Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5548. 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 21-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g ---------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------- Boat_TS_IRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07009 1.20632 0.17832 C 1.3898 -0.00012 -0.4139 C 1.06989 -1.20647 0.17838 C -1.0701 -1.2063 0.17833 C -1.3898 0.00012 -0.41392 C -1.06988 1.20646 0.17838 H 1.27609 -2.12399 -0.34027 H 1.09604 -1.28107 1.24971 H -1.27647 -2.12377 -0.34032 H 1.27648 2.12376 -0.34036 H 1.09623 1.28097 1.24965 H -1.09626 -1.28089 1.24966 H 1.56713 -0.00016 -1.47556 H -1.56712 0.00016 -1.47558 H -1.096 1.281 1.24972 H -1.27607 2.12399 -0.34023 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 1.070086 1.206315 0.178323 2 6 0 1.389800 -0.000120 -0.413896 3 6 0 1.069888 -1.206474 0.178377 4 6 0 -1.070103 -1.206304 0.178328 5 6 0 -1.389800 0.000122 -0.413920 6 6 0 -1.069880 1.206461 0.178383 7 1 0 1.276086 -2.123986 -0.340270 8 1 0 1.096039 -1.281067 1.249712 9 1 0 -1.276472 -2.123774 -0.340323 10 1 0 1.276483 2.123761 -0.340365 11 1 0 1.096227 1.280966 1.249653 12 1 0 -1.096264 -1.280893 1.249664 13 1 0 1.567134 -0.000156 -1.475559 14 1 0 -1.567116 0.000159 -1.475583 15 1 0 -1.095999 1.281002 1.249720 16 1 0 -1.276065 2.123994 -0.340228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412789 1.381456 0.000000 4 C 3.225080 2.802986 2.139990 0.000000 5 C 2.802980 2.779600 2.802990 1.381459 0.000000 6 C 2.139966 2.802973 3.225036 2.412765 1.381457 7 H 3.376726 2.128182 1.073937 2.572097 3.409429 8 H 2.708435 2.120074 1.074247 2.417773 3.254000 9 H 4.106680 3.409446 2.572137 1.073936 2.128190 10 H 1.073938 2.128172 3.376720 4.106683 3.409446 11 H 1.074245 2.120085 2.708446 3.468030 3.253977 12 H 3.468003 3.253970 2.417727 1.074248 2.120064 13 H 2.106646 1.076372 2.106647 3.338436 3.141742 14 H 3.338421 3.141741 3.338463 2.106656 1.076369 15 H 2.417725 3.253934 3.467907 2.708366 2.120064 16 H 2.572053 3.409417 4.106636 3.376715 2.128191 6 7 8 9 10 6 C 0.000000 7 H 4.106633 0.000000 8 H 3.467960 1.808583 0.000000 9 H 3.376714 2.552557 2.977780 0.000000 10 H 2.572151 4.247747 3.762148 4.955717 0.000000 11 H 2.417682 3.762167 2.562033 4.444094 1.808577 12 H 2.708370 2.977707 2.192303 1.808586 4.444073 13 H 3.338457 2.425746 3.047912 3.726205 2.425731 14 H 2.106659 3.726221 4.020096 2.425774 3.726186 15 H 1.074245 4.443962 3.371829 3.762088 2.977798 16 H 1.073935 4.955684 4.444011 4.247767 2.552548 11 12 13 14 15 11 H 0.000000 12 H 3.371963 0.000000 13 H 3.047919 4.020052 0.000000 14 H 4.020046 3.047912 3.134251 0.000000 15 H 2.192225 2.561895 4.020049 3.047916 0.000000 16 H 2.977614 3.762092 3.726228 2.425782 1.808589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349167 3.7587038 2.3801687 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8309271121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802488 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31743 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47396 1.61231 1.78589 Alpha virt. eigenvalues -- 1.84857 1.86658 1.97390 2.11065 2.63462 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342120 0.439225 -0.105802 -0.020008 -0.032993 0.081181 2 C 0.439225 5.281974 0.439231 -0.032992 -0.086029 -0.032995 3 C -0.105802 0.439231 5.342109 0.081177 -0.032993 -0.020010 4 C -0.020008 -0.032992 0.081177 5.342109 0.439229 -0.105810 5 C -0.032993 -0.086029 -0.032993 0.439229 5.281981 0.439227 6 C 0.081181 -0.032995 -0.020010 -0.105810 0.439227 5.342117 7 H 0.003247 -0.044226 0.392456 -0.009491 0.000417 0.000120 8 H 0.000909 -0.054303 0.395188 -0.016282 -0.000075 0.000332 9 H 0.000120 0.000417 -0.009490 0.392457 -0.044225 0.003247 10 H 0.392457 -0.044228 0.003247 0.000120 0.000417 -0.009490 11 H 0.395186 -0.054301 0.000909 0.000332 -0.000075 -0.016286 12 H 0.000332 -0.000075 -0.016283 0.395188 -0.054305 0.000909 13 H -0.043468 0.407756 -0.043467 0.000474 -0.000293 0.000474 14 H 0.000474 -0.000293 0.000474 -0.043465 0.407755 -0.043465 15 H -0.016285 -0.000075 0.000333 0.000909 -0.054305 0.395189 16 H -0.009493 0.000417 0.000120 0.003247 -0.044224 0.392456 7 8 9 10 11 12 1 C 0.003247 0.000909 0.000120 0.392457 0.395186 0.000332 2 C -0.044226 -0.054303 0.000417 -0.044228 -0.054301 -0.000075 3 C 0.392456 0.395188 -0.009490 0.003247 0.000909 -0.016283 4 C -0.009491 -0.016282 0.392457 0.000120 0.000332 0.395188 5 C 0.000417 -0.000075 -0.044225 0.000417 -0.000075 -0.054305 6 C 0.000120 0.000332 0.003247 -0.009490 -0.016286 0.000909 7 H 0.468341 -0.023486 -0.000081 -0.000059 -0.000029 0.000226 8 H -0.023486 0.477433 0.000226 -0.000029 0.001744 -0.001575 9 H -0.000081 0.000226 0.468338 -0.000001 -0.000004 -0.023486 10 H -0.000059 -0.000029 -0.000001 0.468344 -0.023487 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.023487 0.477432 -0.000069 12 H 0.000226 -0.001575 -0.023486 -0.000004 -0.000069 0.477433 13 H -0.002370 0.002374 -0.000007 -0.002370 0.002374 -0.000006 14 H -0.000007 -0.000006 -0.002369 -0.000007 -0.000006 0.002374 15 H -0.000004 -0.000069 -0.000029 0.000226 -0.001575 0.001745 16 H -0.000001 -0.000004 -0.000059 -0.000081 0.000226 -0.000029 13 14 15 16 1 C -0.043468 0.000474 -0.016285 -0.009493 2 C 0.407756 -0.000293 -0.000075 0.000417 3 C -0.043467 0.000474 0.000333 0.000120 4 C 0.000474 -0.043465 0.000909 0.003247 5 C -0.000293 0.407755 -0.054305 -0.044224 6 C 0.000474 -0.043465 0.395189 0.392456 7 H -0.002370 -0.000007 -0.000004 -0.000001 8 H 0.002374 -0.000006 -0.000069 -0.000004 9 H -0.000007 -0.002369 -0.000029 -0.000059 10 H -0.002370 -0.000007 0.000226 -0.000081 11 H 0.002374 -0.000006 -0.001575 0.000226 12 H -0.000006 0.002374 0.001745 -0.000029 13 H 0.469744 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469737 0.002374 -0.002369 15 H -0.000006 0.002374 0.477432 -0.023485 16 H -0.000007 -0.002369 -0.023485 0.468334 Mulliken charges: 1 1 C -0.427203 2 C -0.219503 3 C -0.427199 4 C -0.427195 5 C -0.219509 6 C -0.427197 7 H 0.214946 8 H 0.217624 9 H 0.214945 10 H 0.214943 11 H 0.217628 12 H 0.217626 13 H 0.208757 14 H 0.208759 15 H 0.217626 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010746 3 C 0.005372 4 C 0.005377 5 C -0.010750 6 C 0.005380 APT charges: 1 1 C -0.986073 2 C -0.350175 3 C -0.986066 4 C -0.986061 5 C -0.350183 6 C -0.986040 7 H 0.528898 8 H 0.410492 9 H 0.528912 10 H 0.528908 11 H 0.410487 12 H 0.410477 13 H 0.443525 14 H 0.443526 15 H 0.410471 16 H 0.528901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046679 2 C 0.093350 3 C -0.046675 4 C -0.046671 5 C 0.093343 6 C -0.046668 Electronic spatial extent (au): = 587.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7151 ZZ= -36.1433 XY= 0.0009 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1785 ZZ= 2.7504 XY= 0.0009 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= -0.0001 XXZ= -2.2487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1829 YYYY= -307.7759 ZZZZ= -89.1404 XXXY= 0.0063 XXXZ= -0.0003 YYYX= 0.0024 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -116.4717 XXZZ= -75.9975 YYZZ= -68.2319 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 2.288309271121D+02 E-N=-9.960073590878D+02 KE= 2.312134522655D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.558 0.002 74.158 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004664 -0.000006857 -0.000006570 2 6 0.000001785 -0.000002309 0.000013877 3 6 0.000004788 0.000006534 -0.000009883 4 6 -0.000004804 0.000011358 -0.000005652 5 6 -0.000000307 -0.000002822 0.000018289 6 6 -0.000000185 -0.000005718 -0.000012877 7 1 -0.000000030 0.000002029 -0.000000626 8 1 -0.000004560 0.000001286 0.000000881 9 1 0.000002549 0.000001068 -0.000001773 10 1 -0.000004619 -0.000001472 -0.000000701 11 1 0.000001001 -0.000002673 0.000001730 12 1 0.000001701 -0.000000443 0.000000064 13 1 -0.000004104 -0.000000073 0.000001938 14 1 0.000003294 0.000000658 0.000000510 15 1 0.000000497 0.000000423 0.000001585 16 1 -0.000001671 -0.000000990 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018289 RMS 0.000005239 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 0.2907 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 1.091059 1.203140 0.184972 2 6 0 1.389801 0.006440 -0.405598 3 6 0 1.048916 -1.209646 0.188323 4 6 0 -1.049130 -1.209480 0.188275 5 6 0 -1.389799 0.006682 -0.405622 6 6 0 -1.090852 1.203288 0.185033 7 1 0 1.275108 -2.123356 -0.330232 8 1 0 1.110325 -1.284384 1.259559 9 1 0 -1.275491 -2.123144 -0.330285 10 1 0 1.277466 2.124391 -0.333808 11 1 0 1.081938 1.277652 1.256399 12 1 0 -1.110551 -1.284207 1.259512 13 1 0 1.567137 0.002681 -1.467261 14 1 0 -1.567115 0.002996 -1.467285 15 1 0 -1.081714 