -1.415500 1.189132 0.323772 12 1 0 -1.851489 2.071670 -0.105911 13 1 0 -0.947414 1.311435 1.280359 14 6 0 -0.752680 -1.206400 0.228761 15 1 0 -1.232415 -2.104924 -0.142991 16 1 0 -0.785454 -1.234414 1.311678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.316544 2.073988 0.000000 4 H 2.094189 2.421474 1.074052 0.000000 5 H 2.091019 3.040698 1.071971 1.821279 0.000000 6 C 1.506611 2.207787 2.487361 3.473494 2.735567 7 H 2.145418 2.427434 3.331983 4.222375 3.711947 8 H 2.142172 3.041555 2.691914 3.751809 2.551161 9 C 2.958149 3.705228 3.095540 3.907480 2.898471 10 H 3.705269 4.582005 3.679762 4.540080 3.177305 11 C 3.095461 3.679646 2.907413 3.395408 2.861599 12 H 3.907404 4.539968 3.395401 3.714921 3.133091 13 H 2.898337 3.177125 2.861540 3.133038 3.187766 14 C 2.522460 3.079353 3.277275 4.187947 3.392194 15 H 3.449877 4.004364 4.229275 5.197023 4.208978 16 H 2.760463 2.944940 3.658963 4.397016 4.025244 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753176 0.000000 9 C 2.522447 3.449868 2.760444 0.000000 10 H 3.079377 4.004384 2.944970 1.076040 0.000000 11 C 3.277208 4.229222 3.658884 1.316544 2.073989 12 H 4.187885 5.196972 4.396938 2.094190 2.421477 13 H 3.392099 4.208899 4.025137 2.091019 3.040698 14 C 1.570095 2.176691 2.174663 1.506610 2.207790 15 H 2.176691 2.475447 2.485517 2.145422 2.427427 16 H 2.174666 2.485522 3.055999 2.142175 3.041547 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071971 1.821278 0.000000 14 C 2.487354 3.473489 2.735557 0.000000 15 H 3.331995 4.222388 3.711962 1.084293 0.000000 16 H 2.691931 3.751824 2.551188 1.083775 1.753176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537869 3.4040992 2.2386177 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2306588325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681616526 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 2.08D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-15 1.05D-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 0.002616905 -0.000520500 -0.000201913 2 1 0.000198518 -0.000244341 -0.000035133 3 6 0.009096860 -0.000737538 -0.000483286 4 1 0.001147621 -0.000347158 -0.000110678 5 1 0.000786019 0.000135519 -0.000016890 6 6 -0.000616315 0.001380406 -0.001037143 7 1 -0.000067073 0.000040728 -0.000292649 8 1 -0.000170591 0.000273000 -0.000080500 9 6 -0.002617518 -0.000512158 0.000201768 10 1 -0.000199059 -0.000243737 0.000035074 11 6 -0.009100591 -0.000710843 0.000483501 12 1 -0.001148820 -0.000343929 0.000110681 13 1 -0.000785840 0.000137905 0.000016930 14 6 0.000621213 0.001379425 0.001037058 15 1 0.000067202 0.000040608 0.000292678 16 1 0.000171468 0.000272614 0.000080502 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100591 RMS 0.002004722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006312725 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34144 # 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 1.458585 0.018276 0.288402 2 1 0 1.923299 -0.073157 1.254664 3 6 0 1.446693 1.182913 -0.325218 4 1 0 1.900079 2.056807 0.103980 5 1 0 0.979872 1.313612 -1.281569 6 6 0 0.747276 -1.204075 -0.232325 7 1 0 1.224240 -2.107454 0.131510 8 1 0 0.775259 -1.225971 -1.315579 9 6 0 -1.458554 0.022390 -0.288388 10 1 0 -1.923578 -0.067682 -1.254628 11 6 0 -1.443310 1.186965 0.325277 12 1 0 -1.894226 2.062164 -0.103862 13 1 0 -0.976072 1.316295 1.281609 14 6 0 -0.750688 -1.201993 0.232254 15 1 0 -1.230182 -2.104004 -0.131651 16 1 0 -0.778735 -1.223893 1.315506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073860 0.000000 4 H 2.093929 2.421025 1.073993 0.000000 5 H 2.090902 3.040668 1.072199 1.821775 0.000000 6 C 1.507070 2.207520 2.489081 3.474968 2.737473 7 H 2.144356 2.426628 3.329354 4.218837 3.709475 8 H 2.141924 3.041895 2.689676 3.749266 2.548039 9 C 2.973618 3.718477 3.128678 3.946291 2.932505 10 H 3.718516 4.592934 3.713020 4.580352 3.215389 11 C 3.128608 3.712914 2.962310 3.461769 2.910293 12 H 3.946226 4.580251 3.461766 3.799997 3.194960 13 H 2.932383 3.215223 2.910236 3.194904 3.224222 14 C 2.524499 3.077304 3.290446 4.202713 3.408045 15 H 3.451085 3.998831 4.243460 5.212140 4.229273 16 H 2.757450 2.937496 3.665682 4.405319 4.034406 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752901 0.000000 9 C 2.524489 3.451078 2.757435 0.000000 10 H 3.077329 3.998851 2.937528 1.076095 0.000000 11 C 3.290389 4.243415 3.665612 1.316454 2.073860 12 H 4.202661 5.212097 4.405252 2.093929 2.421027 13 H 3.407960 4.229204 4.034311 2.090902 3.040668 14 C 1.568354 2.174937 2.173678 1.507069 2.207522 15 H 2.174937 2.468492 2.488859 2.144358 2.426620 16 H 2.173680 2.488863 3.055734 2.141927 3.041887 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072199 1.821774 0.000000 14 C 2.489076 3.474965 2.737467 0.000000 15 H 3.329366 4.218849 3.709491 1.084419 0.000000 16 H 2.689693 3.749280 2.548068 1.083836 1.752901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729618 3.3383607 2.2152632 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7159805675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682948977 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.02D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-15 1.05D-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 0.002313425 -0.000492449 -0.000232859 2 1 0.000144061 -0.000220042 -0.000024487 3 6 0.007952790 -0.000720774 -0.000305330 4 1 0.000971656 -0.000310833 -0.000063260 5 1 0.000725114 0.000113842 -0.000018202 6 6 -0.000553222 0.001302670 -0.001099336 7 1 -0.000062924 0.000042285 -0.000299538 8 1 -0.000173130 0.000268121 -0.000078800 9 6 -0.002314138 -0.000485144 0.000232687 10 1 -0.000144561 -0.000219597 0.000024434 11 6 -0.007956112 -0.000697593 0.000305505 12 1 -0.000972699 -0.000308104 0.000063267 13 1 -0.000724961 0.000116006 0.000018238 14 6 0.000557675 0.001301729 0.001099301 15 1 0.000063053 0.000042161 0.000299576 16 1 0.000173973 0.000267722 0.000078803 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956112 RMS 0.001762888 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 = 0.006525191 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65576 # 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 1.466523 0.016099 0.287690 2 1 0 1.928878 -0.082424 1.254453 3 6 0 1.474313 1.180476 -0.326343 4 1 0 1.941270 2.046927 0.103256 5 1 0 1.009861 1.318243 -1.283103 6 6 0 0.745224 -1.199362 -0.236466 7 1 0 1.221996 -2.106507 0.118506 8 1 0 0.767574 -1.214298 -1.320026 9 6 0 -1.466496 0.020239 -0.287677 10 1 0 -1.929178 -0.076931 -1.254420 11 6 0 -1.470941 1.184608 0.326402 12 1 0 -1.935452 2.052402 -0.103139 13 1 0 -1.006053 1.321015 1.283145 14 6 0 -0.748620 -1.197284 0.236394 15 1 0 -1.227935 -2.103061 -0.118646 16 1 0 -0.771014 -1.212239 1.319954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073755 0.000000 4 H 2.093719 2.420649 1.073937 0.000000 5 H 2.090815 3.040666 1.072420 1.822223 0.000000 6 C 1.507434 2.207130 2.490637 3.476252 2.739309 7 H 2.143332 2.426308 3.326531 4.215282 3.706537 8 H 2.141766 3.042648 2.687346 3.746850 2.544372 9 C 2.988924 3.730585 3.161645 3.984114 2.967832 10 H 3.730622 4.602072 3.745150 4.618920 3.253503 11 C 3.161583 3.745052 3.016722 3.526552 2.960193 12 H 3.984057 4.618829 3.526553 3.882216 3.256712 13 H 2.967721 3.253350 2.960138 3.256654 3.263364 14 C 2.526220 3.073817 3.303308 4.216413 3.424762 15 H 3.451964 3.991722 4.257569 5.226423 4.250765 16 H 2.753353 2.927488 3.671085 4.411235 4.043606 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752687 0.000000 9 C 2.526213 3.451959 2.753342 0.000000 10 H 3.073842 3.991742 2.927521 1.076154 0.000000 11 C 3.303259 4.257531 3.671025 1.316385 2.073755 12 H 4.216369 5.226388 4.411178 2.093719 2.420650 13 H 3.424688 4.250705 4.043522 2.090815 3.040666 14 C 1.566898 2.173456 2.172919 1.507434 2.207132 15 H 2.173456 2.461385 2.493044 2.143335 2.426299 16 H 2.172921 2.493047 3.055609 2.141768 3.042641 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072420 1.822222 0.000000 14 C 2.490634 3.476249 2.739305 0.000000 15 H 3.326543 4.215292 3.706554 1.084541 0.000000 16 H 2.687363 3.746863 2.544400 1.083894 1.752686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935541 3.2747046 2.1925844 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2217222252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684121134 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 1.96D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002003320 -0.000453789 -0.000255015 2 1 0.000094922 -0.000195795 -0.000016965 3 6 0.006945168 -0.000699571 -0.000171973 4 1 0.000822718 -0.000278085 -0.000026484 5 1 0.000667318 0.000094269 -0.000017420 6 6 -0.000508282 0.001212610 -0.001132693 7 1 -0.000059536 0.000045364 -0.000301400 8 1 -0.000172949 0.000260260 -0.000073032 9 6 -0.002004058 -0.000447517 0.000254832 10 1 -0.000095369 -0.000195492 0.000016916 11 6 -0.006948137 -0.000679459 0.000172112 12 1 -0.000823624 -0.000275774 0.000026489 13 1 -0.000667194 0.000096230 0.000017454 14 6 0.000512283 0.001211662 0.001132703 15 1 0.000059669 0.000045237 0.000301441 16 1 0.000173750 0.000259850 0.000073035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948137 RMS 0.001548027 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 = 0.006988095 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97009 # 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 1.474263 0.013794 0.286822 2 1 0 1.932957 -0.091834 1.254647 3 6 0 1.501739 1.177851 -0.327133 4 1 0 1.981026 2.036812 0.103797 5 1 0 1.041125 1.322699 -1.284939 6 6 0 0.743057 -1.194380 -0.241234 7 1 0 1.219750 -2.105503 0.103877 8 1 0 0.758896 -1.201527 -1.325043 9 6 0 -1.474239 0.017957 -0.286809 10 1 0 -1.933278 -0.086329 -1.254616 11 6 0 -1.498378 1.182062 0.327193 12 1 0 -1.975243 2.042400 -0.103680 13 1 0 -1.037311 1.325563 1.284984 14 6 0 -0.746436 -1.192306 0.241163 15 1 0 -1.225685 -2.102062 -0.104015 16 1 0 -0.762297 -1.199488 1.324972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073662 0.000000 4 H 2.093540 2.420310 1.073886 0.000000 5 H 2.090759 3.040685 1.072632 1.822624 0.000000 6 C 1.507710 2.206610 2.492078 3.477387 2.741141 7 H 2.142350 2.426478 3.323507 4.211688 3.703145 8 H 2.141696 3.043787 2.684973 3.744600 2.540272 9 C 3.003786 3.741273 3.194280 4.020847 3.004276 10 H 3.741308 4.609143 3.775939 4.655619 3.291406 11 C 3.194224 3.775849 3.070644 3.589812 3.011282 12 H 4.020798 4.655537 3.589816 3.961709 3.318406 13 H 3.004175 3.291265 3.011231 3.318348 3.305209 14 C 2.527502 3.068768 3.315855 4.229081 3.442327 15 H 3.452436 3.982963 4.271586 5.239891 4.273406 16 H 2.748092 2.914831 3.675194 4.414831 4.052826 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083949 1.752532 0.000000 9 C 2.527497 3.452433 2.748084 0.000000 10 H 3.068793 3.982983 2.914864 1.076217 0.000000 11 C 3.315813 4.271554 3.675142 1.316329 2.073662 12 H 4.229044 5.239862 4.414783 2.093540 2.420310 13 H 3.442261 4.273353 4.052751 2.090759 3.040685 14 C 1.565663 2.172248 2.172352 1.507710 2.206612 15 H 2.172248 2.454258 2.498087 2.142352 2.426469 16 H 2.172353 2.498088 3.055587 2.141698 3.043780 11 12 13 14 15 11 C 0.000000 12 H 1.073886 0.000000 13 H 1.072631 1.822623 0.000000 14 C 2.492076 3.477385 2.741138 0.000000 15 H 3.323518 4.211698 3.703162 1.084657 0.000000 16 H 2.684988 3.744612 2.540299 1.083949 1.752532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154574 3.2133140 2.1706663 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7500144829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685151975 