1.277685 1.256468 16 1 0 -1.277040 2.124623 -0.333670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367519 0.000000 3 C 2.413156 1.395640 0.000000 4 C 3.225082 2.789181 2.098046 0.000000 5 C 2.816908 2.779600 2.789185 1.395643 0.000000 6 C 2.181912 2.816901 3.225038 2.413131 1.367519 7 H 3.371184 2.134214 1.074676 2.550706 3.412401 8 H 2.709776 2.125344 1.075595 2.411744 3.269603 9 H 4.114634 3.412416 2.550744 1.074674 2.134222 10 H 1.073585 2.122142 3.382404 4.098819 3.406487 11 H 1.074054 2.114946 2.707126 3.445020 3.238389 12 H 3.491220 3.269575 2.411701 1.075596 2.125334 13 H 2.097052 1.076379 2.116424 3.324904 3.141746 14 H 3.352042 3.141742 3.324929 2.116432 1.076376 15 H 2.423758 3.238350 3.444899 2.707044 2.114924 16 H 2.593456 3.406452 4.098768 3.382398 2.122161 6 7 8 9 10 6 C 0.000000 7 H 4.114588 0.000000 8 H 3.491175 1.805122 0.000000 9 H 3.371171 2.550599 2.987179 0.000000 10 H 2.593561 4.247749 3.766498 4.955719 0.000000 11 H 2.423710 3.757868 2.562196 4.431755 1.812169 12 H 2.709710 2.987111 2.220876 1.805125 4.456437 13 H 3.352080 2.428610 3.049716 3.727249 2.422866 14 H 2.097065 3.727264 4.032582 2.428639 3.725148 15 H 1.074053 4.431626 3.371831 3.757788 2.968437 16 H 1.073581 4.955684 4.456369 4.247769 2.554506 11 12 13 14 15 11 H 0.000000 12 H 3.371963 0.000000 13 H 3.046194 4.032541 0.000000 14 H 4.007578 3.049716 3.134252 0.000000 15 H 2.163651 2.562056 4.007586 3.046190 0.000000 16 H 2.968241 3.766440 3.725186 2.422917 1.812180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348463 3.7581063 2.3798969 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8278978443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000001 -0.000103 0.015680 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603909031 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 8.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.39D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011934713 -0.001155338 -0.000256293 2 6 -0.000094138 0.003550540 -0.000553348 3 6 -0.012684302 -0.002270822 0.001543492 4 6 0.012683679 -0.002268148 0.001548550 5 6 0.000096208 0.003549956 -0.000548614 6 6 -0.011930471 -0.001152556 -0.000261931 7 1 -0.000049296 0.000133710 0.000121326 8 1 0.000677917 -0.000140415 -0.000338681 9 1 0.000051921 0.000132702 0.000120228 10 1 0.000113129 -0.000069773 -0.000037977 11 1 -0.000639484 -0.000188882 -0.000493592 12 1 -0.000680895 -0.000141996 -0.000339486 13 1 0.000098297 0.000137783 0.000014667 14 1 -0.000098915 0.000138556 0.000013230 15 1 0.000640696 -0.000185925 -0.000493560 16 1 -0.000119060 -0.000069392 -0.000038013 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684302 RMS 0.003688357 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 = 0.000005162 at pt 1 Maximum DWI gradient std dev = 0.028734066 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 0.29069 # 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 1.111320 1.200735 0.183785 2 6 0 1.389479 0.012594 -0.406188 3 6 0 1.027020 -1.213191 0.190250 4 6 0 -1.027234 -1.213027 0.190206 5 6 0 -1.389475 0.012837 -0.406204 6 6 0 -1.111112 1.200894 0.183837 7 1 0 1.273900 -2.122481 -0.328288 8 1 0 1.123923 -1.287663 1.259810 9 1 0 -1.274248 -2.122265 -0.328358 10 1 0 1.280266 2.124888 -0.335073 11 1 0 1.068686 1.274465 1.253778 12 1 0 -1.124182 -1.287506 1.259762 13 1 0 1.569009 0.005291 -1.467368 14 1 0 -1.568996 0.005610 -1.467386 15 1 0 -1.068445 1.274533 1.253837 16 1 0 -1.279905 2.125114 -0.334947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355403 0.000000 3 C 2.415406 1.410555 0.000000 4 C 3.224857 2.774587 2.054254 0.000000 5 C 2.830754 2.778954 2.774590 1.410555 0.000000 6 C 2.222432 2.830749 3.224818 2.415386 1.355402 7 H 3.366365 2.139620 1.075471 2.528074 3.414559 8 H 2.711110 2.129962 1.076520 2.403559 3.283911 9 H 4.122567 3.414546 2.528083 1.075471 2.139625 10 H 1.073226 2.116310 3.388639 4.091718 3.404899 11 H 1.073378 2.109672 2.705783 3.422234 3.223322 12 H 3.513765 3.283922 2.403549 1.076521 2.129957 13 H 2.089227 1.076284 2.127475 3.312451 3.143048 14 H 3.367311 3.143050 3.312481 2.127485 1.076284 15 H 2.429370 3.223284 3.422128 2.705728 2.109662 16 H 2.615629 3.404912 4.091701 3.388631 2.116317 6 7 8 9 10 6 C 0.000000 7 H 4.122544 0.000000 8 H 3.513689 1.800408 0.000000 9 H 3.366354 2.548148 2.995006 0.000000 10 H 2.615669 4.247379 3.770093 4.956198 0.000000 11 H 2.429342 3.752904 2.562731 4.419307 1.814506 12 H 2.711074 2.994976 2.248104 1.800408 4.468703 13 H 3.367342 2.431462 3.050792 3.729336 2.420363 14 H 2.089234 3.729393 4.044992 2.431483 3.727166 15 H 1.073379 4.419208 3.372145 3.752856 2.960437 16 H 1.073225 4.956211 4.468634 4.247388 2.560171 11 12 13 14 15 11 H 0.000000 12 H 3.372300 0.000000 13 H 3.043972 4.044978 0.000000 14 H 3.996510 3.050794 3.138005 0.000000 15 H 2.137131 2.562652 3.996511 3.043973 0.000000 16 H 2.960326 3.770057 3.727243 2.420391 1.814508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5318273 3.7584874 2.3793108 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8126716272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000001 -0.000101 -0.000074 Rot= 1.000000 -0.000013 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=4724437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607024624 A.U. after 10 cycles NFock= 10 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=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.05D-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= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-12 4.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.021462168 -0.001798615 -0.000606497 2 6 -0.000430182 0.005727300 -0.000993319 3 6 -0.023659860 -0.003746288 0.002388227 4 6 0.023659959 -0.003750426 0.002390255 5 6 0.000431455 0.005727286 -0.000990627 6 6 -0.021462662 -0.001793127 -0.000607452 7 1 -0.000225140 0.000178297 0.000196974 8 1 0.001110252 -0.000269016 -0.000355338 9 1 0.000225515 0.000178109 0.000196395 10 1 0.000399752 -0.000016100 -0.000062150 11 1 -0.001073423 -0.000299474 -0.000573887 12 1 -0.001110573 -0.000269315 -0.000356067 13 1 0.000226231 0.000222941 0.000005314 14 1 -0.000226491 0.000222898 0.000005602 15 1 0.001073335 -0.000298834 -0.000574464 16 1 -0.000400337 -0.000015637 -0.000062968 ------------------------------------------------------------------- Cartesian Forces: Max 0.023659959 RMS 0.006711743 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 = 0.000014028 at pt 27 Maximum DWI gradient std dev = 0.018451117 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 0.58128 # 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 1.131354 1.199008 0.182965 2 6 0 1.388937 0.017886 -0.407071 3 6 0 1.004512 -1.216568 0.192190 4 6 0 -1.004726 -1.216409 0.192146 5 6 0 -1.388931 0.018129 -0.407085 6 6 0 -1.131146 1.199172 0.183017 7 1 0 1.270761 -2.121367 -0.326466 8 1 0 1.135842 -1.290799 1.259095 9 1 0 -1.271106 -2.121151 -0.326540 10 1 0 1.285914 2.125443 -0.335819 11 1 0 1.057065 1.271564 1.250737 12 1 0 -1.136104 -1.290645 1.259045 13 1 0 1.571853 0.007413 -1.467513 14 1 0 -1.571842 0.007731 -1.467528 15 1 0 -1.056826 1.271637 1.250793 16 1 0 -1.285556 2.125670 -0.335699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345192 0.000000 3 C 2.418922 1.425052 0.000000 4 C 3.224463 2.759016 2.009238 0.000000 5 C 2.845079 2.777868 2.759018 1.425052 0.000000 6 C 2.262500 2.845076 3.224426 2.418904 1.345190 7 H 3.362120 2.144031 1.076361 2.503148 3.414367 8 H 2.712418 2.133734 1.077518 2.392894 3.296047 9 H 4.129754 3.414351 2.503156 1.076361 2.144035 10 H 1.072990 2.111276 3.395146 4.085799 3.405973 11 H 1.072809 2.104798 2.704457 3.400236 3.209731 12 H 3.535207 3.296062 2.392887 1.077518 2.133729 13 H 2.082791 1.076153 2.138835 3.300146 3.144974 14 H 3.383865 3.144978 3.300178 2.138845 1.076152 15 H 2.435911 3.209698 3.400136 2.704407 2.104789 16 H 2.639918 3.405988 4.085784 3.395140 2.111282 6 7 8 9 10 6 C 0.000000 7 H 4.129735 0.000000 8 H 3.535128 1.795007 0.000000 9 H 3.362110 2.541866 2.999520 0.000000 10 H 2.639952 4.246847 3.773192 4.957015 0.000000 11 H 2.435885 3.747695 2.563587 4.406666 1.816217 12 H 2.712388 2.999490 2.271946 1.795006 4.481006 13 H 3.383894 2.433999 3.051204 3.730283 2.418376 14 H 2.082797 3.730345 4.056132 2.434016 3.732591 15 H 1.072810 4.406573 3.372527 3.747654 2.955462 16 H 1.072989 4.957031 4.480936 4.246855 2.571469 11 12 13 14 15 11 H 0.000000 12 H 3.372681 0.000000 13 H 3.041705 4.056119 0.000000 14 H 3.987154 3.051205 3.143695 0.000000 15 H 2.113891 2.563521 3.987155 3.041705 0.000000 16 H 2.955359 3.773161 3.732666 2.418400 1.816218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5274990 3.7588895 2.3784009 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7939298175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000091 -0.000115 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611644844 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 7.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.027689891 -0.001575203 -0.000479107 2 6 -0.000945469 0.006295406 -0.001569259 3 6 -0.031698692 -0.004501733 0.002915628 4 6 0.031698666 -0.004507531 0.002917037 5 6 0.000946544 0.006295359 -0.001566620 6 6 -0.027690551 -0.001568668 -0.000480067 7 1 -0.000541908 0.000209744 0.000225528 8 1 0.001201007 -0.000342758 -0.000419365 9 1 0.000542281 0.000209722 0.000225195 10 1 0.000889253 0.000032404 -0.000031804 11 1 -0.001185395 -0.000336115 -0.000637570 12 1 -0.001201256 -0.000342982 -0.000419489 13 1 0.000397553 0.000217749 -0.000005148 14 1 -0.000397749 0.000217740 -0.000004894 15 1 0.001185133 -0.000335617 -0.000637734 16 1 -0.000889308 0.000032485 -0.000032331 ------------------------------------------------------------------- Cartesian Forces: Max 0.031698692 RMS 0.008782286 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 = 0.000014314 at pt 28 Maximum DWI gradient std dev = 0.011109763 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 0.87187 # 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 1.151158 1.197956 0.182519 2 6 0 1.388106 0.022169 -0.408196 3 6 0 0.981471 -1.219625 0.194058 4 6 0 -0.981684 -1.219470 0.194016 5 6 0 -1.388100 0.022411 -0.408208 6 6 0 -1.150950 1.198124 0.182570 7 1 0 1.265119 -2.120095 -0.324857 8 1 0 1.145279 -1.293753 1.257505 9 1 0 -1.265461 -2.119879 -0.324934 10 1 0 1.295168 2.126096 -0.335966 11 1 0 1.047629 1.269119 1.247471 12 1 0 -1.145542 -1.293601 1.257455 13 1 0 1.575607 0.008814 -1.467661 14 1 0 -1.575598 0.009132 -1.467675 15 1 0 -1.047392 1.269195 1.247525 16 1 0 -1.294810 2.126323 -0.335849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336998 0.000000 3 C 2.423556 1.438790 0.000000 4 C 3.223833 2.742305 1.963155 0.000000 5 C 2.859842 2.776206 2.742307 1.438790 0.000000 6 C 2.302109 2.859840 3.223796 2.423539 1.336996 7 H 3.358553 2.147409 1.077300 2.475576 3.411283 8 H 2.713714 2.136628 1.078540 2.379180 3.305283 9 H 4.135890 3.411264 2.475583 1.077299 2.147413 10 H 1.072850 2.107216 3.401938 4.081390 3.410372 11 H 1.072336 2.100486 2.703313 3.379491 3.198176 12 H 3.555021 3.305302 2.379174 1.078540 2.136623 13 H 2.077814 1.076012 2.150202 3.287794 3.147409 14 H 3.401711 3.147413 3.287826 2.150212 1.076011 15 H 2.443960 3.198146 3.379394 2.703267 2.100478 16 H 2.667083 3.410386 4.081375 3.401931 2.107222 6 7 8 9 10 6 C 0.000000 7 H 4.135873 0.000000 8 H 3.554941 1.789154 0.000000 9 H 3.358544 2.530580 2.999710 0.000000 10 H 2.667116 4.246311 3.775842 4.958351 0.000000 11 H 2.443933 3.742497 2.564751 4.394104 1.817403 12 H 2.713688 2.999682 2.290821 1.789153 4.493371 13 H 3.401740 2.436115 3.050966 3.729454 2.417077 14 H 2.077819 3.729519 4.065376 2.436130 3.742138 15 H 1.072337 4.394016 3.372923 3.742460 2.954541 16 H 1.072850 4.958369 4.493299 4.246318 2.589978 11 12 13 14 15 11 H 0.000000 12 H 3.373075 0.000000 13 H 3.039584 4.065365 0.000000 14 H 3.980063 3.050966 3.151205 0.000000 15 H 2.095022 2.564694 3.980066 3.039584 0.000000 16 H 2.954441 3.775815 3.742210 2.417099 1.817404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5222296 3.7593262 2.3772738 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7762578386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000084 -0.000144 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617207310 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-05 9.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 3.77D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.030983934 -0.000923073 -0.000107093 2 6 -0.001574693 0.005639337 -0.002044904 3 6 -0.036519496 -0.004489795 0.003060489 4 6 0.036519418 -0.004496381 0.003061991 5 6 0.001575524 0.005639152 -0.002042386 6 6 -0.030984450 -0.000916253 -0.000107682 7 1 -0.000959897 0.000230133 0.000213298 8 1 0.001001163 -0.000365866 -0.000498211 9 1 0.000960231 0.000230026 0.000213027 10 1 0.001518697 0.000074183 0.000035614 11 1 -0.001041520 -0.000298321 -0.000653359 12 1 -0.001001348 -0.000366082 -0.000498317 13 1 0.000558068 0.000133214 -0.000007193 14 1 -0.000558240 0.000133233 -0.000006964 15 1 0.001041198 -0.000297868 -0.000653458 16 1 -0.001518590 0.000074359 0.000035147 ------------------------------------------------------------------- Cartesian Forces: Max 0.036519496 RMS 0.009935654 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 = 0.000011949 at pt 33 Maximum DWI gradient std dev = 0.007748772 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 1.16245 # 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 1.170761 1.197470 0.182403 2 6 0 1.386939 0.025441 -0.409485 3 6 0 0.958126 -1.222245 0.195791 4 6 0 -0.958340 -1.222093 0.195750 5 6 0 -1.386932 0.025683 -0.409495 6 6 0 -1.170553 1.197642 0.182454 7 1 0 1.256712 -2.118728 -0.323547 8 1 0 1.151800 -1.296498 1.255194 9 1 0 -1.257052 -2.118513 -0.323626 10 1 0 1.308586 2.126818 -0.335480 11 1 0 1.040635 1.267310 1.244151 12 1 0 -1.152066 -1.296348 1.255143 13 1 0 1.580141 0.009308 -1.467755 14 1 0 -1.580133 0.009627 -1.467766 15 1 0 -1.040400 1.267389 1.244205 16 1 0 -1.308226 2.127048 -0.335367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330683 0.000000 3 C 2.429076 1.451536 0.000000 4 C 3.222969 2.724515 1.916465 0.000000 5 C 2.874930 2.773871 2.724517 1.451537 0.000000 6 C 2.341314 2.874928 3.222934 2.429060 1.330682 7 H 3.355673 2.149838 1.078215 2.445419 3.405105 8 H 2.714980 2.138683 1.079517 2.362340 3.311271 9 H 4.140782 3.405084 2.445425 1.078215 2.149841 10 H 1.072795 2.104140 3.409002 4.078770 3.418489 11 H 1.071970 2.096825 2.702544 3.360383 3.188929 12 H 3.572873 3.311292 2.362335 1.079517 2.138679 13 H 2.074209 1.075882 2.161252 3.275283 3.150191 14 H 3.420738 3.150195 3.275315 2.161261 1.075882 15 H 2.453884 3.188903 3.360291 2.702502 2.096818 16 H 2.697699 3.418503 4.078755 3.408996 2.104145 6 7 8 9 10 6 C 0.000000 7 H 4.140768 0.000000 8 H 3.572791 1.783113 0.000000 9 H 3.355664 2.513764 2.995154 0.000000 10 H 2.697732 4.245880 3.778085 4.960391 0.000000 11 H 2.453856 3.737595 2.566240 4.381904 1.818183 12 H 2.714956 2.995126 2.303866 1.783112 4.505880 13 H 3.420767 2.437694 3.050091 3.726435 2.416534 14 H 2.074214 3.726503 4.072338 2.437707 3.756231 15 H 1.071970 4.381821 3.373334 3.737561 2.958337 16 H 1.072794 4.960409 4.505805 4.245885 2.616812 11 12 13 14 15 11 H 0.000000 12 H 3.373484 0.000000 13 H 3.037773 4.072329 0.000000 14 H 3.975511 3.050090 3.160274 0.000000 15 H 2.081036 2.566191 3.975516 3.037773 0.000000 16 H 2.958239 3.778061 3.756300 2.416554 1.818184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165931 3.7595348 2.3759677 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7651486716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000079 -0.000160 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623236336 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 6.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 7.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 8.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 3.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032131800 -0.000254411 0.000301886 2 6 -0.002238277 0.004381292 -0.002297822 3 6 -0.038437295 -0.003895676 0.002884384 4 6 0.038437246 -0.003902564 0.002885912 5 6 0.002238818 0.004380970 -0.002295417 6 6 -0.032132160 -0.000247592 0.000301544 7 1 -0.001378505 0.000235325 0.000172048 8 1 0.000634012 -0.000355097 -0.000556007 9 1 0.001378813 0.000235140 0.000171821 10 1 0.002189521 0.000094563 0.000117823 11 1 -0.000748959 -0.000205923 -0.000628123 12 1 -0.000634157 -0.000355350 -0.000556094 13 1 0.000678333 -0.000000045 0.000004304 14 1 -0.000678482 -0.000000006 0.000004514 15 1 0.000748641 -0.000205481 -0.000628179 16 1 -0.002189350 0.000094856 0.000117408 ------------------------------------------------------------------- Cartesian Forces: Max 0.038437295 RMS 0.010352428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009530 at pt 45 Maximum DWI gradient std dev = 0.005994711 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 1.45303 # 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 1.190247 1.197386 0.182557 2 6 0 1.385403 0.027787 -0.410848 3 6 0 0.934782 -1.224342 0.197337 4 6 0 -0.934996 -1.224195 0.197296 5 6 0 -1.385396 0.028029 -0.410857 6 6 0 -1.190040 1.197563 0.182607 7 1 0 1.245672 -2.117305 -0.322591 8 1 0 1.155301 -1.299023 1.252351 9 1 0 -1.246010 -2.117092 -0.322671 10 1 0 1.326520 2.127500 -0.334388 11 1 0 