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= 4.92D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707718 -0.000406271 -0.000269258 2 1 0.000052826 -0.000171679 -0.000012733 3 6 0.006058494 -0.000676407 -0.000076742 4 1 0.000696781 -0.000248993 0.000000419 5 1 0.000612364 0.000076173 -0.000014643 6 6 -0.000471900 0.001115891 -0.001134421 7 1 -0.000057180 0.000049632 -0.000297282 8 1 -0.000169206 0.000249076 -0.000063421 9 6 -0.001708422 -0.000400966 0.000269073 10 1 -0.000053215 -0.000171497 0.000012688 11 6 -0.006061163 -0.000658968 0.000076852 12 1 -0.000697568 -0.000247032 -0.000000419 13 1 -0.000612271 0.000077948 0.000014675 14 6 0.000475463 0.001114927 0.001134467 15 1 0.000057323 0.000049501 0.000297322 16 1 0.000169957 0.000248665 0.000063424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061163 RMS 0.001357565 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 = 0.007812648 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28441 # 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 1.481707 0.011398 0.285801 2 1 0 1.935479 -0.101279 1.255224 3 6 0 1.528963 1.175030 -0.327646 4 1 0 2.019453 2.026473 0.105477 5 1 0 1.073589 1.326925 -1.287088 6 6 0 0.740756 -1.189162 -0.246570 7 1 0 1.217492 -2.104401 0.087768 8 1 0 0.749308 -1.187753 -1.330535 9 6 0 -1.481689 0.015584 -0.285790 10 1 0 -1.935822 -0.095765 -1.255197 11 6 0 -1.525613 1.179320 0.327707 12 1 0 -2.013703 2.032170 -0.105360 13 1 0 -1.069769 1.329883 1.287135 14 6 0 -0.744118 -1.187093 0.246499 15 1 0 -1.223424 -2.100965 -0.087904 16 1 0 -0.752668 -1.185738 1.330465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316278 2.073571 0.000000 4 H 2.093374 2.419979 1.073840 0.000000 5 H 2.090730 3.040719 1.072831 1.822982 0.000000 6 C 1.507904 2.205955 2.493441 3.478407 2.743019 7 H 2.141409 2.427129 3.320278 4.208037 3.699316 8 H 2.141709 3.045255 2.682609 3.742546 2.535873 9 C 3.018021 3.750389 3.226467 4.056447 3.041654 10 H 3.750422 4.614024 3.805260 4.690365 3.328907 11 C 3.226418 3.805178 3.124091 3.651650 3.063528 12 H 4.056405 4.690291 3.651655 4.038667 3.380122 13 H 3.041563 3.328777 3.063480 3.380066 3.349720 14 C 2.528285 3.062150 3.328088 4.240781 3.460671 15 H 3.452459 3.972582 4.285470 5.252561 4.297063 16 H 2.741694 2.899628 3.678096 4.416282 4.062053 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752434 0.000000 9 C 2.528282 3.452457 2.741689 0.000000 10 H 3.062175 3.972601 2.899661 1.076283 0.000000 11 C 3.328052 4.285443 3.678052 1.316279 2.073571 12 H 4.240750 5.252536 4.416241 2.093374 2.419979 13 H 3.460613 4.297017 4.061986 2.090731 3.040719 14 C 1.564600 2.171304 2.171948 1.507904 2.205957 15 H 2.171304 2.447232 2.503949 2.141411 2.427120 16 H 2.171949 2.503950 3.055627 2.141711 3.045249 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822981 0.000000 14 C 2.493440 3.478406 2.743017 0.000000 15 H 3.320289 4.208046 3.699333 1.084768 0.000000 16 H 2.682623 3.742557 2.535898 1.084000 1.752434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386094 3.1542343 2.1495400 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3016734067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686057926 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001440170 -0.000351607 -0.000275761 2 1 0.000018874 -0.000147834 -0.000011600 3 6 0.005278074 -0.000652655 -0.000014170 4 1 0.000590342 -0.000223415 0.000018247 5 1 0.000559655 0.000059167 -0.000010159 6 6 -0.000437624 0.001016667 -0.001103315 7 1 -0.000055802 0.000054537 -0.000286611 8 1 -0.000161457 0.000234436 -0.000050702 9 6 -0.001440798 -0.000347162 0.000275583 10 1 -0.000019203 -0.000147750 0.000011560 11 6 -0.005280494 -0.000637544 0.000014255 12 1 -0.000591030 -0.000221749 -0.000018251 13 1 -0.000559595 0.000060770 0.000010187 14 6 0.000440778 0.001015702 0.001103385 15 1 0.000055957 0.000054402 0.000286649 16 1 0.000162152 0.000234035 0.000050705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280494 RMS 0.001188716 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009082762 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59875 # 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 1.488814 0.008958 0.284641 2 1 0 1.936498 -0.110630 1.256141 3 6 0 1.555997 1.171999 -0.327959 4 1 0 2.056697 2.015913 0.108105 5 1 0 1.107149 1.330842 -1.289557 6 6 0 0.738323 -1.183735 -0.252371 7 1 0 1.215198 -2.103154 0.070438 8 1 0 0.738965 -1.173127 -1.336366 9 6 0 -1.488801 0.013165 -0.284631 10 1 0 -1.936862 -0.105111 -1.256117 11 6 0 -1.552658 1.176367 0.328020 12 1 0 -2.050980 2.021716 -0.107988 13 1 0 -1.103324 1.333896 1.289606 14 6 0 -0.741670 -1.181672 0.252301 15 1 0 -1.221128 -2.099724 -0.070572 16 1 0 -0.742282 -1.171138 1.336296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316228 2.073473 0.000000 4 H 2.093209 2.419632 1.073798 0.000000 5 H 2.090728 3.040763 1.073017 1.823299 0.000000 6 C 1.508024 2.205173 2.494752 3.479339 2.744975 7 H 2.140507 2.428234 3.316850 4.204314 3.695077 8 H 2.141790 3.046979 2.680307 3.740707 2.531326 9 C 3.031547 3.757922 3.258154 4.090941 3.079790 10 H 3.757952 4.616751 3.833087 4.723173 3.365871 11 C 3.258110 3.833012 3.177116 3.712229 3.116888 12 H 4.090904 4.723106 3.712235 4.113362 3.441975 13 H 3.079707 3.365752 3.116843 3.441922 3.396805 14 C 2.528578 3.054081 3.340021 4.251612 3.479682 15 H 3.452029 3.960715 4.299168 5.264459 4.321526 16 H 2.734300 2.882180 3.679962 4.415884 4.071290 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752383 0.000000 9 C 2.528576 3.452027 2.734296 0.000000 10 H 3.054104 3.960733 2.882212 1.076352 0.000000 11 C 3.339990 4.299144 3.679924 1.316229 2.073473 12 H 4.251586 5.264438 4.415850 2.093209 2.419631 13 H 3.479630 4.321485 4.071231 2.090729 3.040763 14 C 1.563674 2.170607 2.171685 1.508024 2.205174 15 H 2.170607 2.440405 2.510534 2.140508 2.428225 16 H 2.171685 2.510534 3.055687 2.141791 3.046973 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823299 0.000000 14 C 2.494752 3.479339 2.744974 0.000000 15 H 3.316861 4.204322 3.695093 1.084872 0.000000 16 H 2.680319 3.740717 2.531349 1.084047 1.752383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7629966 3.0973740 2.1291780 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8760788089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686852840 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207617 -0.000291412 -0.000274599 2 1 -0.000006631 -0.000124412 -0.000012939 3 6 0.004589981 -0.000628918 0.000020678 4 1 0.000500227 -0.000200960 0.000028032 5 1 0.000508662 0.000043037 -0.000004566 6 6 -0.000401240 0.000917794 -0.001040495 7 1 -0.000055042 0.000059320 -0.000269299 8 1 -0.000149691 0.000216449 -0.000036087 9 6 -0.001208136 -0.000287705 0.000274434 10 1 0.000006362 -0.000124401 0.000012906 11 6 -0.004592195 -0.000615836 -0.000020614 12 1 -0.000500832 -0.000199545 -0.000028040 13 1 -0.000508635 0.000044480 0.000004588 14 6 0.000404021 0.000916856 0.001040580 15 1 0.000055209 0.000059181 0.000269333 16 1 0.000150324 0.000216071 0.000036089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592195 RMS 0.001038585 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 = 0.010821945 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91309 # 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 1.495587 0.006528 0.283363 2 1 0 1.936156 -0.119741 1.257345 3 6 0 1.582874 1.168739 -0.328166 4 1 0 2.092946 2.005129 0.111425 5 1 0 1.141691 1.334345 -1.292357 6 6 0 0.735784 -1.178124 -0.258497 7 1 0 1.212834 -2.101714 0.052243 8 1 0 0.728095 -1.157851 -1.342368 9 6 0 -1.495578 0.010756 -0.283354 10 1 0 -1.936541 -0.114222 -1.257324 11 6 0 -1.579547 1.173183 0.328228 12 1 0 -2.087262 2.011035 -0.111308 13 1 0 -1.137862 1.337497 1.292410 14 6 0 -0.739113 -1.176067 0.258427 15 1 0 -1.218760 -2.098290 -0.052375 16 1 0 -0.731368 -1.155890 1.342300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076422 0.000000 3 C 1.316176 2.073362 0.000000 4 H 2.093038 2.419253 1.073761 0.000000 5 H 2.090750 3.040809 1.073188 1.823579 0.000000 6 C 1.508083 2.204279 2.496033 3.480205 2.747022 7 H 2.139638 2.429749 3.313231 4.200507 3.690463 8 H 2.141921 3.048867 2.678110 3.739087 2.526777 9 C 3.044381 3.763985 3.289346 4.124425 3.118520 10 H 3.764013 4.617507 3.859482 4.754144 3.402218 11 C 3.289307 3.859414 3.229826 3.771782 3.171341 12 H 4.124393 4.754083 3.771788 4.186142 3.504130 13 H 3.118446 3.402111 3.171300 3.504080 3.446359 14 C 2.528446 3.044787 3.351690 4.261711 3.499218 15 H 3.451182 3.947597 4.312620 5.275630 4.346524 16 H 2.726149 2.862954 3.681041 4.414050 4.080568 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752367 0.000000 9 C 2.528444 3.451182 2.726147 0.000000 10 H 3.044809 3.947614 2.862985 1.076422 0.000000 11 C 3.351663 4.312599 3.681008 1.316176 2.073362 12 H 4.261688 5.275613 4.414021 2.093038 2.419253 13 H 3.499173 4.346488 4.080516 2.090750 3.040809 14 C 1.562862 2.170123 2.171538 1.508083 2.204280 15 H 2.170123 2.433847 2.517688 2.139639 2.429740 16 H 2.171538 2.517688 3.055729 2.141922 3.048862 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823578 0.000000 14 C 2.496032 3.480205 2.747022 0.000000 15 H 3.313241 4.200514 3.690478 1.084968 0.000000 16 H 2.678120 3.739095 2.526797 1.084088 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886520 3.0425206 2.1094973 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4712104705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687548165 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011263 -0.000227282 -0.000266000 2 1 -0.000024108 -0.000101554 -0.000015838 3 6 0.003981136 -0.000605342 0.000032511 4 1 0.000423685 -0.000181059 0.000031059 5 1 0.000458976 0.000027698 0.000001356 6 6 -0.000360601 0.000821081 -0.000949553 7 1 -0.000054306 0.000063165 -0.000245849 8 1 -0.000134328 0.000195547 -0.000021086 9 6 -0.001011652 -0.000224189 0.000265854 10 1 0.000023896 -0.000101594 0.000015813 11 6 -0.003983180 -0.000594038 -0.000032465 12 1 -0.000424221 -0.000179857 -0.000031069 13 1 -0.000458981 0.000028991 -0.000001341 14 6 0.000363045 0.000820203 0.000949643 15 1 0.000054484 0.000063024 0.000245879 16 1 0.000134894 0.000195204 0.000021088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983180 RMS 0.000904367 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 = 0.012983834 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22744 # 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 1.502064 0.004170 0.281998 2 1 0 1.934652 -0.128445 1.258788 3 6 0 1.609651 1.165218 -0.328384 4 1 0 2.128415 1.994116 0.115128 5 1 0 1.177112 1.337300 -1.295526 6 6 0 0.733180 -1.172348 -0.264777 7 1 0 1.210368 -2.100032 0.033619 8 1 0 0.716981 -1.142165 -1.348359 9 6 0 -1.502061 0.008417 -0.281990 10 1 0 -1.935055 -0.122928 -1.258772 11 6 0 -1.606336 1.169739 0.328446 12 1 0 -2.122764 2.000123 -0.115012 13 1 0 -1.173279 1.340552 1.295581 14 6 0 -0.736492 -1.170298 0.264708 15 1 0 -1.216289 -2.096615 -0.033749 16 1 0 -0.720209 -1.140232 1.348292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073236 0.000000 4 H 2.092856 2.418836 1.073727 0.000000 5 H 2.090792 3.040854 1.073343 1.823823 0.000000 6 C 1.508092 2.203298 2.497292 3.481021 2.749155 7 H 2.138795 2.431622 3.309431 4.196606 3.685510 8 H 2.142080 3.050831 2.676047 3.737673 2.522351 9 C 3.056610 3.768783 3.320104 4.157049 3.157713 10 H 3.768808 4.616576 3.884570 4.783437 3.437907 11 C 3.320069 3.884509 3.282380 3.830596 3.226909 