1.036163 1.266286 1.240893 12 1 0 -1.155567 -1.298875 1.252300 13 1 0 1.585303 0.008777 -1.467716 14 1 0 -1.585297 0.009096 -1.467727 15 1 0 -1.035930 1.266368 1.240947 16 1 0 -1.326158 2.127732 -0.334278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325962 0.000000 3 C 2.435210 1.463139 0.000000 4 C 3.221945 2.705836 1.869778 0.000000 5 C 2.890238 2.770799 2.705838 1.463139 0.000000 6 C 2.380287 2.890237 3.221911 2.435194 1.325961 7 H 3.353420 2.151450 1.079056 2.413140 3.395993 8 H 2.716200 2.140001 1.080398 2.342665 3.313981 9 H 4.144438 3.395970 2.413144 1.079056 2.151453 10 H 1.072807 2.101929 3.416289 4.078112 3.430468 11 H 1.071711 2.093823 2.702316 3.343210 3.182060 12 H 3.588664 3.314003 2.342661 1.080398 2.139996 13 H 2.071778 1.075776 2.171672 3.262575 3.153153 14 H 3.440801 3.153157 3.262607 2.171681 1.075775 15 H 2.465931 3.182037 3.343122 2.702276 2.093816 16 H 2.732208 3.430480 4.078096 3.416283 2.101934 6 7 8 9 10 6 C 0.000000 7 H 4.144426 0.000000 8 H 3.588581 1.777131 0.000000 9 H 3.353412 2.491682 2.986005 0.000000 10 H 2.732241 4.245591 3.779963 4.963326 0.000000 11 H 2.465902 3.733238 2.568100 4.370388 1.818656 12 H 2.716179 2.985977 2.310868 1.777131 4.518669 13 H 3.440830 2.438624 3.048608 3.721126 2.416690 14 H 2.071783 3.721196 4.076870 2.438635 3.775019 15 H 1.071712 4.370310 3.373849 3.733207 2.967220 16 H 1.072806 4.963344 4.518593 4.245596 2.652678 11 12 13 14 15 11 H 0.000000 12 H 3.373997 0.000000 13 H 3.036355 4.076863 0.000000 14 H 3.973562 3.048606 3.170600 0.000000 15 H 2.072093 2.568056 3.973570 3.036355 0.000000 16 H 2.967122 3.779942 3.775085 2.416708 1.818656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112556 3.7590214 2.3744418 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7654313908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000080 -0.000164 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629375136 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 6.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031885721 0.000198589 0.000629198 2 6 -0.002844124 0.003011415 -0.002312752 3 6 -0.037926307 -0.002965810 0.002494485 4 6 0.037926340 -0.002972606 0.002495962 5 6 0.002844393 0.003010967 -0.002310454 6 6 -0.031885966 0.000205228 0.000629016 7 1 -0.001700355 0.000231592 0.000116705 8 1 0.000228680 -0.000324316 -0.000576798 9 1 0.001700636 0.000231351 0.000116508 10 1 0.002814180 0.000080718 0.000195456 11 1 -0.000403298 -0.000083035 -0.000576798 12 1 -0.000228790 -0.000324621 -0.000576869 13 1 0.000748666 -0.000149030 0.000028941 14 1 -0.000748795 -0.000148979 0.000029132 15 1 0.000403016 -0.000082589 -0.000576822 16 1 -0.002813997 0.000081124 0.000195088 ------------------------------------------------------------------- Cartesian Forces: Max 0.037926340 RMS 0.010217614 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= -0.0018574088 Current lowest Hessian eigenvalue = 0.0005946487 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007361 at pt 33 Maximum DWI gradient std dev = 0.004788177 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 1.74360 # 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 1.209784 1.197530 0.182916 2 6 0 1.383493 0.029342 -0.412205 3 6 0 0.911797 -1.225866 0.198659 4 6 0 -0.912011 -1.225723 0.198619 5 6 0 -1.383486 0.029583 -0.412213 6 6 0 -1.209577 1.197711 0.182967 7 1 0 1.232485 -2.115816 -0.322012 8 1 0 1.156000 -1.301322 1.249166 9 1 0 -1.232821 -2.115604 -0.322094 10 1 0 1.349198 2.127957 -0.332754 11 1 0 1.034173 1.266160 1.237755 12 1 0 -1.156267 -1.301175 1.249114 13 1 0 1.590953 0.007175 -1.467472 14 1 0 -1.590947 0.007494 -1.467480 15 1 0 -1.033942 1.266246 1.237808 16 1 0 -1.348836 2.128192 -0.332646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322501 0.000000 3 C 2.441699 1.473499 0.000000 4 C 3.220934 2.686565 1.823807 0.000000 5 C 2.905741 2.766979 2.686567 1.473499 0.000000 6 C 2.419362 2.905741 3.220901 2.441685 1.322500 7 H 3.351676 2.152357 1.079791 2.379534 3.384402 8 H 2.717360 2.140695 1.081154 2.320783 3.313681 9 H 4.147073 3.384378 2.379538 1.079791 2.152359 10 H 1.072868 2.100398 3.423719 4.079533 3.446309 11 H 1.071557 2.091438 2.702756 3.328200 3.177513 12 H 3.602570 3.313705 2.320779 1.081154 2.140691 13 H 2.070270 1.075694 2.181200 3.249726 3.156162 14 H 3.461805 3.156165 3.249758 2.181208 1.075694 15 H 2.480288 3.177494 3.328115 2.702719 2.091431 16 H 2.771006 3.446320 4.079516 3.423713 2.100402 6 7 8 9 10 6 C 0.000000 7 H 4.147063 0.000000 8 H 3.602486 1.771398 0.000000 9 H 3.351669 2.465307 2.972941 0.000000 10 H 2.771039 4.245391 3.781501 4.967368 0.000000 11 H 2.480258 3.729606 2.570396 4.359899 1.818910 12 H 2.717342 2.972914 2.312267 1.771398 4.531955 13 H 3.461834 2.438783 3.046550 3.713728 2.417384 14 H 2.070274 3.713800 4.079079 2.438793 3.798476 15 H 1.071557 4.359825 3.374667 3.729578 2.981370 16 H 1.072868 4.967387 4.531876 4.245395 2.698034 11 12 13 14 15 11 H 0.000000 12 H 3.374814 0.000000 13 H 3.035341 4.079073 0.000000 14 H 3.974141 3.046547 3.181900 0.000000 15 H 2.068115 2.570358 3.974150 3.035341 0.000000 16 H 2.981273 3.781483 3.798539 2.417401 1.818911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068586 3.7570043 2.3725325 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7783989090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000084 -0.000158 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635361668 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 6.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.92D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030799363 0.000376983 0.000839554 2 6 -0.003299401 0.001800035 -0.002138880 3 6 -0.035425009 -0.001912537 0.001994946 4 6 0.035425149 -0.001918928 0.001996293 5 6 0.003299451 0.001799487 -0.002136683 6 6 -0.030799550 0.000383336 0.000839476 7 1 -0.001861048 0.000227609 0.000059496 8 1 -0.000118182 -0.000281037 -0.000560919 9 1 0.001861302 0.000227342 0.000059315 10 1 0.003331564 0.000027190 0.000256364 11 1 -0.000066033 0.000048849 -0.000513985 12 1 0.000118101 -0.000281391 -0.000560977 13 1 0.000771159 -0.000286995 0.000061887 14 1 -0.000771271 -0.000286938 0.000062060 15 1 0.000065799 0.000049301 -0.000513984 16 1 -0.003331396 0.000027695 0.000256036 ------------------------------------------------------------------- Cartesian Forces: Max 0.035425149 RMS 0.009675536 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 = 0.000005803 at pt 33 Maximum DWI gradient std dev = 0.003974719 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 2.03418 # 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 1.229633 1.197743 0.183431 2 6 0 1.381236 0.030246 -0.413501 3 6 0 0.889589 -1.226794 0.199738 4 6 0 -0.889802 -1.226655 0.199699 5 6 0 -1.381229 0.030487 -0.413507 6 6 0 -1.229426 1.197928 0.183482 7 1 0 1.217901 -2.114200 -0.321810 8 1 0 1.154378 -1.303370 1.245804 9 1 0 -1.218235 -2.113990 -0.321893 10 1 0 1.376835 2.127948 -0.330666 11 1 0 1.034606 1.267017 1.234748 12 1 0 -1.154646 -1.303226 1.245753 13 1 0 1.596979 0.004511 -1.466962 14 1 0 -1.596974 0.004831 -1.466970 15 1 0 -1.034377 1.267106 1.234801 16 1 0 -1.376471 2.128188 -0.330560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319986 0.000000 3 C 2.448321 1.482541 0.000000 4 C 3.220245 2.667101 1.779391 0.000000 5 C 2.921545 2.762465 2.667103 1.482541 0.000000 6 C 2.459059 2.921545 3.220212 2.448308 1.319985 7 H 3.350279 2.152610 1.080412 2.345660 3.370989 8 H 2.718431 2.140861 1.081773 2.297585 3.310859 9 H 4.149095 3.370963 2.345663 1.080412 2.152612 10 H 1.072961 2.099342 3.431185 4.083172 3.465995 11 H 1.071495 2.089612 2.703954 3.315580 3.175218 12 H 3.614991 3.310886 2.297582 1.081773 2.140858 13 H 2.069431 1.075634 2.189612 3.236914 3.159140 14 H 3.483759 3.159142 3.236944 2.189620 1.075634 15 H 2.497184 3.175202 3.315500 2.703920 2.089607 16 H 2.814550 3.466005 4.083154 3.431179 2.099346 6 7 8 9 10 6 C 0.000000 7 H 4.149087 0.000000 8 H 3.614905 1.766039 0.000000 9 H 3.350273 2.436137 2.957038 0.000000 10 H 2.814584 4.245133 3.782683 4.972776 0.000000 11 H 2.497153 3.726808 2.573199 4.350820 1.819023 12 H 2.718416 2.957010 2.309023 1.766039 4.546036 13 H 3.483788 2.438034 3.043937 3.704681 2.418392 14 H 2.069436 3.704754 4.079274 2.438042 3.826533 15 H 1.071495 4.350750 3.376109 3.726783 3.000946 16 H 1.072961 4.972795 4.545955 4.245137 2.753306 11 12 13 14 15 11 H 0.000000 12 H 3.376254 0.000000 13 H 3.034703 4.079269 0.000000 14 H 3.977136 3.043934 3.193953 0.000000 15 H 2.068982 2.573168 3.977148 3.034703 0.000000 16 H 3.000849 3.782667 3.826594 2.418407 1.819024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039596 3.7523509 2.3699198 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7995003795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000091 -0.000145 Rot= 1.000000 -0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640998733 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 5.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-10 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 3.10D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029224420 0.000321699 0.000942621 2 6 -0.003518696 0.000857730 -0.001849153 3 6 -0.031308084 -0.000893213 0.001469139 4 6 0.031308332 -0.000898942 0.001470287 5 6 0.003518593 0.000857127 -0.001847060 6 6 -0.029224595 0.000327703 0.000942615 7 1 -0.001836439 0.000227798 0.000008404 8 1 -0.000351638 -0.000227977 -0.000515020 9 1 0.001836668 0.000227536 0.000008227 10 1 0.003704252 -0.000063731 0.000295628 11 1 0.000233156 0.000173264 -0.000449017 12 1 0.000351583 -0.000228366 -0.000515068 13 1 0.000752956 -0.000395629 0.000095952 14 1 -0.000753053 -0.000395569 0.000096108 15 1 -0.000233339 0.000173720 -0.000448997 16 1 -0.003704116 -0.000063150 0.000295333 ------------------------------------------------------------------- Cartesian Forces: Max 0.031308332 RMS 0.008835207 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 = 0.000004730 at pt 33 Maximum DWI gradient std dev = 0.003554367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 2.32476 # 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 1.250143 1.197889 0.184070 2 6 0 1.378709 0.030631 -0.414700 3 6 0 0.868688 -1.227121 0.200566 4 6 0 -0.868902 -1.226986 0.200528 5 6 0 -1.378702 0.030872 -0.414705 6 6 0 -1.249936 1.198078 0.184120 7 1 0 1.202855 -2.112373 -0.321971 8 1 0 1.151091 -1.305107 1.242410 9 1 0 -1.203187 -2.112165 -0.322055 10 1 0 1.409695 2.127184 -0.328217 11 1 0 1.037484 1.268929 1.231863 12 1 0 -1.151359 -1.304967 1.242357 13 1 0 1.603301 0.000839 -1.466160 14 1 0 -1.603297 0.001159 -1.466166 15 1 0 -1.037256 1.269022 1.231917 16 1 0 -1.409331 2.127429 -0.328114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318160 0.000000 3 C 2.454883 1.490172 0.000000 4 C 3.220348 2.647991 1.737590 0.000000 5 C 2.937905 2.757411 2.647993 1.490172 0.000000 6 C 2.500079 2.937906 3.220315 2.454871 1.318159 7 H 3.349052 2.152206 1.080918 2.312810 3.356565 8 H 2.719354 2.140565 1.082253 2.274201 3.306164 9 H 4.151078 3.356538 2.312813 1.080917 2.152207 10 H 1.073072 2.098565 3.438555 4.089258 3.489580 11 H 1.071514 2.088298 2.705981 3.305684 3.175206 12 H 3.626496 3.306192 2.274199 1.082253 2.140562 13 H 2.069035 1.075591 2.196705 3.224467 3.162088 14 H 3.506788 3.162089 3.224496 2.196712 1.075591 15 H 2.516990 3.175193 3.305607 2.705949 2.088293 16 H 2.863420 3.489588 4.089239 3.438550 2.098568 6 7 8 9 10 6 C 0.000000 7 H 4.151072 0.000000 8 H 3.626409 1.761148 0.000000 9 H 3.349046 2.406041 2.939646 0.000000 10 H 2.863454 4.244605 3.783434 4.979887 0.000000 11 H 2.516958 3.724909 2.576563 4.343624 1.819064 12 H 2.719341 2.939617 2.302450 1.761148 4.561290 13 H 3.506817 2.436224 3.040779 3.694609 2.419451 14 H 2.069039 3.694684 4.077912 2.436231 3.859149 15 H 1.071514 4.343558 3.378626 3.724888 3.026224 16 H 1.073072 4.979907 4.561207 4.244607 2.819026 11 12 13 14 15 11 H 0.000000 12 H 3.378770 0.000000 13 H 3.034391 4.077910 0.000000 14 H 3.982503 3.040775 3.206598 0.000000 15 H 2.074741 2.576538 3.982518 3.034391 0.000000 16 H 3.026128 3.783421 3.859208 2.419465 1.819065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030164 3.7435042 2.3660961 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8163536928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000099 -0.000130 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646139180 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.83D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027361227 0.000111665 0.000961948 2 6 -0.003428222 0.000211121 -0.001515657 3 6 -0.025956352 -0.000017555 0.000978948 4 6 0.025956694 -0.000022428 0.000979839 5 6 0.003428029 0.000210526 -0.001513677 6 6 -0.027361419 0.000117279 0.000961997 7 1 -0.001639393 0.000230188 -0.000031692 8 1 -0.000454061 -0.000166273 -0.000446168 9 1 0.001639600 0.000229960 -0.000031875 10 1 0.003909743 -0.000183674 0.000313756 11 1 0.000485919 0.000277889 -0.000385767 12 1 0.000454026 -0.000166677 -0.000446214 13 1 0.000702485 -0.000463689 0.000123332 14 1 -0.000702570 -0.000463628 0.000123474 15 1 -0.000486055 0.000278342 -0.000385734 16 1 -0.003909651 -0.000183045 0.000313490 ------------------------------------------------------------------- Cartesian Forces: Max 0.027361419 RMS 0.007794631 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 = 0.000003909 at pt 29 Maximum DWI gradient std dev = 0.003544276 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 2.61529 # 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 1.271712 1.197854 0.184814 2 6 0 1.376071 0.030623 -0.415796 3 6 0 0.849796 -1.226859 0.201147 4 6 0 -0.850009 -1.226728 0.201110 5 6 0 -1.376065 0.030863 -0.415799 6 6 0 -1.271505 1.198047 0.184865 7 1 0 1.188425 -2.110265 -0.322462 8 1 0 1.146921 -1.306423 1.239128 9 1 0 -1.188755 -2.110060 -0.322549 10 1 0 1.448026 2.125338 -0.325506 11 1 0 1.042992 1.271948 1.229099 12 1 0 -1.147189 -1.306287 1.239076 13 1 0 1.609848 -0.003733 -1.465079 14 1 0 -1.609845 -0.003412 -1.465084 15 1 0 -1.042766 1.272045 1.229152 16 1 0 -1.447661 2.125589 -0.325406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316834 0.000000 3 C 2.461202 1.496277 0.000000 4 C 3.221888 2.630007 1.699805 0.000000 5 C 2.955220 2.752136 2.630009 1.496278 0.000000 6 C 2.543217 2.955222 3.221856 2.461190 1.316833 7 H 3.347823 2.151122 1.081315 2.282538 3.342118 8 H 2.720029 2.139855 1.082598 2.252013 3.300391 9 H 4.153746 3.342088 2.282541 1.081315 2.151123 10 H 1.073191 2.097894 3.445645 4.098126 3.517167 11 H 1.071603 2.087464 2.708883 3.299030 3.177707 12 H 3.637757 3.300420 2.252011 1.082598 2.139852 13 H 2.068887 1.075559 2.202277 3.212912 3.165101 14 H 3.531087 3.165101 3.212940 2.202284 1.075558 15 H 2.540267 3.177697 3.298956 2.708855 2.087460 16 H 2.918219 3.517174 4.098106 3.445639 2.097897 6 7 8 9 10 6 C 0.000000 7 H 4.153742 0.000000 8 H 3.637668 1.756830 0.000000 9 H 3.347818 2.377180 2.922336 0.000000 10 H 2.918252 4.243552 3.783614 4.989110 0.000000 11 H 2.540233 3.723957 2.580484 4.338926 1.819100 12 H 2.720020 2.922306 2.294110 1.756829 4.578112 13 H 3.531117 2.433238 3.037111 3.684314 2.420280 14 H 2.068890 3.684390 4.075581 2.433243 3.896253 15 H 1.071604 4.338864 3.382799 3.723939 3.057633 16 H 1.073191 4.989129 4.578026 4.243555 2.895687 11 12 13 14 15 11 H 0.000000 12 H 3.382941 0.000000 13 H 3.034350 4.075580 0.000000 14 H 3.990327 3.037106 3.219694 0.000000 15 H 2.085758 2.580465 3.990345 3.034350 0.000000 16 H 3.057538 3.783604 3.896309 2.420292 1.819101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043781 3.7284618 2.3603543 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8070524114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000106 -0.000112 Rot= 1.000000 0.000008 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=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) = -231.650689256 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 2.61D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025316055 -0.000169092 0.000919536 2 6 -0.002975738 -0.000151691 -0.001198907 3 6 -0.019881385 0.000642147 0.000569517 4 6 0.019881794 0.000638246 0.000570113 5 6 0.002975511 -0.000152205 -0.001197057 6 6 -0.025316280 -0.000163897 0.000919635 7 1 -0.001315221 0.000228101 -0.000057215 8 1 -0.000438291 -0.000098515 -0.000361007 9 1 0.001315410 0.000227928 -0.000057409 10 1 0.003934099 -0.000318756 0.000314483 11 1 0.000694424 0.000352532 -0.000324199 12 1 0.000438270 -0.000098915 -0.000361056 13 1 0.000628457 -0.000485407 0.000136676 14 1 -0.000628530 -0.000485346 0.000136803 15 1 -0.000694519 0.000352977 -0.000324158 16 1 -0.003934057 -0.000318110 0.000314245 ------------------------------------------------------------------- Cartesian Forces: Max 0.025316280 RMS 0.006668528 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 = 0.000003030 at pt 28 Maximum DWI gradient std dev = 0.003935562 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 2.90573 # 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 1.294667 1.197544 0.185653 2 6 0 1.373621 0.030354 -0.416802 3 6 0 0.833769 -1.226050 0.201499 4 6 0 -0.833982 -1.225922 0.201462 5 6 0 -1.373614 0.030593 -0.416804 6 6 0 -1.294461 1.197742 0.185704 7 1 0 1.175766 -2.107873 -0.323208 8 1 0 1.142714 -1.307161 1.236134 9 1 0 -1.176094 -2.107669 -0.323297 10 1 0 1.491718 2.122093 -0.322648 11 1 0 1.051485 1.276049 1.226498 12 1 0 -1.142983 -1.307029 1.236081 13 1 0 1.616520 -0.008987 -1.463809 14 1 0 -1.616517 -0.008665 -1.463813 15 1 0 -1.051259 1.276151 1.226552 16 1 0 -1.491352 2.122351 -0.322550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315872 0.000000 3 C 2.467081 1.500761 0.000000 4 C 3.225614 2.614190 1.667751 0.000000 5 C 2.973963 2.747235 2.614190 1.500762 0.000000 6 C 2.589128 2.973965 3.225583 2.467071 1.315871 7 H 3.346470 2.149400 1.081615 2.256591 3.328834 8 H 2.720322 2.138799 1.082819 2.232594 3.294495 9 H 4.157900 3.328803 2.256593 1.081615 2.149401 10 H 1.073308 2.097185 3.452201 4.110082 3.548713 11 H 1.071755 2.087094 2.712660 3.296292 3.183191 12 H 3.649442 3.294527 2.232592 1.082819 2.138797 13 H 2.068823 1.075533 2.206171 3.202970 3.168389 14 H 3.556779 3.168387 3.202997 2.206177 1.075533 15 H 2.567688 3.183184 3.296222 2.712635 2.087090 16 H 2.979168 3.548719 4.110062 3.452196 2.097188 6 7 8 9 10 6 C 0.000000 7 H 4.157897 0.000000 8 H 3.649352 1.753220 0.000000 9 H 3.346467 2.351860 2.906804 0.000000 10 H 2.979201 4.241750 3.783040 5.000811 0.000000 11 H 2.567653 3.723972 2.584838 4.337455 1.819189 12 H 2.720316 2.906773 2.285698 1.753220 4.596756 13 H 3.556810 2.429107 3.033058 3.674769 2.420604 14 H 2.068826 3.674847 4.072980 2.429109 3.937450 15 H 1.071756 4.337397 3.389264 3.723957 3.095540 16 H 1.073308 5.000831 4.596668 4.241752 2.983070 11 12 13 14 15 11 H 0.000000 12 H 3.389406 0.000000 13 H 3.034523 4.072981 0.000000 14 H 4.000812 3.033053 3.233037 0.000000 15 H 2.102743 2.584826 4.000833 3.034523 0.000000 16 H 3.095447 3.783033 3.937504 2.420615 1.819190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082237 3.7050332 2.3518672 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7408243922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000112 -0.000090 Rot= 1.000000 0.000026 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=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) = -231.654623454 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.42D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023153734 -0.000446364 0.000833213 2 6 -0.002161674 -0.000269881 -0.000942301 3 6 -0.013831054 0.001052199 0.000271168 4 6 0.013831499 0.001049272 0.000271462 5 6 0.002161459 -0.000270239 -0.000940604 6 6 -0.023153989 -0.000441617 0.000833364 7 1 -0.000936908 0.000214510 -0.000065177 8 1 -0.000342499 -0.000030587 -0.000268267 9 1 0.000937081 0.000214397 -0.000065387 10 1 0.003774676 -0.000447929 0.000302371 11 1 0.000862457 0.000388260 -0.000262385 12 1 0.000342485 -0.000030967 -0.000268322 13 1 0.000540722 -0.000461253 0.000130465 14 1 -0.000540786 -0.000461191 0.000130579 15 1 -0.000862518 0.000388691 -0.000262341 16 1 -0.003774684 -0.000447299 0.000302162 ------------------------------------------------------------------- Cartesian Forces: Max 0.023153989 RMS 0.005598551 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 = 0.000001971 at pt 33 Maximum DWI gradient std dev = 0.004631948 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 3.19604 # 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 1.319065 1.196898 0.186569 2 6 0 1.371809 0.029967 -0.417754 3 6 0 0.821346 -1.224781 0.201663 4 6 0 -0.821558 -1.224655 0.201626 5 6 0 -1.371803 0.030207 -0.417754 6 6 0 -1.318859 1.197101 0.186620 7 1 0 1.165840 -2.105305 -0.324044 8 1 0 1.139226 -1.307161 1.233613 9 1 0 -1.166166 -2.105102 -0.324135 10 1 0 1.539745 2.117282 -0.319783 11 1 0 1.063346 1.281015 1.224177 12 1 0 -1.139495 -1.307034 1.233559 13 1 0 1.623147 -0.014548 -1.462538 14 1 0 -1.623146 -0.014226 -1.462540 15 1 0 -1.063121 1.281123 1.224232 16 1 0 -1.539379 2.117548 -0.319687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.472343 1.503688 0.000000 4 C 3.232092 2.601648 1.642905 0.000000 5 C 2.994519 2.743612 2.601648 1.503688 0.000000 6 C 2.637924 2.994522 3.232061 2.472334 1.315186 7 H 3.344959 2.147229 1.081835 2.236431 3.317954 8 H 2.720102 2.137527 1.082938 2.217314 3.289503 9 H 4.164180 3.317921 2.236433 1.081835 2.147230 10 H 1.073405 2.096351 3.457945 4.125066 3.583656 11 H 1.071960 2.087153 2.717188 3.298008 3.192242 12 H 3.662019 3.289537 2.217312 1.082938 2.137525 13 H 2.068725 1.075512 2.208419 3.195370 3.172271 14 H 3.583711 3.172268 3.195396 2.208423 1.075512 15 H 2.599739 3.192239 3.297941 2.717167 2.087149 16 H 3.045422 3.583661 4.125044 3.457941 2.096353 6 7 8 9 10 6 C 0.000000 7 H 4.164180 0.000000 8 H 3.661927 1.750440 0.000000 9 H 3.344957 2.332005 2.894499 0.000000 10 H 3.045454 4.239112 3.781569 5.015028 0.000000 11 H 2.599704 3.724870 2.589305 4.339791 1.819371 12 H 2.720101 2.894466 2.278721 1.750439 4.617049 13 H 3.583744 2.424162 3.028904 3.666967 2.420237 14 H 2.068728 3.667046 4.070826 2.424162 3.981595 15 H 1.071960 4.339737 3.398475 3.724860 3.139753 16 H 1.073405 5.015049 4.616958 4.239114 3.079124 11 12 13 14 15 11 H 0.000000 12 H 3.398616 0.000000 13 H 3.034848 4.070830 0.000000 14 H 4.014142 3.028898 3.246293 0.000000 15 H 2.126466 2.589300 4.014166 3.034848 0.000000 16 H 3.139662 3.781566 3.981648 2.420246 1.819371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144428 3.6717019 2.3399879 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5864167695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000117 -0.000063 Rot= 1.000000 0.000046 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724449. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657990238 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.38D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020940771 -0.000669469 0.000721833 2 6 -0.001090046 -0.000218466 -0.000764762 3 6 -0.008686235 0.001233922 0.000092736 4 6 0.008686684 0.001231837 0.000092759 5 6 0.001089871 -0.000218612 -0.000763242 6 6 -0.020941047 -0.000665187 0.000722039 7 1 -0.000589483 0.000187672 -0.000054924 8 1 -0.000221106 0.000029114 -0.000180728 9 1 0.000589642 0.000187614 -0.000055146 10 1 0.003454806 -0.000542960 0.000280159 11 1 0.000989489 0.000380119 -0.000199105 12 1 0.000221095 0.000028764 -0.000180792 13 1 0.000450856 -0.000401281 0.000104074 14 1 -0.000450913 -0.000401215 0.000104176 15 1 -0.000989527 0.000380528 -0.000199061 16 1 -0.003454858 -0.000542379 0.000279983 ------------------------------------------------------------------- Cartesian Forces: Max 0.020941047 RMS 0.004710831 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 = 0.000000889 at pt 26 Maximum DWI gradient std dev = 0.005442374 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29024 NET REACTION COORDINATE UP TO THIS POINT = 3.48628 # 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 1.344599 1.195901 0.187533 2 6 0 1.371124 0.029598 -0.418701 3 6 0 0.812634 -1.223171 0.201706 4 6 0 -0.812846 -1.223048 0.201669 5 6 0 -1.371118 0.029837 -0.418699 6 6 0 -1.344393 1.196110 0.187584 7 1 0 1.158947 -2.102752 -0.324725 8 1 0 1.136826 -1.306345 1.231685 9 1 0 -1.159270 -2.102549 -0.324820 10 1 0 1.590029 2.111046 -0.317046 11 1 0 1.078739 1.286367 1.222307 12 1 0 -1.137095 -1.306223 1.231630 13 1 0 1.629528 -0.019958 -1.461519 14 1 0 -1.629527 -0.019634 -1.461520 15 1 0 -1.078515 1.286481 1.222363 16 1 0 -1.589664 2.111320 -0.316952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314719 0.000000 3 C 2.476913 1.505405 0.000000 4 C 3.241309 2.593011 1.625480 0.000000 5 C 3.017009 2.742243 2.593011 1.505405 0.000000 6 C 2.688992 3.017013 3.241278 2.476906 1.314719 7 H 3.343350 2.144939 1.082000 2.222372 3.310286 8 H 2.719313 2.136215 1.082994 2.206602 3.286174 9 H 4.172726 3.310251 2.222373 1.082000 2.144939 10 H 1.073464 2.095395 3.462723 4.142349 3.620795 11 H 1.072205 2.087550 2.722172 3.304082 3.205241 12 H 3.675537 3.286210 2.206601 1.082994 2.136214 13 H 2.068543 1.075499 2.209378 3.190424 3.177079 14 H 3.611416 3.177075 3.190450 2.209382 1.075499 15 H 2.636391 3.205242 3.304018 2.722155 2.087547 16 H 3.114867 3.620799 4.142327 3.462719 2.095397 6 7 8 9 10 6 C 0.000000 7 H 4.172728 0.000000 8 H 3.675442 1.748475 0.000000 9 H 3.343349 2.318217 2.885950 0.000000 10 H 3.114898 4.235798 3.779223 5.031212 0.000000 11 H 2.636355 3.726374 2.593380 4.345923 1.819649 12 H 2.719315 2.885915 2.273922 1.748474 4.638247 13 H 3.611449 2.419045 3.025045 3.661512 2.419206 14 H 2.068545 3.661593 4.069605 2.419042 4.026805 15 H 1.072205 4.345873 3.410362 3.726368 3.189171 16 H 1.073464 5.031235 4.638153 4.235800 3.179693 11 12 13 14 15 11 H 0.000000 12 H 3.410504 0.000000 13 H 3.035256 4.069611 0.000000 14 H 4.030294 3.025039 3.259054 0.000000 15 H 2.157254 2.593382 4.030322 3.035255 0.000000 16 H 3.189082 3.779224 4.026857 2.419213 1.819649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226230 3.6287291 2.3246742 