12 H 4.157021 4.783383 3.830602 4.257408 3.566809 13 H 3.157646 3.437811 3.226872 3.566763 3.498312 14 C 2.528005 3.034578 3.363150 4.271251 3.519127 15 H 3.449991 3.933545 4.325772 5.286142 4.371753 16 H 2.717560 2.842535 3.681656 4.411291 4.089959 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.528004 3.449991 2.717559 0.000000 10 H 3.034598 3.933561 2.842564 1.076493 0.000000 11 C 3.363127 4.325754 3.681627 1.316121 2.073235 12 H 4.271231 5.286126 4.411266 2.092856 2.418836 13 H 3.519087 4.371721 4.089913 2.090792 3.040854 14 C 1.562144 2.169809 2.171488 1.508093 2.203299 15 H 2.169809 2.427595 2.525215 2.138796 2.431614 16 H 2.171488 2.525214 3.055724 2.142081 3.050826 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823822 0.000000 14 C 2.497292 3.481021 2.749155 0.000000 15 H 3.309440 4.196613 3.685524 1.085056 0.000000 16 H 2.676056 3.737680 2.522369 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): 4.8156490 2.9893753 2.0903730 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0839314771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688153341 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.66D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848019 -0.000160701 -0.000250579 2 1 -0.000034728 -0.000079375 -0.000019278 3 6 0.003439653 -0.000581968 0.000026002 4 1 0.000358220 -0.000163037 0.000028855 5 1 0.000410585 0.000013100 0.000006796 6 6 -0.000315223 0.000727631 -0.000836507 7 1 -0.000052951 0.000065306 -0.000217354 8 1 -0.000116203 0.000172447 -0.000007244 9 6 -0.000848263 -0.000158112 0.000250455 10 1 0.000034572 -0.000079447 0.000019261 11 6 -0.003441555 -0.000572231 -0.000025972 12 1 -0.000358697 -0.000162019 -0.000028866 13 1 -0.000410621 0.000014250 -0.000006789 14 6 0.000317361 0.000726843 0.000836595 15 1 0.000053134 0.000065166 0.000217379 16 1 0.000116699 0.000172147 0.000007245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441555 RMS 0.000783630 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 = 0.015493193 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54180 # 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 1.508300 0.001957 0.280592 2 1 0 1.932179 -0.136540 1.260455 3 6 0 1.636402 1.161402 -0.328752 4 1 0 2.163319 1.982877 0.118868 5 1 0 1.213342 1.339532 -1.299141 6 6 0 0.730569 -1.166428 -0.271025 7 1 0 1.207778 -2.098067 0.015054 8 1 0 0.705944 -1.126334 -1.354155 9 6 0 -1.508301 0.006223 -0.280585 10 1 0 -1.932600 -0.131028 -1.260442 11 6 0 -1.633100 1.165999 0.328815 12 1 0 -2.157701 1.988983 -0.118753 13 1 0 -1.209509 1.342887 1.299199 14 6 0 -0.733864 -1.164384 0.270956 15 1 0 -1.213694 -2.094657 -0.015182 16 1 0 -0.709126 -1.124430 1.354089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073093 0.000000 4 H 2.092665 2.418382 1.073697 0.000000 5 H 2.090852 3.040896 1.073482 1.824033 0.000000 6 C 1.508068 2.202264 2.498531 3.481797 2.751350 7 H 2.137972 2.433798 3.305459 4.192605 3.680248 8 H 2.142244 3.052791 2.674124 3.736432 2.518129 9 C 3.068357 3.772544 3.350510 4.188976 3.197266 10 H 3.772567 4.614268 3.908478 4.811200 3.472895 11 C 3.350479 3.908424 3.334976 3.888980 3.283685 12 H 4.188951 4.811152 3.888986 4.327553 3.630294 13 H 3.197208 3.472810 3.283652 3.630253 3.552688 14 C 2.527398 3.023799 3.374477 4.280426 3.539267 15 H 3.448554 3.918928 4.338583 5.296081 4.396898 16 H 2.708896 2.821558 3.682185 4.408182 4.099588 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084152 1.752380 0.000000 9 C 2.527398 3.448554 2.708896 0.000000 10 H 3.023817 3.918942 2.821583 1.076563 0.000000 11 C 3.374456 4.338567 3.682160 1.316064 2.073093 12 H 4.280410 5.296067 4.408160 2.092665 2.418382 13 H 3.539232 4.396870 4.099548 2.090853 3.040896 14 C 1.561509 2.169614 2.171516 1.508068 2.202265 15 H 2.169614 2.421663 2.532886 2.137973 2.433791 16 H 2.171516 2.532885 3.055652 2.142245 3.052787 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073482 1.824033 0.000000 14 C 2.498531 3.481797 2.751350 0.000000 15 H 3.305467 4.192612 3.680261 1.085136 0.000000 16 H 2.674131 3.736438 2.518143 1.084152 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): 4.8440857 2.9376062 2.0716625 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7105121708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688676353 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.59D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-15 9.32D-09. 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 0.000711917 -0.000092991 -0.000229390 2 1 -0.000040207 -0.000057947 -0.000022439 3 6 0.002955280 -0.000558972 0.000005839 4 1 0.000301717 -0.000146215 0.000023079 5 1 0.000363856 -0.000000825 0.000011194 6 6 -0.000266119 0.000638059 -0.000709138 7 1 -0.000050406 0.000065184 -0.000185401 8 1 -0.000096458 0.000148083 0.000004121 9 6 -0.000712006 -0.000090817 0.000229290 10 1 0.000040103 -0.000058036 0.000022431 11 6 -0.002957061 -0.000550627 -0.000005822 12 1 -0.000302142 -0.000145356 -0.000023090 13 1 -0.000363922 0.000000190 -0.000011194 14 6 0.000267979 0.000637384 0.000709218 15 1 0.000050590 0.000065050 0.000185423 16 1 0.000096882 0.000147834 -0.000004120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957061 RMS 0.000674508 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 = 0.018289246 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85615 # 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 1.514336 -0.000026 0.279202 2 1 0 1.928865 -0.143772 1.262378 3 6 0 1.663207 1.157243 -0.329433 4 1 0 2.197835 1.971428 0.122273 5 1 0 1.250373 1.340814 -1.303345 6 6 0 0.728022 -1.160385 -0.277043 7 1 0 1.205068 -2.095786 -0.002933 8 1 0 0.695328 -1.110640 -1.359581 9 6 0 -1.514341 0.004258 -0.279196 10 1 0 -1.929301 -0.138268 -1.262368 11 6 0 -1.659918 1.161916 0.329496 12 1 0 -2.192251 1.977633 -0.122159 13 1 0 -1.246541 1.344272 1.303405 14 6 0 -0.731299 -1.158348 0.276975 15 1 0 -1.210978 -2.092383 0.002806 16 1 0 -0.698465 -1.108764 1.359516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.316005 2.072939 0.000000 4 H 2.092469 2.417903 1.073669 0.000000 5 H 2.090928 3.040934 1.073608 1.824211 0.000000 6 C 1.508023 2.201214 2.499743 3.482537 2.753570 7 H 2.137161 2.436237 3.301316 4.188495 3.674689 8 H 2.142393 3.054688 2.672318 3.735313 2.514133 9 C 3.079726 3.775451 3.380637 4.220331 3.237114 10 H 3.775471 4.610836 3.931262 4.837489 3.507091 11 C 3.380610 3.931215 3.387827 3.947216 3.341851 12 H 4.220309 4.837447 3.947221 4.396890 3.694914 13 H 3.237062 3.507016 3.341822 3.694879 3.609673 14 C 2.526775 3.012782 3.385757 4.289436 3.559529 15 H 3.446983 3.904129 4.351022 5.305549 4.421665 16 H 2.700531 2.800626 3.683047 4.405328 4.109651 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526775 3.446983 2.700531 0.000000 10 H 3.012798 3.904141 2.800649 1.076630 0.000000 11 C 3.385739 4.351008 3.683026 1.316005 2.072939 12 H 4.289422 5.305537 4.405310 2.092469 2.417903 13 H 3.559498 4.421641 4.109617 2.090928 3.040934 14 C 1.560948 2.169483 2.171602 1.508023 2.201215 15 H 2.169483 2.416055 2.540457 2.137162 2.436231 16 H 2.171602 2.540456 3.055512 2.142394 3.054685 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824211 0.000000 14 C 2.499743 3.482536 2.753569 0.000000 15 H 3.301323 4.188501 3.674701 1.085211 0.000000 16 H 2.672325 3.735318 2.514145 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): 4.8740627 2.8869094 2.0532351 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3473125370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689124345 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595920 -0.000025222 -0.000203987 2 1 -0.000042527 -0.000037268 -0.000024970 3 6 0.002519822 -0.000536846 -0.000023250 4 1 0.000252512 -0.000129973 0.000015404 5 1 0.000319488 -0.000014179 0.000014437 6 6 -0.000215355 0.000552703 -0.000576085 7 1 -0.000046303 0.000062525 -0.000151867 8 1 -0.000076391 0.000123476 0.000012105 9 6 -0.000595851 -0.000023397 0.000203911 10 1 0.000042473 -0.000037365 0.000024970 11 6 -0.002521497 -0.000529747 0.000023256 12 1 -0.000252889 -0.000129253 -0.000015414 13 1 -0.000319584 -0.000013290 -0.000014445 14 6 0.000216959 0.000552155 0.000576156 15 1 0.000046479 0.000062402 0.000151885 16 1 0.000076743 0.000123279 -0.000012104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521497 RMS 0.000575809 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 = 0.021389466 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17050 # 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 1.520175 -0.001671 0.277899 2 1 0 1.924701 -0.149812 1.264655 3 6 0 1.690129 1.152685 -0.330619 4 1 0 2.232063 1.959817 0.124961 5 1 0 1.288268 1.340846 -1.308361 6 6 0 0.725616 -1.154254 -0.282633 7 1 0 1.202275 -2.093164 -0.019804 8 1 0 0.685486 -1.095386 -1.364482 9 6 0 -1.520184 0.002630 -0.277894 10 1 0 -1.925148 -0.144318 -1.264648 11 6 0 -1.686856 1.157435 0.330682 12 1 0 -2.226512 1.966119 -0.124848 13 1 0 -1.284442 1.344411 1.308425 14 6 0 -0.728876 -1.152223 0.282566 15 1 0 -1.208179 -2.089769 0.019678 16 1 0 -0.688579 -1.093536 1.364418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072781 0.000000 4 H 2.092274 2.417417 1.073642 0.000000 5 H 2.091018 3.040974 1.073721 1.824360 0.000000 6 C 1.507968 2.200184 2.500912 3.483239 2.755761 7 H 2.136359 2.438924 3.296990 4.184265 3.668814 8 H 2.142506 3.056489 2.670582 3.734248 2.510323 9 C 3.090746 3.777556 3.410501 4.251145 3.277207 10 H 3.777573 4.606381 3.952830 4.862181 3.540292 11 C 3.410478 3.952788 3.441129 4.005504 3.401685 12 H 4.251126 4.862144 4.005508 4.465572 3.761030 13 H 3.277163 3.540227 3.401660 3.760999 3.669661 14 C 2.526267 3.001799 3.397085 4.298464 3.579848 15 H 3.445395 3.889516 4.363073 5.314649 4.445791 16 H 2.692822 2.780252 3.684687 4.403336 4.120424 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084192 1.752367 0.000000 9 C 2.526267 3.445395 2.692822 0.000000 10 H 3.001813 3.889527 2.780271 1.076696 0.000000 11 C 3.397070 4.363062 3.684669 1.315948 2.072781 12 H 4.298452 5.314639 4.403321 2.092274 2.417417 13 H 3.579822 4.445770 4.120394 2.091018 3.040974 14 C 1.560450 2.169365 2.171731 1.507968 2.200185 15 H 2.169365 2.410780 2.547678 2.136359 2.438918 16 H 2.171731 2.547677 3.055315 2.142507 3.056486 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824359 0.000000 14 C 2.500911 3.483239 2.755761 0.000000 15 H 3.296997 4.184270 3.668825 1.085280 0.000000 16 H 2.670587 3.734252 2.510333 1.084192 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056528 2.8370701 2.0350026 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9914978280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000014 0.000000 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689504162 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= 4.78D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493701 0.000041951 -0.000176478 2 1 -0.000043592 -0.000017274 -0.000027168 3 6 0.002127402 -0.000516478 -0.000056634 4 1 0.000209446 -0.000113857 0.000007360 5 1 0.000278408 -0.000027153 0.000017122 6 6 -0.000165632 0.000471857 -0.000445682 7 1 -0.000040525 0.000057324 -0.000118631 8 1 -0.000057273 0.000099585 0.000016290 9 6 -0.000493470 0.000043471 0.000176423 10 1 0.000043586 -0.000017375 0.000027175 11 6 -0.002128985 -0.000510499 0.000056630 12 1 -0.000209776 -0.000113260 -0.000007370 13 1 -0.000278532 -0.000026382 -0.000017136 14 6 0.000166998 0.000471438 0.000445743 15 1 0.000040686 0.000057215 0.000118645 16 1 0.000057557 0.000099437 -0.000016290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128985 RMS 0.000487010 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 = 0.000000164 at pt 35 Maximum DWI gradient std dev = 0.024993972 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48483 # 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 1.525754 -0.002849 0.276767 2 1 0 1.919493 -0.154229 1.267456 3 6 0 1.717203 1.147666 -0.332526 4 1 0 2.265984 1.948130 0.126546 5 1 0 1.327175 1.339244 -1.314503 6 6 0 0.723435 -1.148087 -0.287601 7 1 0 1.199482 -2.090189 -0.035004 8 1 0 0.676772 -1.080906 -1.368717 9 6 0 -1.525765 0.001469 -0.276763 10 1 0 -1.919948 -0.148748 -1.267453 11 6 0 -1.713945 1.152492 0.332589 12 1 0 -2.260466 1.954528 -0.126433 13 1 0 -1.323358 1.342918 1.314568 14 6 0 -0.726677 -1.146061 0.287534 15 1 0 -1.205377 -2.086801 0.034880 16 1 0 -0.679824 -1.079078 1.368655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072630 0.000000 4 H 2.092086 2.416950 1.073615 0.000000 5 H 2.091121 3.041022 1.073827 1.824479 0.000000 6 C 1.507912 2.199207 2.502015 3.483897 2.757870 7 H 2.135566 2.441876 3.292455 4.179897 3.662572 8 H 2.142568 3.058185 2.668843 3.733157 2.506609 9 C 3.101320 3.778711 3.440017 4.281297 3.317500 10 H 3.778726 4.600772 3.972864 4.884890 3.572134 11 C 3.439998 3.972829 3.495023 4.063906 3.463553 12 H 4.281281 4.884859 4.063909 4.533518 3.829002 13 H 3.317463 3.572080 3.463532 3.828976 3.733277 14 C 2.525965 2.991019 3.408550 4.307662 3.600218 15 H 3.443900 3.875422 4.374728 5.323479 4.469054 16 H 2.686088 2.760804 3.687567 4.402796 4.132271 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752332 0.000000 9 C 2.525964 3.443900 2.686088 0.000000 10 H 2.991031 3.875431 2.760820 1.076760 0.000000 11 C 3.408537 4.374718 3.687552 1.315894 2.072630 12 H 4.307652 5.323470 4.402783 2.092086 2.416950 13 H 3.600196 4.469036 4.132247 2.091121 3.041023 14 C 1.560003 2.169215 2.171885 1.507912 2.199208 15 H 2.169215 2.405877 2.554290 2.135566 2.441871 16 H 2.171884 2.554290 3.055088 2.142568 3.058183 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824479 0.000000 14 C 2.502015 3.483896 2.757869 0.000000 15 H 3.292460 4.179902 3.662580 1.085348 0.000000 16 H 2.668847 3.733160 2.506616 1.084207 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388633 2.7880164 2.0169466 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6416818597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689822771 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401230 0.000108278 -0.000149276 2 1 -0.000044942 0.000002217 -0.000030188 3 6 0.001774459 -0.000499256 -0.000089959 4 1 0.000171923 -0.000097547 0.000000211 5 1 0.000241604 -0.000040045 0.000020671 6 6 -0.000119631 0.000395931 -0.000324964 7 1 -0.000033239 0.000049827 -0.000087339 8 1 -0.000040162 0.000077205 0.000016773 9 6 -0.000400837 0.000109525 0.000149242 10 1 0.000044984 0.000002110 0.000030202 11 6 -0.001775964 -0.000494283 0.000089948 12 1 -0.000172205 -0.000097058 -0.000000219 13 1 -0.000241758 -0.000039378 -0.000020691 14 6 0.000120777 0.000395633 0.000325015 15 1 0.000033379 0.000049739 0.000087351 16 1 0.000040382 0.000077103 -0.000016774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775964 RMS 0.000408219 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 = 0.029696283 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79912 # 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 1.530927 -0.003396 0.275897 2 1 0 1.912843 -0.156477 1.271014 3 6 0 1.744404 1.142119 -0.335391 4 1 0 2.299426 1.936510 0.126648 5 1 0 1.367298 1.335534 -1.322156 6 6 0 0.721562 -1.141966 -0.291749 7 1 0 1.196815 -2.086860 -0.047950 8 1 0 0.669543 -1.067584 -1.372165 9 6 0 -1.530937 0.000938 -0.275894 10 1 0 -1.913299 -0.151012 -1.271013 11 6 0 -1.741163 1.147021 0.335455 12 1 0 -2.293943 1.943003 -0.126537 13 1 0 -1.363497 1.339320 1.322223 14 6 0 -0.724786 -1.139944 0.291683 15 1 0 -1.202702 -2.083480 0.047828 16 1 0 -0.672557 -1.065776 1.372103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072501 0.000000 4 H 2.091913 2.416529 1.073587 0.000000 5 H 2.091239 3.041092 1.073928 1.824573 0.000000 6 C 1.507858 2.198309 2.503029 3.484498 2.759841 7 H 2.134790 2.445146 3.287670 4.175373 3.655878 8 H 2.142566 3.059788 2.667023 3.731963 2.502867 9 C 3.111190 3.778535 3.468961 4.310472 3.357913 10 H 3.778547 4.593614 3.990785 4.904922 3.602049 11 C 3.468945 3.990756 3.549540 4.122288 3.527852 12 H 4.310458 4.904896 4.122291 4.600346 3.899129 13 H 3.357882 3.602004 3.527835 3.899108 3.801315 14 C 2.525912 2.980501 3.420224 4.317137 3.620675 15 H 3.442599 3.862142 4.385975 5.332113 4.491260 16 H 2.680608 2.742505 3.692158 4.404266 4.145640 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752279 0.000000 9 C 2.525912 3.442599 2.680608 0.000000 10 H 2.980510 3.862150 2.742519 1.076824 0.000000 11 C 3.420214 4.385967 3.692146 1.315846 2.072501 12 H 4.317128 5.332107 4.404256 2.091913 2.416529 13 H 3.620657 4.491245 4.145620 2.091239 3.041092 14 C 1.559590 2.168998 2.172044 1.507858 2.198310 15 H 2.168998 2.401430 2.560024 2.134791 2.445142 16 H 2.172044 2.560023 3.054871 2.142566 3.059787 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073928 1.824573 0.000000 14 C 2.503028 3.484498 2.759840 0.000000 15 H 3.287675 4.175377 3.655885 1.085416 0.000000 16 H 2.667026 3.731965 2.502873 1.084222 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735910 2.7398629 1.9991375 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2983924147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000034 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690087544 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 7.92D-09. 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 0.000317657 0.000173773 -0.000124777 2 1 -0.000047597 0.000021461 -0.000036147 3 6 0.001459500 -0.000486892 -0.000119512 4 1 0.000139812 -0.000080937 -0.000005240 5 1 0.000210023 -0.000053281 0.000027490 6 6 -0.000079579 0.000325602 -0.000218946 7 1 -0.000024897 0.000040524 -0.000059252 8 1 -0.000025764 0.000056943 0.000014159 9 6 -0.000317102 0.000174773 0.000124759 10 1 0.000047688 0.000021345 0.000036168 11 6 -0.001460945 -0.000482816 0.000119494 12 1 -0.000140047 -0.000080540 0.000005233 13 1 -0.000210208 -0.000052703 -0.000027517 14 6 0.000080521 0.000325410 0.000218987 15 1 0.000025011 0.000040459 0.000059261 16 1 0.000025926 0.000056879 -0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460945 RMS 0.000340119 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 = 0.036881542 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11335 # 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 1.535466 -0.003123 0.275377 2 1 0 1.904190 -0.155905 1.275575 3 6 0 1.771615 1.135985 -0.339451 4 1 0 2.332048 1.925161 0.124919 5 1 0 1.408829 1.329183 -1.331723 6 6 0 0.720082 -1.136008 -0.294884 7 1 0 1.194446 -2.083194 -0.058031 8 1 0 0.664146 -1.055875 -1.374712 9 6 0 -1.535474 0.001225 -0.275375 10 1 0 -1.904641 -0.150463 -1.275577 11 6 0 -1.768393 1.140964 0.339515 12 1 0 -2.326597 1.931747 -0.124809 13 1 0 -1.405051 1.333085 1.331792 14 6 0 -0.723289 -1.133990 0.294819 15 1 0 -1.200323 -2.079820 0.057909 16 1 0 -0.667127 -1.054080 1.374651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072406 0.000000 4 H 2.091760 2.416176 1.073557 0.000000 5 H 2.091374 3.041196 1.074031 1.824645 0.000000 6 C 1.507806 2.197512 2.503929 3.485029 2.761626 7 H 2.134046 2.448813 3.282595 4.170674 3.648639 8 H 2.142494 3.061320 2.665052 3.730599 2.498981 9 C 3.119940 3.776431 3.496945 4.338144 3.398274 10 H 3.776441 4.584278 4.005762 4.921294 3.629268 11 C 3.496932 4.005739 3.604535 4.180267 3.594885 12 H 4.338134 4.921273 4.180269 4.665339 3.971541 13 H 3.398250 3.629232 3.594872 3.971524 3.874564 14 C 2.526107 2.970216 3.432146 4.326934 3.641262 15 H 3.441585 3.849956 4.396784 5.340601 4.512212 16 H 2.676627 2.725474 3.698918 4.408261 4.161010 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084241 1.752213 0.000000 9 C 2.526107 3.441585 2.676628 0.000000 10 H 2.970224 3.849962 2.725485 1.076892 0.000000 11 C 3.432138 4.396778 3.698908 1.315806 2.072406 12 H 4.326927 5.340595 4.408253 2.091760 2.416176 13 H 3.641248 4.512201 4.160994 2.091374 3.041196 14 C 1.559190 2.168686 2.172191 1.507806 2.197512 15 H 2.168686 2.397577 2.564588 2.134046 2.448810 16 H 2.172190 2.564588 3.054716 2.142494 3.061319 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074031 1.824645 0.000000 14 C 2.503928 3.485029 2.761625 0.000000 15 H 3.282599 4.170677 3.648645 1.085487 0.000000 16 H 2.665054 3.730601 2.498985 1.084241 1.752213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095744 2.6929393 1.9817423 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9642818992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690306379 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-15 7.48D-09. 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 0.000245087 0.000238044 -0.000104821 2 1 -0.000052122 0.000040691 -0.000048016 3 6 0.001182642 -0.000480824 -0.000142622 4 1 0.000113159 -0.000064214 -0.000008796 5 1 0.000184494 -0.000067321 0.000040790 6 6 -0.000046872 0.000261783 -0.000130532 7 1 -0.000016296 0.000030282 -0.000035254 8 1 -0.000014360 0.000039264 0.000009644 9 6 -0.000244370 0.000238829 0.000104817 10 1 0.000052263 0.000040560 0.000048043 11 6 -0.001184049 -0.000477535 0.000142599 12 1 -0.000113345 -0.000063893 0.000008791 13 1 -0.000184714 -0.000066814 -0.000040823 14 6 0.000047629 0.000261678 0.000130564 15 1 0.000016381 0.000030239 0.000035260 16 1 0.000014472 0.000039230 -0.000009645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184049 RMS 0.000283870 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 = 0.049188633 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42750 # 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 1.539100 -0.001838 0.275274 2 1 0 1.892946 -0.151855 1.281328 3 6 0 1.798602 1.129235 -0.344884 4 1 0 2.363346 1.914344 0.121087 5 1 0 1.451821 1.319685 -1.343507 6 6 0 0.719070 -1.130366 -0.296834 7 1 0 1.192567 -2.079231 -0.064657 8 1 0 0.660892 -1.046272 -1.376268 9 6 0 -1.539104 0.002521 -0.275272 10 1 0 -1.893381 -0.146443 -1.281331 11 6 0 -1.795400 1.134291 0.344948 12 1 0 -2.357927 1.921018 -0.120977 13 1 0 -1.448074 1.323707 1.343577 14 6 0 -0.722261 -1.128350 0.296769 15 1 0 -1.198433 -2.075862 0.064536 16 1 0 -0.663846 -1.044485 1.376208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091628 2.415909 1.073527 0.000000 5 H 2.091529 3.041345 1.074139 1.824701 0.000000 6 C 1.507758 2.196830 2.504695 3.485479 2.763187 7 H 2.133354 2.452954 3.277204 4.165798 3.640783 8 H 2.142355 3.062802 2.662887 3.729031 2.494874 9 C 3.127053 3.771711 3.523437 4.363632 3.438267 10 H 3.771718 4.572037 4.016843 4.932884 3.652914 11 C 3.523427 4.016824 3.659610 4.237189 3.664656 12 H 4.363624 4.932868 4.237191 4.727479 4.046031 13 H 3.438248 3.652886 3.664645 4.046018 3.953458 14 C 2.526509 2.960102 3.444294 4.337029 3.661969 15 H 3.440941 3.839142 4.407096 5.348945 4.531686 16 H 2.674348 2.709792 3.708216 4.415188 4.178779 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752144 0.000000 9 C 2.526509 3.440941 2.674348 0.000000 10 H 2.960108 3.839146 2.709800 1.076966 0.000000 11 C 3.444287 4.407091 3.708209 1.315775 2.072357 12 H 4.337024 5.348941 4.415182 2.091628 2.415909 13 H 3.661958 4.531677 4.178767 2.091529 3.041345 14 C 1.558782 2.168264 2.172303 1.507758 2.196831 15 