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3288401109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000121 -0.000030 Rot= 1.000000 0.000063 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660884164 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018758398 -0.000825798 0.000607912 2 6 0.000024584 -0.000099616 -0.000656442 3 6 -0.005026447 0.001268898 0.000013026 4 6 0.005026882 0.001267436 0.000012835 5 6 -0.000024712 -0.000099536 -0.000655117 6 6 -0.018758679 -0.000821982 0.000608176 7 1 -0.000334294 0.000153667 -0.000031040 8 1 -0.000122288 0.000074041 -0.000110902 9 1 0.000334439 0.000153648 -0.000031268 10 1 0.003034393 -0.000580487 0.000248601 11 1 0.001071196 0.000332877 -0.000136502 12 1 0.000122275 0.000073723 -0.000110972 13 1 0.000369004 -0.000325110 0.000064799 14 1 -0.000369057 -0.000325041 0.000064891 15 1 -0.001071218 0.000333257 -0.000136461 16 1 -0.003034476 -0.000579976 0.000248463 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758679 RMS 0.004039111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 21 Maximum DWI gradient std dev = 0.006150698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 3.77659 # 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 1.370819 1.194571 0.188515 2 6 0 1.371864 0.029319 -0.419687 3 6 0 0.806952 -1.221307 0.201694 4 6 0 -0.807163 -1.221186 0.201657 5 6 0 -1.371858 0.029559 -0.419683 6 6 0 -1.370613 1.194785 0.188566 7 1 0 1.154567 -2.100372 -0.325014 8 1 0 1.135374 -1.304748 1.230340 9 1 0 -1.154889 -2.100169 -0.325113 10 1 0 1.640308 2.103800 -0.314520 11 1 0 1.097502 1.291498 1.221039 12 1 0 -1.135643 -1.304631 1.230284 13 1 0 1.635504 -0.024880 -1.460962 14 1 0 -1.635504 -0.024555 -1.460961 15 1 0 -1.097278 1.291618 1.221095 16 1 0 -1.639944 2.104082 -0.314428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314429 0.000000 3 C 2.480844 1.506422 0.000000 4 C 3.252638 2.588047 1.614114 0.000000 5 C 3.041288 2.743722 2.588047 1.506422 0.000000 6 C 2.741432 3.041293 3.252608 2.480839 1.314428 7 H 3.341725 2.142840 1.082133 2.213308 3.305812 8 H 2.717983 2.135006 1.083021 2.199686 3.284686 9 H 4.183100 3.305774 2.213310 1.082133 2.142840 10 H 1.073482 2.094419 3.466597 4.160779 3.658781 11 H 1.072475 2.088145 2.727209 3.313679 3.222142 12 H 3.689668 3.284725 2.199685 1.083022 2.135006 13 H 2.068306 1.075499 2.209607 3.187800 3.182994 14 H 3.639370 3.182988 3.187825 2.209610 1.075498 15 H 2.677152 3.222146 3.313617 2.727197 2.088143 16 H 3.185098 3.658785 4.160756 3.466594 2.094420 6 7 8 9 10 6 C 0.000000 7 H 4.183104 0.000000 8 H 3.689570 1.747144 0.000000 9 H 3.341725 2.309456 2.880527 0.000000 10 H 3.185129 4.232152 3.776208 5.048425 0.000000 11 H 2.677115 3.728044 2.596538 4.355141 1.820004 12 H 2.717989 2.880489 2.271017 1.747144 4.659370 13 H 3.639405 2.414404 3.021804 3.658315 2.417773 14 H 2.068308 3.658400 4.069368 2.414398 4.071260 15 H 1.072475 4.355095 3.424315 3.728042 3.242241 16 H 1.073482 5.048449 4.659272 4.232154 3.280252 11 12 13 14 15 11 H 0.000000 12 H 3.424458 0.000000 13 H 3.035691 4.069376 0.000000 14 H 4.049005 3.021797 3.271008 0.000000 15 H 2.194780 2.596549 4.049036 3.035691 0.000000 16 H 3.242154 3.776213 4.071311 2.417778 1.820004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323280 3.5781324 2.3065538 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9783364775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000127 0.000007 Rot= 1.000000 0.000074 0.000000 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) = -231.663398004 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.61D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016679009 -0.000934002 0.000508642 2 6 0.000958022 0.000005630 -0.000590838 3 6 -0.002806363 0.001253861 -0.000008007 4 6 0.002806778 0.001252807 -0.000008351 5 6 -0.000958114 0.000005904 -0.000589715 6 6 -0.016679284 -0.000930641 0.000508965 7 1 -0.000181036 0.000121512 -0.000002382 8 1 -0.000064587 0.000103578 -0.000063017 9 1 0.000181166 0.000121514 -0.000002611 10 1 0.002589102 -0.000561574 0.000210609 11 1 0.001106451 0.000261735 -0.000079888 12 1 0.000064570 0.000103290 -0.000063092 13 1 0.000298767 -0.000252312 0.000024471 14 1 -0.000298819 -0.000252243 0.000024552 15 1 -0.001106463 0.000262079 -0.000079851 16 1 -0.002589201 -0.000561139 0.000210513 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679284 RMS 0.003527384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000311 at pt 71 Maximum DWI gradient std dev = 0.006524719 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 4.06703 # 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 1.397378 1.192920 0.189496 2 6 0 1.374029 0.029134 -0.420741 3 6 0 0.803312 -1.219199 0.201677 4 6 0 -0.803522 -1.219080 0.201639 5 6 0 -1.374024 0.029375 -0.420736 6 6 0 -1.397173 1.193139 0.189548 7 1 0 1.151818 -2.098210 -0.324776 8 1 0 1.134468 -1.302448 1.229481 9 1 0 -1.152137 -2.098007 -0.324880 10 1 0 1.689068 2.095994 -0.312223 11 1 0 1.119277 1.295896 1.220447 12 1 0 -1.134737 -1.302337 1.229424 13 1 0 1.640971 -0.029204 -1.460966 14 1 0 -1.640972 -0.028877 -1.460963 15 1 0 -1.119053 1.296023 1.220504 16 1 0 -1.688706 2.096285 -0.312132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314280 0.000000 3 C 2.484227 1.507136 0.000000 4 C 3.265249 2.585948 1.606835 0.000000 5 C 3.067065 2.748053 2.585948 1.507136 0.000000 6 C 2.794551 3.067071 3.265220 2.484224 1.314279 7 H 3.340107 2.141070 1.082251 2.207564 3.303892 8 H 2.716165 2.133949 1.083041 2.195271 3.284737 9 H 4.194617 3.303852 2.207566 1.082251 2.141069 10 H 1.073474 2.093546 3.469750 4.179327 3.696650 11 H 1.072756 2.088800 2.731929 3.325693 3.242547 12 H 3.703966 3.284779 2.195270 1.083041 2.133950 13 H 2.068078 1.075513 2.209557 3.186786 3.189937 14 H 3.667202 3.189931 3.186811 2.209559 1.075513 15 H 2.721403 3.242553 3.325634 2.731920 2.088798 16 H 3.254476 3.696654 4.179305 3.469748 2.093547 6 7 8 9 10 6 C 0.000000 7 H 4.194623 0.000000 8 H 3.703865 1.746212 0.000000 9 H 3.340108 2.303955 2.877067 0.000000 10 H 3.254506 4.228492 3.772776 5.065793 0.000000 11 H 2.721366 3.729441 2.598404 4.366456 1.820411 12 H 2.716176 2.877028 2.269205 1.746211 4.679659 13 H 3.667238 2.410598 3.019305 3.656787 2.416276 14 H 2.068079 3.656875 4.069833 2.410590 4.113861 15 H 1.072757 4.366413 3.439547 3.729443 3.297689 16 H 1.073474 5.065819 4.679558 4.228494 3.377774 11 12 13 14 15 11 H 0.000000 12 H 3.439691 0.000000 13 H 3.036121 4.069843 0.000000 14 H 4.069885 3.019297 3.281943 0.000000 15 H 2.238330 2.598422 4.069919 3.036121 0.000000 16 H 3.297604 3.772785 4.113911 2.416280 1.820412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433898 3.5224913 2.2865417 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5609314074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000135 0.000044 Rot= 1.000000 0.000079 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.665598500 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.65D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014747938 -0.001015470 0.000428824 2 6 0.001589241 0.000070885 -0.000546124 3 6 -0.001590519 0.001241838 -0.000003076 4 6 0.001590912 0.001241036 -0.000003530 5 6 -0.001589310 0.000071298 -0.000545195 6 6 -0.014748200 -0.001012542 0.000429203 7 1 -0.000102092 0.000096632 0.000023408 8 1 -0.000039498 0.000121644 -0.000032875 9 1 0.000102209 0.000096644 0.000023183 10 1 0.002175096 -0.000509041 0.000171982 11 1 0.001101645 0.000184218 -0.000033714 12 1 0.000039477 0.000121381 -0.000032953 13 1 0.000237148 -0.000192218 -0.000008727 14 1 -0.000237201 -0.000192149 -0.000008656 15 1 -0.001101649 0.000184523 -0.000033678 16 1 -0.002175197 -0.000508678 0.000171926 ------------------------------------------------------------------- Cartesian Forces: Max 0.014748200 RMS 0.003109243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006503658 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 4.35758 # 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 1.424074 1.190940 0.190472 2 6 0 1.377400 0.029019 -0.421883 3 6 0 0.800910 -1.216812 0.201681 4 6 0 -0.801120 -1.216693 0.201642 5 6 0 -1.377395 0.029260 -0.421876 6 6 0 -1.423869 1.191165 0.190525 7 1 0 1.149953 -2.096219 -0.323978 8 1 0 1.133757 -1.299502 1.229004 9 1 0 -1.150269 -2.096016 -0.324087 10 1 0 1.735668 2.087941 -0.310136 11 1 0 1.143680 1.299245 1.220547 12 1 0 -1.134027 -1.299397 1.228944 13 1 0 1.645790 -0.032950 -1.461552 14 1 0 -1.645793 -0.032622 -1.461548 15 1 0 -1.143456 1.299378 1.220605 16 1 0 -1.735307 2.088240 -0.310046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314237 0.000000 3 C 2.487113 1.507735 0.000000 4 C 3.278462 2.585833 1.602030 0.000000 5 C 3.093978 2.754796 2.585833 