H 2.168264 2.394490 2.567696 2.133355 2.452951 16 H 2.172303 2.567695 3.054678 2.142355 3.062801 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074139 1.824701 0.000000 14 C 2.504695 3.485479 2.763186 0.000000 15 H 3.277207 4.165800 3.640788 1.085565 0.000000 16 H 2.662889 3.729032 2.494877 1.084267 1.752144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463706 2.6477810 1.9650119 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6439225732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690487617 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-06 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.20D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187000 0.000299404 -0.000090176 2 1 -0.000058642 0.000059786 -0.000068904 3 6 0.000945010 -0.000481149 -0.000158077 4 1 0.000091817 -0.000048064 -0.000011026 5 1 0.000165504 -0.000082294 0.000063792 6 6 -0.000021942 0.000205361 -0.000060835 7 1 -0.000008600 0.000020549 -0.000015973 8 1 -0.000005779 0.000024548 0.000005156 9 6 -0.000186126 0.000300013 0.000090184 10 1 0.000058833 0.000059635 0.000068936 11 6 -0.000946400 -0.000478533 0.000158050 12 1 -0.000091956 -0.000047803 0.000011022 13 1 -0.000165761 -0.000081840 -0.000063830 14 6 0.000022536 0.000205322 0.000060859 15 1 0.000008658 0.000020528 0.000015977 16 1 0.000005849 0.000024536 -0.000005157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946400 RMS 0.000240745 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 = 0.070400600 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74157 # 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 1.541589 0.000595 0.275602 2 1 0 1.878707 -0.143851 1.288281 3 6 0 1.825032 1.121895 -0.351737 4 1 0 2.392764 1.904322 0.115047 5 1 0 1.496076 1.306721 -1.357545 6 6 0 0.718571 -1.125195 -0.297492 7 1 0 1.191340 -2.075034 -0.067413 8 1 0 0.659959 -1.039197 -1.376790 9 6 0 -1.541584 0.004962 -0.275601 10 1 0 -1.879116 -0.138477 -1.288285 11 6 0 -1.821852 1.127025 0.351800 12 1 0 -2.387374 1.911078 -0.114938 13 1 0 -1.492369 1.310867 1.357616 14 6 0 -0.721747 -1.123180 0.297428 15 1 0 -1.197195 -2.071668 0.067294 16 1 0 -0.662892 -1.037411 1.376731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415729 1.073499 0.000000 5 H 2.091699 3.041539 1.074254 1.824747 0.000000 6 C 1.507713 2.196276 2.505316 3.485841 2.764497 7 H 2.132738 2.457610 3.271507 4.160768 3.632296 8 H 2.142158 3.064245 2.660535 3.727264 2.490541 9 C 3.132060 3.763809 3.547878 4.386259 3.477436 10 H 3.763815 4.556309 4.023228 4.938758 3.672236 11 C 3.547870 4.023215 3.714128 4.292230 3.736683 12 H 4.386253 4.938745 4.292231 4.785673 4.121954 13 H 3.477422 3.672215 3.736675 4.121944 4.037687 14 C 2.527060 2.950124 3.456567 4.347322 3.682675 15 H 3.440727 3.829942 4.416818 5.357106 4.549438 16 H 2.673888 2.695551 3.720210 4.425231 4.199091 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527060 3.440727 2.673888 0.000000 10 H 2.950129 3.829946 2.695557 1.077048 0.000000 11 C 3.456562 4.416814 3.720205 1.315753 2.072354 12 H 4.347318 5.357103 4.425227 2.091520 2.415729 13 H 3.682667 4.549432 4.199082 2.091700 3.041539 14 C 1.558348 2.167726 2.172365 1.507713 2.196276 15 H 2.167726 2.392333 2.569123 2.132738 2.457608 16 H 2.172364 2.569123 3.054802 2.142158 3.064244 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074254 1.824747 0.000000 14 C 2.505316 3.485841 2.764497 0.000000 15 H 3.271509 4.160770 3.632300 1.085653 0.000000 16 H 2.660536 3.727265 2.490543 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): 5.0834216 2.6050224 1.9492232 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3428060967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690639611 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-06 5.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145714 0.000353922 -0.000080394 2 1 -0.000066687 0.000077840 -0.000100030 3 6 0.000747830 -0.000485399 -0.000166220 4 1 0.000075058 -0.000033716 -0.000013047 5 1 0.000152713 -0.000097444 0.000097550 6 6 -0.000004185 0.000156917 -0.000009558 7 1 -0.000003185 0.000013312 -0.000001804 8 1 0.000000519 0.000013068 0.000003078 9 6 -0.000144699 0.000354402 0.000080410 10 1 0.000066924 0.000077662 0.000100066 11 6 -0.000749218 -0.000483338 0.000166191 12 1 -0.000075156 -0.000033503 0.000013045 13 1 -0.000153008 -0.000097023 -0.000097590 14 6 0.000004639 0.000156923 0.000009576 15 1 0.000003222 0.000013305 0.000001807 16 1 -0.000000482 0.000013072 -0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749218 RMS 0.000211189 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 = 0.103314129 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05560 # 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 1.542815 0.004202 0.276300 2 1 0 1.861439 -0.131806 1.296199 3 6 0 1.850576 1.114041 -0.359862 4 1 0 2.419892 1.895270 0.106942 5 1 0 1.541160 1.290316 -1.373502 6 6 0 0.718575 -1.120600 -0.296881 7 1 0 1.190840 -2.070673 -0.066265 8 1 0 0.661293 -1.034831 -1.376319 9 6 0 -1.542799 0.008573 -0.276299 10 1 0 -1.861811 -0.126479 -1.296203 11 6 0 -1.847419 1.119243 0.359925 12 1 0 -2.414528 1.902103 -0.106834 13 1 0 -1.537502 1.294587 1.373573 14 6 0 -0.721738 -1.118584 0.296817 15 1 0 -1.196683 -2.067307 0.066146 16 1 0 -0.664214 -1.033039 1.376260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415624 1.073474 0.000000 5 H 2.091874 3.041761 1.074372 1.824789 0.000000 6 C 1.507676 2.195849 2.505796 3.486118 2.765551 7 H 2.132215 2.462765 3.265556 4.155631 3.623236 8 H 2.141920 3.065641 2.658050 3.725349 2.486057 9 C 3.134709 3.752505 3.569879 4.405612 3.515327 10 H 3.752509 4.536867 4.024604 4.938549 3.686936 11 C 3.569874 4.024594 3.767398 4.344671 3.810053 12 H 4.405608 4.938540 4.344671 4.839148 4.198356 13 H 3.515317 3.686921 3.810048 4.198349 4.126087 14 C 2.527700 2.940288 3.468810 4.357661 3.703170 15 H 3.440954 3.822473 4.425861 5.365006 4.565304 16 H 2.675211 2.682825 3.734734 4.438228 4.221711 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752037 0.000000 9 C 2.527700 3.440954 2.675211 0.000000 10 H 2.940291 3.822475 2.682829 1.077131 0.000000 11 C 3.468806 4.425858 3.734731 1.315737 2.072388 12 H 4.357658 5.365004 4.438225 2.091431 2.415624 13 H 3.703165 4.565300 4.221705 2.091875 3.041761 14 C 1.557878 2.167085 2.172366 1.507676 2.195849 15 H 2.167085 2.391194 2.568810 2.132215 2.462764 16 H 2.172366 2.568810 3.055104 2.141920 3.065640 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074372 1.824789 0.000000 14 C 2.505795 3.486118 2.765551 0.000000 15 H 3.265558 4.155633 3.623239 1.085752 0.000000 16 H 2.658050 3.725349 2.486058 1.084354 1.752037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202555 2.5651676 1.9345768 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0654629342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690769979 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120390 0.000396619 -0.000074302 2 1 -0.000074899 0.000093137 -0.000138702 3 6 0.000590967 -0.000489190 -0.000168400 4 1 0.000061761 -0.000022505 -0.000015858 5 1 0.000144505 -0.000110964 0.000138944 6 6 0.000007806 0.000116700 0.000025039 7 1 -0.000000948 0.000010151 0.000007329 8 1 0.000005196 0.000004832 0.000005043 9 6 -0.000119263 0.000397014 0.000074324 10 1 0.000075177 0.000092931 0.000138738 11 6 -0.000592356 -0.000487567 0.000168370 12 1 -0.000061827 -0.000022330 0.000015857 13 1 -0.000144834 -0.000110562 -0.000138984 14 6 -0.000007468 0.000116736 -0.000025027 15 1 0.000000976 0.000010149 -0.000007327 16 1 -0.000005183 0.000004849 -0.000005043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592356 RMS 0.000193588 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.146444635 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36965 # 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 1.542836 0.008877 0.277237 2 1 0 1.841491 -0.116077 1.304647 3 6 0 1.875052 1.105778 -0.368958 4 1 0 2.444646 1.887199 0.097137 5 1 0 1.586587 1.270834 -1.390750 6 6 0 0.719013 -1.116589 -0.295164 7 1 0 1.191020 -2.066199 -0.061618 8 1 0 0.664589 -1.033014 -1.374983 9 6 0 -1.542807 0.013249 -0.277235 10 1 0 -1.841816 -0.110804 -1.304651 11 6 0 -1.871920 1.111048 0.369021 12 1 0 -2.439305 1.894101 -0.097030 13 1 0 -1.582986 1.275233 1.390821 14 6 0 -0.722164 -1.114572 0.295101 15 1 0 -1.196850 -2.062832 0.061500 16 1 0 -0.667504 -1.031212 1.374924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091361 2.415572 1.073453 0.000000 5 H 2.092040 3.041983 1.074484 1.824824 0.000000 6 C 1.507648 2.195535 2.506149 3.486323 2.766366 7 H 2.131792 2.468353 3.259416 4.150438 3.613704 8 H 2.141654 3.066967 2.655510 3.723356 2.481541 9 C 3.135068 3.737987 3.589400 4.421722 3.551695 10 H 3.737990 4.513891 4.021281 4.932625 3.697335 11 C 3.589396 4.021274 3.818957 4.394209 3.883760 12 H 4.421719 4.932619 4.394209 4.887815 4.274340 13 H 3.551688 3.697324 3.883756 4.274335 4.217030 14 C 2.528376 2.930614 3.480870 4.367894 3.723249 15 H 3.441570 3.816646 4.434181 5.372570 4.579288 16 H 2.678116 2.671604 3.751325 4.453688 4.246092 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 2.528376 3.441570 2.678116 0.000000 10 H 2.930617 3.816647 2.671607 1.077209 0.000000 11 C 3.480868 4.434180 3.751323 1.315723 2.072440 12 H 4.367893 5.372569 4.453686 2.091361 2.415572 13 H 3.723245 4.579285 4.246088 2.092040 3.041983 14 C 1.557372 2.166361 2.172306 1.507648 2.195536 15 H 2.166361 2.391045 2.566898 2.131792 2.468352 16 H 2.172306 2.566897 3.055562 2.141654 3.066966 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074484 1.824824 0.000000 14 C 2.506149 3.486323 2.766366 0.000000 15 H 3.259417 4.150439 3.613706 1.085861 0.000000 16 H 2.655511 3.723357 2.481542 1.084414 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): 5.1567190 2.5283608 1.9211049 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8135965124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000222 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884863 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-04 6.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-06 4.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107376 0.000424633 -0.000070932 2 1 -0.000081403 0.000104038 -0.000178974 3 6 0.000471342 -0.000489028 -0.000165987 4 1 0.000051013 -0.000015023 -0.000019591 5 1 0.000138407 -0.000120886 0.000181582 6 6 0.000015632 0.000084752 0.000046072 7 1 -0.000001606 0.000011039 0.000012205 8 1 0.000008713 -0.000000534 0.000010657 9 6 -0.000106175 0.000424976 0.000070957 10 1 0.000081707 0.000103808 0.000179007 11 6 -0.000472724 -0.000487735 0.000165956 12 1 -0.000051057 -0.000014879 0.000019590 13 1 -0.000138760 -0.000120496 -0.000181618 14 6 -0.000015387 0.000084807 -0.000046064 15 1 0.000001637 0.000011035 -0.000012203 16 1 -0.000008715 -0.000000507 -0.000010657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489028 RMS 0.000184305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193645660 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68379 # 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 1.541841 0.014438 0.278251 2 1 0 1.819423 -0.097290 1.313135 3 6 0 1.898481 1.097192 -0.378668 4 1 0 2.467281 1.879963 0.086090 5 1 0 1.632006 1.248822 -1.408583 6 6 0 0.719779 -1.113082 -0.292591 7 1 0 1.191747 -2.061629 -0.054172 8 1 0 0.669392 -1.033326 -1.372959 9 6 0 -1.541795 0.018807 -0.278250 10 1 0 -1.819693 -0.092079 -1.313139 11 6 0 -1.895373 1.102528 0.378730 12 1 0 -2.461961 1.886929 -0.085984 13 1 0 -1.628469 1.253347 1.408653 14 6 0 -0.722920 -1.111062 0.292528 15 1 0 -1.197564 -2.058259 0.054055 16 1 0 -0.672308 -1.031510 1.372901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091304 2.415552 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195314 2.506403 3.486471 2.766981 7 H 2.131461 2.474295 3.253141 4.145216 3.603796 8 H 2.141371 3.068197 2.652995 3.721355 2.477114 9 C 3.133452 3.720721 3.606729 4.435013 3.586587 10 H 3.720723 4.487818 4.014028 4.921884 3.704235 11 C 3.606727 4.014024 3.868722 4.441035 3.957057 12 H 4.435010 4.921880 4.441036 4.932249 4.349370 13 H 3.586582 3.704228 3.957054 4.349366 4.309007 14 C 2.529050 2.921109 3.492654 4.377925 3.742794 15 H 3.442481 3.812203 4.441804 5.379750 4.591576 16 H 2.682298 2.661778 3.769393 4.470971 4.271584 6 7 8 9 10 6 C 0.000000 7 H 1.085974 0.000000 8 H 1.084479 1.751988 0.000000 9 C 2.529050 3.442481 2.682298 0.000000 10 H 2.921110 3.812204 2.661780 1.077274 0.000000 11 C 3.492652 4.441803 3.769392 1.315710 2.072495 12 H 4.377924 5.379749 4.470969 2.091304 2.415552 13 H 3.742791 4.591574 4.271582 2.092187 3.042186 14 C 1.556839 2.165578 2.172193 1.507629 2.195314 15 H 2.165578 2.391764 2.563667 2.131461 2.474294 16 H 2.172193 2.563666 3.056127 2.141371 3.068197 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074582 1.824849 0.000000 14 C 2.506403 3.486471 2.766981 0.000000 15 H 3.253141 4.145216 3.603797 1.085974 0.000000 16 H 2.652995 3.721355 2.477114 1.084479 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930407 2.4943558 1.9086695 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5856965108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988635 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-04 5.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-06 3.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102396 0.000439149 -0.000069865 2 1 -0.000084815 0.000110018 -0.000215296 3 6 0.000382649 -0.000484367 -0.000159920 4 1 0.000042387 -0.000010784 -0.000023592 5 1 0.000132287 -0.000126303 0.000219702 6 6 0.000020552 0.000060684 0.000057323 7 1 -0.000003939 0.000014437 0.000014079 8 1 0.000011249 -0.000003689 0.000017919 9 6 -0.000101156 0.000439466 0.000069891 10 1 0.000085133 0.000109774 0.000215324 11 6 -0.000384015 -0.000483317 0.000159891 12 1 -0.000042418 -0.000010665 0.000023592 13 1 -0.000132651 -0.000125925 -0.000219733 14 6 -0.000020377 0.000060751 -0.000057319 15 1 0.000003979 0.000014426 -0.000014078 16 1 -0.000011259 -0.000003655 -0.000017918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484367 RMS 0.000179464 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 = 0.238267467 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.99802 # 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 1.540065 0.020689 0.279198 2 1 0 1.795805 -0.076111 1.321240 3 6 0 1.921026 1.088338 -0.388682 4 1 0 2.488231 1.873342 0.074221 5 1 0 1.677253 1.224813 -1.426396 6 6 0 0.720766 -1.109952 -0.289416 7 1 0 1.192862 -2.056955 -0.044674 8 1 0 0.675246 -1.035263 -1.370427 9 6 0 -1.540001 0.025054 -0.279196 10 1 0 -1.796015 -0.070966 -1.321243 11 6 0 -1.917944 1.093737 0.388743 12 1 0 -2.482930 1.880366 -0.074114 13 1 0 -1.673785 1.229465 1.426465 14 6 0 -0.723898 -1.107929 0.289353 15 1 0 -1.198666 -2.053581 0.044557 16 1 0 -0.678168 -1.033430 1.370369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091258 2.415550 1.073421 0.000000 5 H 2.092316 3.042361 1.074664 1.824863 0.000000 6 C 1.507621 2.195165 2.506583 3.486576 2.767439 7 H 2.131208 2.480524 3.246757 4.139970 3.593576 8 H 2.141076 3.069315 2.650560 3.719396 2.472871 9 C 3.130275 3.701247 3.622329 4.446091 3.620251 10 H 3.701249 4.459139 4.003755 4.907384 3.708598 11 C 3.622327 4.003752 3.916900 4.485653 4.029560 12 H 4.446090 4.907382 4.485654 4.973378 4.423296 13 H 3.620248 3.708593 4.029559 4.423293 4.400943 14 C 2.529705 2.911759 3.504132 4.387714 3.761783 15 H 3.443588 3.808827 4.448800 5.386540 4.602443 16 H 2.687448 2.653190 3.788398 4.489477 4.297623 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 2.529705 3.443588 2.687448 0.000000 10 H 2.911760 3.808828 2.653191 1.077323 0.000000 11 C 3.504131 4.448800 3.788397 1.315700 2.072548 12 H 4.387713 5.386539 4.489476 2.091258 2.415550 13 H 3.761781 4.602442 4.297621 2.092316 3.042361 14 C 1.556288 2.164761 2.172040 1.507621 2.195165 15 H 2.164761 2.393194 2.559434 2.131208 2.480524 16 H 2.172040 2.559434 3.056746 2.141076 3.069315 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824863 0.000000 14 C 2.506583 3.486576 2.767439 0.000000 15 H 3.246757 4.139970 3.593577 1.086088 0.000000 16 H 2.650560 3.719396 2.472871 1.084544 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): 5.2296940 2.4626832 1.8970412 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3782403140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084107 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-04 5.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.38D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102233 0.000443883 -0.000070874 2 1 -0.000084814 0.000111688 -0.000245102 3 6 0.000316920 -0.000476671 -0.000150874 4 1 0.000035661 -0.000008749 -0.000027130 5 1 0.000125054 -0.000127562 0.000250777 6 6 0.000023414 0.000043410 0.000062207 7 1 -0.000006707 0.000018589 0.000014160 8 1 0.000012886 -0.000005328 0.000024874 9 6 -0.000100981 0.000444189 0.000070900 10 1 0.000085134 0.000111440 0.000245124 11 6 -0.000318264 -0.000475800 0.000150845 12 1 -0.000035686 -0.000008649 0.000027130 13 1 -0.000125419 -0.000127200 -0.000250802 14 6 -0.000023289 0.000043483 -0.000062204 15 1 0.000006759 0.000018570 -0.000014159 16 1 -0.000012901 -0.000005290 -0.000024874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476671 RMS 0.000176456 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 = 0.276973774 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31231 # 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 1.537724 0.027471 0.279962 2 1 0 1.771114 -0.053096 1.328647 3 6 0 1.942894 1.079240 -0.398768 4 1 0 2.507948 1.867116 0.061848 5 1 0 1.722288 1.199234 -1.443747 6 6 0 0.721887 -1.107075 -0.285850 7 1 0 1.194226 -2.052152 -0.033754 8 1 0 0.681775 -1.038369 -1.367534 9 6 0 -1.537641 0.031829 -0.279961 10 1 0 -1.771258 -0.048020 -1.328649 11 6 0 -1.939838 1.084701 0.398829 12 1 0 -2.502665 1.874195 -0.061742 13 1 0 -1.718893 1.204013 1.443815 14 6 0 -0.725011 -1.105048 0.285787 15 1 0 -1.200017 -2.048773 0.033638 16 1 0 -0.684705 -1.036517 1.367476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091221 2.415558 1.073407 0.000000 5 H 2.092431 3.042513 1.074731 1.824869 0.000000 6 C 1.507623 2.195073 2.506707 3.486649 2.767777 7 H 2.131018 2.486998 3.240271 4.134691 3.583078 8 H 2.140773 3.070312 2.648244 3.717511 2.468875 9 C 3.125925 3.680039 3.636662 4.455548 3.652995 10 H 3.680040 4.428278 3.991280 4.890075 3.711301 11 C 3.636661 3.991278 3.963811 4.528634 4.101143 12 H 4.455547 4.890073 4.528635 5.012142 4.496191 13 H 3.652993 3.711298 4.101142 4.496190 4.492189 14 C 2.530337 2.902550 3.515316 4.397265 3.780249 15 H 3.444807 3.806231 4.455259 5.392958 4.612167 16 H 2.693315 2.645688 3.807928 4.508745 4.323791 6 7 8 9 10 6 C 0.000000 7 H 1.086198 0.000000 8 H 1.084606 1.751951 0.000000 9 C 2.530337 3.444807 2.693315 0.000000 10 H 2.902551 3.806231 2.645689 1.077358 0.000000 11 C 3.515316 4.455258 3.807928 1.315696 2.072597 12 H 4.397264 5.392957 4.508745 2.091221 2.415558 13 H 3.780248 4.612166 4.323790 2.092431 3.042513 14 C 1.555728 2.163928 2.171857 1.507623 2.195073 15 H 2.163928 2.395194 2.554474 2.131018 2.486998 16 H 2.171857 2.554474 3.057376 2.140773 3.070312 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074731 1.824869 0.000000 14 C 2.506707 3.486649 2.767777 0.000000 15 H 3.240271 4.134691 3.583078 1.086198 0.000000 16 H 2.648245 3.717511 2.468875 1.084606 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): 5.2672144 2.4328453 1.8859837 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1872449202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172936 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.50D-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= 7.23D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-10 2.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-15 8.11D-09. 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 0.000104992 0.000442479 -0.000073607 2 1 -0.000081840 0.000110091 -0.000268455 3 6 0.000266500 -0.000467448 -0.000139394 4 1 0.000030524 -0.000007966 -0.000029827 5 1 0.000116455 -0.000125581 0.000275021 6 6 0.000024805 0.000031356 0.000063167 7 1 -0.000009201 0.000022410 0.000013273 8 1 0.000013748 -0.000005998 0.000030537 9 6 -0.000103744 0.000442785 0.000073633 10 1 0.000082154 0.000109847 0.000268473 11 6 -0.000267818 -0.000466713 0.000139366 12 1 -0.000030547 -0.000007881 0.000029827 13 1 -0.000116813 -0.000125239 -0.000275040 14 6 -0.000024715 0.000031431 -0.000063165 15 1 0.000009264 0.000022385 -0.000013272 16 1 -0.000013765 -0.000005957 -0.000030537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467448 RMS 0.000173980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309815868 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62663 # 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 1.534993 0.034662 0.280466 2 1 0 1.745704 -0.028658 1.335142 3 6 0 1.964271 1.069908 -0.408772 4 1 0 2.526810 1.861105 0.049192 5 1 0 1.767119 1.172393 -1.460340 6 6 0 0.723080 -1.104347 -0.282048 7 1 0 1.195736 -2.047198 -0.021883 8 1 0 0.688702 -1.042295 -1.364390 9 6 0 -1.534889 0.039013 -0.280464 10 1 0 -1.745779 -0.023653 -1.335143 11 6 0 -1.961242 1.075428 0.408833 12 1 0 -2.521544 1.868236 -0.049086 13 1 0 -1.763801 1.177296 1.460407 14 6 0 -0.726196 -1.102317 0.281986 15 1 0 -1.201513 -2.043815 0.021767 16 1 0 -0.691643 -1.040423 1.364331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092539 3.042647 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486698 2.768020 7 H 2.130881 2.493689 3.233679 4.129363 3.572311 8 H 2.140466 3.071186 2.646069 3.715721 2.465163 9 C 3.120711 3.657465 3.650114 4.463865 3.685094 10 H 3.657466 4.395554 3.977249 4.870699 3.713038 11 C 3.650114 3.977248 4.009758 4.570474 4.171797 12 H 4.463865 4.870698 4.570475 5.049315 4.568202 13 H 3.685093 3.713036 4.171796 4.568201 4.582377 14 C 2.530949 2.893470 3.526234 4.406599 3.798240 15 H 3.446079 3.804194 4.461258 5.399032 4.620975 16 H 2.699719 2.639162 3.827698 4.528454 4.349808 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 2.530949 3.446079 2.699719 0.000000 10 H 2.893471 3.804195 2.639163 1.077381 0.000000 11 C 3.526233 4.461258 3.827698 1.315699 2.072645 12 H 4.406598 5.399031 4.528453 2.091191 2.415574 13 H 3.798239 4.620975 4.349808 2.092539 3.042647 14 C 1.555166 2.163091 2.171657 1.507636 2.195032 15 H 2.163091 2.397650 2.548997 2.130881 2.493688 16 H 2.171657 2.548997 3.057985 2.140466 3.071186 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486698 2.768020 0.000000 15 H 3.233680 4.129364 3.572311 1.086305 0.000000 16 H 2.646069 3.715721 2.465163 1.084664 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): 5.3060845 2.4044239 1.8753008 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0092230511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255971 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109712 0.000437280 -0.000077570 2 1 -0.000076544 0.000106136 -0.000286557 3 6 0.000225139 -0.000457341 -0.000125858 4 1 0.000026564 -0.000007809 -0.000031631 5 1 0.000106577 -0.000121224 0.000293795 6 6 0.000025136 0.000022923 0.000061666 7 1 -0.000011194 0.000025500 0.000011862 8 1 0.000013988 -0.000006055 0.000034738 9 6 -0.000108479 0.000437593 0.000077595 10 1 0.000076845 0.000105905 0.000286571 11 6 -0.000226428 -0.000456718 0.000125832 12 1 -0.000026586 -0.000007736 0.000031630 13 1 -0.000106921 -0.000120908 -0.000293811 14 6 -0.000025071 0.000022999 -0.000061665 15 1 0.000011266 0.000025468 -0.000011861 16 1 -0.000014005 -0.000006013 -0.000034739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457341 RMS 0.000171472 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 = 0.338601324 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94096 # 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 1.531999 0.042179 0.280655 2 1 0 1.719835 -0.003091 1.340581 3 6 0 1.985302 1.060343 -0.418593 4 1 0 2.545102 1.855173 0.036395 5 1 0 1.811766 1.144499 -1.475981 6 6 0 0.724303 -1.101692 -0.278118 7 1 0 1.197321 -2.042074 -0.009393 8 1 0 0.695839 -1.046786 -1.361071 9 6 0 -1.531874 0.046521 -0.280652 10 1 0 -1.719837 0.001841 -1.340581 11 6 0 -1.982299 1.065922 0.418653 12 1 0 -2.539853 1.862356 -0.036290 13 1 0 -1.808526 1.149528 1.476046 14 6 0 -0.727412 -1.099658 0.278056 15 1 0 -1.203084 -2.038685 0.009278 16 1 0 -0.698792 -1.044894 1.361012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074833 1.824862 0.000000 6 C 1.507661 2.195038 2.506840 3.486729 2.768181 7 H 2.130786 2.500580 3.226973 4.123972 3.561274 8 H 2.140157 3.071936 2.644045 3.714035 2.461753 9 C 3.114868 3.633796 3.662976 4.471407 3.716759 10 H 3.633796 4.361193 3.962139 4.849806 3.714327 11 C 3.662975 3.962139 4.054982 4.611551 4.241550 12 H 4.471406 4.849805 4.611551 5.085480 4.639463 13 H 3.716758 3.714326 4.241550 4.639462 4.671296 14 C 2.531548 2.884516 3.536911 4.415741 3.815797 15 H 3.447364 3.802560 4.466862 5.404791 4.629036 16 H 2.706535 2.633539 3.847516 4.548390 4.375486 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531548 3.447364 2.706535 0.000000 10 H 2.884516 3.802560 2.633540 1.077393 0.000000 11 C 3.536911 4.466862 3.847516 1.315709 2.072694 12 H 4.415741 5.404791 4.548390 2.091169 2.415598 13 H 3.815797 4.629036 4.375486 2.092642 3.042769 14 C 1.554609 2.162261 2.171445 1.507661 2.195038 15 H 2.162261 2.400480 2.543153 2.130786 2.500580 16 H 2.171445 2.543153 3.058552 2.140157 3.071936 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074833 1.824862 0.000000 14 C 2.506840 3.486729 2.768181 0.000000 15 H 3.226973 4.123972 3.561274 1.086406 0.000000 16 H 2.644045 3.714035 2.461753 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): 5.3466995 2.3771051 1.8648446 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8414541713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333475 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115972 0.000429351 -0.000082233 2 1 -0.000069465 0.000100415 -0.000300681 3 6 0.000188137 -0.000446211 -0.000110426 4 1 0.000023364 -0.000007921 -0.000032618 5 1 0.000095531 -0.000115070 0.000308512 6 6 0.000024675 0.000016791 0.000058443 7 1 -0.000012701 0.000027814 0.000010117 8 1 0.000013743 -0.000005702 0.000037663 9 6 -0.000114760 0.000429679 0.000082258 10 1 0.000069750 0.000100202 0.000300692 11 6 -0.000189395 -0.000445689 0.000110400 12 1 -0.000023386 -0.000007857 0.000032618 13 1 -0.000095857 -0.000114784 -0.000308524 14 6 -0.000024627 0.000016865 -0.000058442 15 1 0.000012779 0.000027778 -0.000010115 16 1 -0.000013759 -0.000005660 -0.000037663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446211 RMS 0.000168668 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365865936 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25529 # 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 1.528839 0.049961 0.280493 2 1 0 1.693704 0.023392 1.344870 3 6 0 2.006093 1.050547 -0.428164 4 1 0 2.563036 1.849223 0.023552 5 1 0 1.856237 1.115705 -1.490543 6 6 0 0.725527 -1.099051 -0.274136 7 1 0 1.198931 -2.036764 0.003479 8 1 0 0.703052 -1.051661 -1.357634 9 6 0 -1.528692 0.054294 -0.280490 10 1 0 -1.693631 0.028251 -1.344868 11 6 0 -2.003118 1.056184 0.428224 12 1 0 -2.557803 1.856456 -0.023447 13 1 0 -1.853079 1.120859 1.490606 14 6 0 -0.728628 -1.097013 0.274074 15 1 0 -1.204679 -2.033370 -0.003594 16 1 0 -0.706020 -1.049748 1.357574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.091155 2.415632 1.073368 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507697 2.195091 2.506859 3.486744 2.768266 7 H 2.130727 2.507663 3.220142 4.118505 3.549960 8 H 2.139849 3.072564 2.642178 3.712458 2.458653 9 C 3.108571 3.609236 3.675463 4.478443 3.748142 10 H 3.609236 4.325361 3.946314 4.827808 3.715554 11 C 3.675463 3.946313 4.099659 4.652143 4.310432 12 H 4.478443 4.827808 4.652143 5.121060 4.710078 13 H 3.748141 3.715554 4.310432 4.710078 4.758813 14 C 2.532143 2.875692 3.547372 4.424717 3.832952 15 H 3.448636 3.801216 4.472120 5.410263 4.636474 16 H 2.713679 2.628776 3.867254 4.568410 4.400695 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084767 1.751843 0.000000 9 C 2.532143 3.448636 2.713679 0.000000 10 H 2.875692 3.801216 2.628776 1.077397 0.000000 11 C 3.547372 4.472119 3.867253 1.315727 2.072747 12 H 4.424717 5.410263 4.568410 2.091155 2.415632 13 H 3.832952 4.636474 4.400695 2.092742 3.042882 14 C 1.554060 2.161443 2.171229 1.507697 2.195091 15 H 2.161443 2.403623 2.537048 2.130727 2.507662 16 H 2.171229 2.537048 3.059059 2.139849 3.072564 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 3.220142 4.118505 3.549960 1.086502 0.000000 16 H 2.642178 3.712458 2.458653 1.084767 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893796 2.3506599 1.8545072 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6818652880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405244 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123643 0.000418931 -0.000087110 2 1 -0.000060948 0.000093240 -0.000311731 3 6 0.000152068 -0.000433481 -0.000093056 4 1 0.000020578 -0.000008105 -0.000032867 5 1 0.000083353 -0.000107424 0.000320189 6 6 0.000023571 0.000011991 0.000053786 7 1 -0.000013800 0.000029410 0.000008093 8 1 0.000013100 -0.000005043 0.000039544 9 6 -0.000122460 0.000419277 0.000087135 10 1 0.000061212 0.000093051 0.000311740 11 6 -0.000153291 -0.000433058 0.000093031 12 1 -0.000020601 -0.000008048 0.000032867 13 1 -0.000083657 -0.000107171 -0.000320199 14 6 -0.000023537 0.000012061 -0.000053785 15 1 0.000013883 0.000029372 -0.000008092 16 1 -0.000013115 -0.000005004 -0.000039544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433481 RMS 0.000165417 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 = 0.394329172 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56963 # 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 1.525593 0.057959 0.279956 2 1 0 1.667474 0.050623 1.347940 3 6 0 2.026725 1.040517 -0.437437 4 1 0 2.580778 1.843177 0.010730 5 1 0 1.900533 1.086128 -1.503935 6 6 0 0.726731 -1.096380 -0.270159 7 1 0 1.200531 -2.031257 0.016553 8 1 0 0.710242 -1.056775 -1.354121 9 6 0 -1.525423 0.062283 -0.279952 10 1 0 -1.667324 0.055409 -1.347937 11 6 0 -2.023778 1.046212 0.437496 12 1 0 -2.575562 1.850459 -0.010626 13 1 0 -1.897458 1.091406 1.503997 14 6 0 -0.729825 -1.094338 0.270097 15 1 0 -1.206263 -2.027857 -0.016668 16 1 0 -0.713224 -1.054842 1.354061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.130697 2.514926 3.213176 4.112950 3.538358 8 H 2.139541 3.073070 2.640468 3.710990 2.455864 9 C 3.101969 3.583958 3.687750 4.485194 3.779360 10 H 3.583958 4.288199 3.930070 4.805046 3.717031 11 C 3.687750 3.930069 4.143925 4.692464 4.378466 12 H 4.485194 4.805046 4.692464 5.156390 4.780126 13 H 3.779360 3.717031 4.378466 4.780125 4.844834 14 C 2.532744 2.867006 3.557636 4.433549 3.849727 15 H 3.449877 3.800079 4.477072 5.415472 4.643387 16 H 2.721090 2.624845 3.886813 4.588410 4.425338 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532744 3.449877 2.721090 0.000000 10 H 2.867006 3.800079 2.624845 1.077392 0.000000 11 C 3.557636 4.477072 3.886813 1.315753 2.072805 12 H 4.433549 5.415472 4.588410 2.091149 2.415679 13 H 3.849727 4.643387 4.425338 2.092840 3.042988 14 C 1.553523 2.160642 2.171010 1.507748 2.195189 15 H 2.160642 2.407025 2.530765 2.130697 2.514926 16 H 2.171010 2.530765 3.059495 2.139541 3.073070 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 3.213176 4.112950 3.538358 1.086593 0.000000 16 H 2.640468 3.710990 2.455864 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): 5.4343995 2.3249121 1.8442053 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5287813274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470690 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.59D-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= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132734 0.000405826 -0.000091783 2 1 -0.000051177 0.000084747 -0.000320147 3 6 0.000114422 -0.000418407 -0.000073583 4 1 0.000017945 -0.000008232 -0.000032398 5 1 0.000070007 -0.000098405 0.000329363 6 6 0.000021894 0.000007852 0.000047746 7 1 -0.000014556 0.000030324 0.000005797 8 1 0.000012107 -0.000004131 0.000040528 9 6 -0.000131588 0.000406197 0.000091806 10 1 0.000051416 0.000084585 0.000320154 11 6 -0.000115602 -0.000418088 0.000073559 12 1 -0.000017968 -0.000008183 0.000032398 13 1 -0.000070285 -0.000098189 -0.000329371 14 6 -0.000021872 0.000007917 -0.000047745 15 1 0.000014642 0.000030283 -0.000005795 16 1 -0.000012119 -0.000004095 -0.000040528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418407 RMS 0.000161620 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 = 0.427124564 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88397 # 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 1.522335 0.066131 0.279024 2 1 0 1.641302 0.078451 1.349745 3 6 0 2.047271 1.030255 -0.446374 4 1 0 2.598477 1.836965 -0.002012 5 1 0 1.944643 1.055875 -1.516092 6 6 0 0.727899 -1.093636 -0.266237 7 1 0 1.202092 -2.025544 0.029669 8 1 0 0.717320 -1.062003 -1.350575 9 6 0 -1.522142 0.070446 -0.279020 10 1 0 -1.641073 0.083162 -1.349740 11 6 0 -2.044353 1.036007 0.446433 12 1 0 -2.593279 1.844296 0.002116 13 1 0 -1.941654 1.061277 1.516152 14 6 0 -0.730985 -1.091591 0.266175 15 1 0 -1.207807 -2.022139 -0.029783 16 1 0 -0.720317 -1.060049 1.350515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 3.486732 2.768213 7 H 2.130689 2.522359 3.206065 4.107295 3.526457 8 H 2.139235 3.073451 2.638918 3.709635 2.453390 9 C 3.095201 3.558134 3.699993 4.491863 3.810514 10 H 3.558134 4.249850 3.913686 4.781839 3.719033 11 C 3.699993 3.913686 4.187902 4.732706 4.445671 12 H 4.491863 4.781839 4.732706 5.191763 4.849671 13 H 3.810514 3.719033 4.445671 4.849670 4.929283 14 C 2.533365 2.858472 3.567725 4.442261 3.866145 15 H 3.451074 3.799078 4.481762 5.420448 4.649863 16 H 2.728711 2.621721 3.906114 4.608299 4.449335 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 2.533365 3.451074 2.728711 0.000000 10 H 2.858472 3.799078 2.621721 1.077380 0.000000 11 C 3.567725 4.481762 3.906114 1.315787 2.072869 12 H 4.442261 5.420448 4.608299 2.091152 2.415741 13 H 3.866144 4.649863 4.449335 2.092935 3.043090 14 C 1.553001 2.159858 2.170794 1.507812 2.195333 15 H 2.159858 2.410635 2.524375 2.130689 2.522359 16 H 2.170794 2.524375 3.059852 2.139235 3.073451 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768213 0.000000 15 H 3.206065 4.107295 3.526457 1.086679 0.000000 16 H 2.638918 3.709635 2.453390 1.084851 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): 5.4820214 2.2997086 1.8338663 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3806714442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528898 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-06 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143265 0.000389684 -0.000095889 2 1 -0.000040247 0.000074996 -0.000325927 3 6 0.000073306 -0.000400229 -0.000051805 4 1 0.000015273 -0.000008198 -0.000031168 5 1 0.000055433 -0.000088044 0.000336112 6 6 0.000019672 0.000003903 0.000040292 7 1 -0.000014987 0.000030523 0.000003231 8 1 0.000010783 -0.000003004 0.000040651 9 6 -0.000142165 0.000390083 0.000095911 10 1 0.000040459 0.000074864 0.000325932 11 6 -0.000074436 -0.000400024 0.000051782 12 1 -0.000015296 -0.000008156 0.000031168 13 1 -0.000055682 -0.000087868 -0.000336118 14 6 -0.000019661 0.000003961 -0.000040292 15 1 0.000015073 0.000030480 -0.000003230 16 1 -0.000010791 -0.000002971 -0.000040652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400229 RMS 0.000157232 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 = 0.468305124 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19830 # 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 1.519148 0.074432 0.277682 2 1 0 1.615363 0.106712 1.350251 3 6 0 2.067805 1.019758 -0.454940 4 1 0 2.616293 1.830510 -0.014612 5 1 0 1.988554 1.025058 -1.526959 6 6 0 0.729014 -1.090776 -0.262425 7 1 0 1.203586 -2.019619 0.042656 8 1 0 0.724192 -1.067207 -1.347045 9 6 0 -1.518931 0.078738 -0.277678 10 1 0 -1.615055 0.111350 -1.350245 11 6 0 -2.064917 1.025568 0.454997 12 1 0 -2.611113 1.837890 0.014716 13 1 0 -1.985652 1.030584 1.527018 14 6 0 -0.732092 -1.088727 0.262363 15 1 0 -1.209285 -2.016210 -0.042770 16 1 0 -0.727204 -1.065234 1.346985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768076 7 H 2.130697 2.529951 3.198795 4.101525 3.514246 8 H 2.138933 3.073708 2.637532 3.708394 2.451236 9 C 3.088424 3.531959 3.712360 4.498665 3.841703 10 H 3.531959 4.210499 3.897465 4.758543 3.721839 11 C 3.712360 3.897465 4.231715 4.773069 4.512071 12 H 4.498665 4.758543 4.773069 5.227493 4.918780 13 H 3.841703 3.721839 4.512071 4.918780 5.012097 14 C 2.534019 2.850109 3.577661 4.450881 3.882226 15 H 3.452219 3.798150 4.486235 5.425227 4.655997 16 H 2.736484 2.619367 3.925073 4.627985 4.472608 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534019 3.452219 2.736484 0.000000 10 H 2.850109 3.798150 2.619367 1.077360 0.000000 11 C 3.577661 4.486235 3.925073 1.315827 2.072938 12 H 4.450881 5.425227 4.627985 2.091165 2.415821 13 H 3.882226 4.655997 4.472608 2.093027 3.043185 14 C 1.552494 2.159092 2.170581 1.507891 2.195522 15 H 2.159092 2.414386 2.517950 2.130697 2.529951 16 H 2.170581 2.517950 3.060123 2.138933 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768076 0.000000 15 H 3.198795 4.101526 3.514247 1.086758 0.000000 16 H 2.637532 3.708394 2.451236 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325270 2.2748940 1.8234169 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2359202081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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\lh2313\Desktop\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578694 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-15 8.00D-09. 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 0.000155138 0.000370155 -0.000099123 2 1 -0.000028249 0.000064054 -0.000328651 3 6 0.000027230 -0.000378238 -0.000027558 4 1 0.000012411 -0.000007885 -0.000029076 5 1 0.000039593 -0.000076366 0.000340075 6 6 0.000016931 -0.000000213 0.000031436 7 1 -0.000015060 0.000029898 0.000000444 8 1 0.000009138 -0.000001710 0.000039839 9 6 -0.000154093 0.000370587 0.000099144 10 1 0.000028429 0.000063955 0.000328655 11 6 -0.000028298 -0.000378162 0.000027536 12 1 -0.000012433 -0.000007851 0.000029076 13 1 -0.000039808 -0.000076235 -0.000340081 14 6 -0.000016931 -0.000000164 -0.000031436 15 1 0.000015144 0.000029855 -0.000000442 16 1 -0.000009143 -0.000001681 -0.000039839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378238 RMS 0.000152284 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 = 0.524118094 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51263 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 -0.00122 0.31438 3 -0.00464 0.62865 4 -0.00962 0.94292 5 -0.01549 1.25716 6 -0.02164 1.57139 7 -0.02765 1.88559 8 -0.03322 2.19974 9 -0.03820 2.51379 10 -0.04253 2.82773 11 -0.04627 3.14166 12 -0.04953 3.45571 13 -0.05238 3.76990 14 -0.05489 4.08417 15 -0.05711 4.39847 16 -0.05906 4.71278 17 -0.06078 5.02711 18 -0.06229 5.34144 19 -0.06363 5.65576 20 -0.06480 5.97009 21 -0.06583 6.28441 22 -0.06674 6.59875 23 -0.06753 6.91309 24 -0.06823 7.22744 25 -0.06883 7.54180 26 -0.06935 7.85615 27 -0.06980 8.17050 28 -0.07018 8.48483 29 -0.07050 8.79912 30 -0.07077 9.11335 31 -0.07098 9.42750 32 -0.07117 9.74157 33 -0.07132 10.05560 34 -0.07145 10.36965 35 -0.07156 10.68379 36 -0.07167 10.99802 37 -0.07176 11.31231 38 -0.07185 11.62663 39 -0.07193 11.94096 40 -0.07201 12.25529 41 -0.07208 12.56963 42 -0.07215 12.88397 43 -0.07221 13.19830 44 -0.07226 13.51263 -------------------------------------------------------------------------- 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 1.519148 0.074432 0.277682 2 1 0 1.615363 0.106712 1.350251 3 6 0 2.067805 1.019758 -0.454940 4 1 0 2.616293 1.830510 -0.014612 5 1 0 1.988554 1.025058 -1.526959 6 6 0 0.729014 -1.090776 -0.262425 7 1 0 1.203586 -2.019619 0.042656 8 1 0 0.724192 -1.067207 -1.347045 9 6 0 -1.518931 0.078738 -0.277678 10 1 0 -1.615055 0.111350 -1.350245 11 6 0 -2.064917 1.025568 0.454997 12 1 0 -2.611113 1.837890 0.014716 13 1 0 -1.985652 1.030584 1.527018 14 6 0 -0.732092 -1.088727 0.262363 15 1 0 -1.209285 -2.016210 -0.042770 16 1 0 -0.727204 -1.065234 1.346985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768076 7 H 2.130697 2.529951 3.198795 4.101525 3.514246 8 H 2.138933 3.073708 2.637532 3.708394 2.451236 9 C 3.088424 3.531959 3.712360 4.498665 3.841703 10 H 3.531959 4.210499 3.897465 4.758543 3.721839 11 C 3.712360 3.897465 4.231715 4.773069 4.512071 12 H 4.498665 4.758543 4.773069 5.227493 4.918780 13 H 3.841703 3.721839 4.512071 4.918780 5.012097 14 C 2.534019 2.850109 3.577661 4.450881 3.882226 15 H 3.452219 3.798150 4.486235 5.425227 4.655997 16 H 2.736484 2.619367 3.925073 4.627985 4.472608 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534019 3.452219 2.736484 0.000000 10 H 2.850109 3.798150 2.619367 1.077360 0.000000 11 C 3.577661 4.486235 3.925073 1.315827 2.072938 12 H 4.450881 5.425227 4.627985 2.091165 2.415821 13 H 3.882226 4.655997 4.472608 2.093027 3.043185 14 C 1.552494 2.159092 2.170581 1.507891 2.195522 15 H 2.159092 2.414386 2.517950 2.130697 2.529951 16 H 2.170581 2.517950 3.060123 2.138933 3.073708 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768076 0.000000 15 H 3.198795 4.101526 3.514247 1.086758 0.000000 16 H 2.637532 3.708394 2.451236 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325270 2.2748940 1.8234169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267898 0.398272 0.548311 -0.051179 -0.054759 0.268846 2 H 0.398272 0.462424 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548311 -0.040426 5.185861 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467700 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268846 -0.041344 -0.078620 0.002621 -0.002003 5.459647 7 H -0.048455 -0.000442 0.000915 -0.000063 0.000067 0.387635 8 H -0.049949 0.002264 0.001886 0.000054 0.002350 0.391173 9 C 0.001074 0.000144 0.000819 0.000007 0.000060 -0.091709 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000819 0.000025 -0.000011 0.000009 0.000002 0.000742 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091709 -0.000211 0.000742 -0.000071 -0.000006 0.246643 15 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 16 H -0.001502 0.001932 0.000118 0.000000 0.000006 -0.041275 7 8 9 10 11 12 1 C -0.048455 -0.049949 0.001074 0.000144 0.000819 0.000007 2 H -0.000442 0.002264 0.000144 0.000013 0.000025 0.000000 3 C 0.000915 0.001886 0.000819 0.000025 -0.000011 0.000009 4 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 5 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 6 C 0.387635 0.391173 -0.091709 -0.000211 0.000742 -0.000071 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.000048 0.000001 8 H -0.023300 0.500305 -0.001502 0.001932 0.000118 0.000000 9 C 0.003914 -0.001502 5.267898 0.398272 0.548311 -0.051179 10 H -0.000032 0.001932 0.398272 0.462424 -0.040426 -0.002170 11 C -0.000048 0.000118 0.548311 -0.040426 5.185861 0.396277 12 H 0.000001 0.000000 -0.051179 -0.002170 0.396277 0.467700 13 H 0.000000 0.000006 -0.054759 0.002328 0.399826 -0.021811 14 C -0.044728 -0.041275 0.268846 -0.041344 -0.078620 0.002621 15 H -0.001539 -0.000989 -0.048455 -0.000442 0.000915 -0.000063 16 H -0.000989 0.002894 -0.049949 0.002264 0.001886 0.000054 13 14 15 16 1 C 0.000060 -0.091709 0.003914 -0.001502 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C 0.000002 0.000742 -0.000048 0.000118 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000006 0.000000 0.000006 6 C -0.000006 0.246643 -0.044728 -0.041275 7 H 0.000000 -0.044728 -0.001539 -0.000989 8 H 0.000006 -0.041275 -0.000989 0.002894 9 C -0.054759 0.268846 -0.048455 -0.049949 10 H 0.002328 -0.041344 -0.000442 0.002264 11 C 0.399826 -0.078620 0.000915 0.001886 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471516 -0.002003 0.000067 0.002350 14 C -0.002003 5.459647 0.387635 0.391173 15 H 0.000067 0.387635 0.504489 -0.023300 16 H 0.002350 0.391173 -0.023300 0.500305 Mulliken charges: 1 1 C -0.191792 2 H 0.217191 3 C -0.415685 4 H 0.208624 5 H 0.202393 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.191792 10 H 0.217191 11 C -0.415685 12 H 0.208624 13 H 0.202393 14 C -0.457339 15 H 0.222574 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025399 3 C -0.004668 6 C -0.020731 9 C 0.025399 11 C -0.004668 14 C -0.020731 APT charges: 1 1 C -0.480152 2 H 0.423364 3 C -0.903144 4 H 0.595985 5 H 0.394898 6 C -0.914511 7 H 0.501432 8 H 0.382129 9 C -0.480152 10 H 0.423364 11 C -0.903144 12 H 0.595985 13 H 0.394898 14 C -0.914511 15 H 0.501432 16 H 0.382129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056789 3 C 0.087739 6 C -0.030950 9 C -0.056789 11 C 0.087739 14 C -0.030950 Electronic spatial extent (au): = 723.6901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1940 ZZ= -36.3211 XY= 0.0053 XZ= 0.5894 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6269 ZZ= 2.4999 XY= 0.0053 XZ= 0.5894 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0325 YYY= -0.6041 ZZZ= 0.0001 XYY= -0.0225 XXY= 7.6808 XXZ= -0.0024 XZZ= 0.0016 YZZ= 1.1673 YYZ= 0.0026 XYZ= -0.9354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1522 YYYY= -258.8011 ZZZZ= -99.8283 XXXY= 0.4012 XXXZ= 38.0363 YYYX= 0.1918 YYYZ= -0.0508 ZZZX= 28.6920 ZZZY= -0.0430 XXYY= -131.7637 XXZZ= -117.7539 YYZZ= -63.0271 XXYZ= -0.0215 YYXZ= 11.5334 ZZXY= 0.0771 N-N= 2.192359202081D+02 E-N=-9.767331403140D+02 KE= 2.312753299228D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.610 0.023 52.556 -4.470 0.006 52.013 This type of calculation cannot be archived. SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 5 minutes 32.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 17:14:59 2015.