1.507736 0.000000 6 C 2.847943 3.093984 3.278432 2.487111 1.314237 7 H 3.338446 2.139615 1.082361 2.203753 3.303745 8 H 2.713878 2.133016 1.083059 2.192277 3.285863 9 H 4.206673 3.303703 2.203754 1.082361 2.139614 10 H 1.073457 2.092846 3.472336 4.197358 3.733874 11 H 1.073036 2.089420 2.736078 3.339216 3.265921 12 H 3.718075 3.285907 2.192276 1.083059 2.133018 13 H 2.067909 1.075539 2.209455 3.186664 3.197569 14 H 3.694638 3.197561 3.186689 2.209456 1.075539 15 H 2.768599 3.265930 3.339158 2.736073 2.089419 16 H 3.322251 3.733878 4.197336 3.472336 2.092847 6 7 8 9 10 6 C 0.000000 7 H 4.206681 0.000000 8 H 3.717971 1.745501 0.000000 9 H 3.338449 2.300222 2.874596 0.000000 10 H 3.322280 4.224980 3.769087 5.082748 0.000000 11 H 2.768562 3.730251 2.598779 4.379029 1.820847 12 H 2.713894 2.874554 2.267784 1.745500 4.698721 13 H 3.694675 2.407698 3.017519 3.656230 2.414957 14 H 2.067909 3.656322 4.070620 2.407687 4.154132 15 H 1.073036 4.378988 3.455423 3.730257 3.354751 16 H 1.073457 5.082777 4.698617 4.224982 3.470975 11 12 13 14 15 11 H 0.000000 12 H 3.455569 0.000000 13 H 3.036530 4.070631 0.000000 14 H 4.092513 3.017510 3.291583 0.000000 15 H 2.287137 2.598805 4.092549 3.036529 0.000000 16 H 3.354668 3.769100 4.154183 2.414959 1.820847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558844 3.4640215 2.2654822 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1043180724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000145 0.000078 Rot= 1.000000 0.000079 0.000000 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=4724223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.667530968 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012988214 -0.001078510 0.000365677 2 6 0.001911891 0.000107357 -0.000512684 3 6 -0.000945321 0.001236005 0.000013055 4 6 0.000945689 0.001235359 0.000012515 5 6 -0.001911948 0.000107848 -0.000511931 6 6 -0.012988456 -0.001075982 0.000366112 7 1 -0.000064453 0.000079517 0.000043116 8 1 -0.000031156 0.000132511 -0.000014234 9 1 0.000064559 0.000079532 0.000042894 10 1 0.001817195 -0.000446198 0.000137188 11 1 0.001068221 0.000112401 0.000000783 12 1 0.000031130 0.000132270 -0.000014314 13 1 0.000179149 -0.000144473 -0.000033113 14 1 -0.000179203 -0.000144405 -0.000033053 15 1 -0.001068220 0.000112665 0.000000820 16 1 -0.001817292 -0.000445896 0.000137169 ------------------------------------------------------------------- Cartesian Forces: Max 0.012988456 RMS 0.002746973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000506 at pt 69 Maximum DWI gradient std dev = 0.006263210 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 4.64819 # 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 1.450799 1.188615 0.191446 2 6 0 1.381648 0.028956 -0.423131 3 6 0 0.799239 -1.214114 0.201730 4 6 0 -0.799448 -1.213997 0.201690 5 6 0 -1.381643 0.029199 -0.423123 6 6 0 -1.450595 1.188845 0.191500 7 1 0 1.148523 -2.094324 -0.322638 8 1 0 1.133055 -1.295930 1.228829 9 1 0 -1.148836 -2.094121 -0.322752 10 1 0 1.780005 2.079798 -0.308241 11 1 0 1.170410 1.301390 1.221322 12 1 0 -1.133326 -1.295831 1.228767 13 1 0 1.649729 -0.036145 -1.462722 14 1 0 -1.649732 -0.035815 -1.462717 15 1 0 -1.170186 1.301530 1.221380 16 1 0 -1.779646 2.080104 -0.308151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314266 0.000000 3 C 2.489527 1.508269 0.000000 4 C 3.291848 2.586990 1.598687 0.000000 5 C 3.121645 2.763291 2.586989 1.508270 0.000000 6 C 2.901394 3.121652 3.291819 2.489527 1.314266 7 H 3.336666 2.138403 1.082465 2.201019 3.304721 8 H 2.711105 2.132157 1.083078 2.190044 3.287646 9 H 4.218869 3.304676 2.201021 1.082464 2.138401 10 H 1.073438 2.092329 3.474454 4.214581 3.770169 11 H 1.073303 2.089960 2.739543 3.353679 3.291754 12 H 3.731784 3.287693 2.190043 1.083079 2.132160 13 H 2.067821 1.075572 2.209377 3.186859 3.205347 14 H 3.721395 3.205339 3.186885 2.209377 1.075572 15 H 2.818347 3.291765 3.353623 2.739542 2.089959 16 H 3.388233 3.770174 4.214558 3.474454 2.092329 6 7 8 9 10 6 C 0.000000 7 H 4.218880 0.000000 8 H 3.731676 1.744913 0.000000 9 H 3.336671 2.297359 2.872549 0.000000 10 H 3.388261 4.221643 3.765192 5.099012 0.000000 11 H 2.818309 3.730303 2.597600 4.392330 1.821287 12 H 2.711125 2.872504 2.266380 1.744912 4.716435 13 H 3.721432 2.405639 3.016365 3.656058 2.413921 14 H 2.067820 3.656155 4.071390 2.405626 4.191865 15 H 1.073304 4.392291 3.471566 3.730314 3.413073 16 H 1.073438 5.099042 4.716327 4.221645 3.559651 11 12 13 14 15 11 H 0.000000 12 H 3.471716 0.000000 13 H 3.036913 4.071402 0.000000 14 H 4.116477 3.016356 3.299461 0.000000 15 H 2.340596 2.597633 4.116516 3.036912 0.000000 16 H 3.412992 3.765208 4.191916 2.413921 1.821287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699326 3.4043460 2.2440177 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6304415380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000154 0.000108 Rot= 1.000000 0.000076 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669229422 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.66D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011408550 -0.001123088 0.000314402 2 6 0.001982970 0.000134290 -0.000487144 3 6 -0.000592740 0.001220382 0.000036318 4 6 0.000593075 0.001219831 0.000035705 5 6 -0.001983021 0.000134809 -0.000486544 6 6 -0.011408765 -0.001120925 0.000314893 7 1 -0.000045795 0.000068115 0.000056804 8 1 -0.000028524 0.000138704 -0.000002422 9 1 0.000045894 0.000068129 0.000056584 10 1 0.001517930 -0.000385877 0.000107506 11 1 0.001018325 0.000051406 0.000024716 12 1 0.000028491 0.000138479 -0.000002506 13 1 0.000121109 -0.000105161 -0.000050317 14 1 -0.000121163 -0.000105096 -0.000050268 15 1 -0.001018319 0.000051630 0.000024756 16 1 -0.001518016 -0.000385626 0.000107518 ------------------------------------------------------------------- Cartesian Forces: Max 0.011408765 RMS 0.002424762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000511 at pt 69 Maximum DWI gradient std dev = 0.006010932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 4.93883 # 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 1.477505 1.185931 0.192421 2 6 0 1.386414 0.028956 -0.424506 3 6 0 0.798016 -1.211108 0.201852 4 6 0 -0.798224 -1.210993 0.201811 5 6 0 -1.386409 0.029199 -0.424496 6 6 0 -1.477301 1.186165 0.192477 7 1 0 1.147316 -2.092460 -0.320788 8 1 0 1.132304 -1.291738 1.228912 9 1 0 -1.147627 -2.092257 -0.320909 10 1 0 1.822196 2.071627 -0.306539 11 1 0 1.199295 1.302273 1.222752 12 1 0 -1.132576 -1.291645 1.228848 13 1 0 1.652437 -0.038764 -1.464497 14 1 0 -1.652442 -0.038432 -1.464490 15 1 0 -1.199071 1.302419 1.222812 16 1 0 -1.821839 2.071941 -0.306449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314340 0.000000 3 C 2.491504 1.508740 0.000000 4 C 3.305189 2.588897 1.596240 0.000000 5 C 3.149701 2.772823 2.588897 1.508740 0.000000 6 C 2.954806 3.149709 3.305159 2.491505 1.314339 7 H 3.334705 2.137365 1.082564 2.198914 3.306351 8 H 2.707826 2.131336 1.083098 2.188240 3.289764 9 H 4.230997 3.306303 2.198915 1.082564 2.137363 10 H 1.073421 2.091968 3.476171 4.230912 3.805335 11 H 1.073553 2.090409 2.742326 3.368814 3.319640 12 H 3.745008 3.289814 2.188239 1.083098 2.131339 13 H 2.067815 1.075609 2.209332 3.186917 3.212601 14 H 3.747131 3.212594 3.186944 2.209331 1.075609 15 H 2.870423 3.319653 3.368758 2.742327 2.090408 16 H 3.452471 3.805341 4.230889 3.476172 2.091968 6 7 8 9 10 6 C 0.000000 7 H 4.231010 0.000000 8 H 3.744895 1.744406 0.000000 9 H 3.334711 2.294944 2.870690 0.000000 10 H 3.452498 4.218447 3.761089 5.114488 0.000000 11 H 2.870386 3.729535 2.594884 4.406106 1.821714 12 H 2.707849 2.870642 2.264880 1.744405 4.732832 13 H 3.747169 2.404347 3.015781 3.655816 2.413180 14 H 2.067814 3.655918 4.071855 2.404332 4.226857 15 H 1.073554 4.406068 3.487835 3.729550 3.472557 16 H 1.073421 5.114521 4.732719 4.218449 3.644035 11 12 13 14 15 11 H 0.000000 12 H 3.487990 0.000000 13 H 3.037272 4.071869 0.000000 14 H 4.141397 3.015771 3.304880 0.000000 15 H 2.398366 2.594923 4.141437 3.037272 0.000000 16 H 3.472477 3.761108 4.226908 2.413179 1.821714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5855691 3.3445974 2.2225979 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1544155563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000159 0.000134 Rot= 1.000000 0.000072 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.670722185 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 2.64D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010007302 -0.001149274 0.000270521 2 6 0.001875722 0.000164427 -0.000466618 3 6 -0.000388268 0.001183665 0.000065204 4 6 0.000388560 0.001183170 0.000064522 5 6 -0.001875767 0.000164938 -0.000466147 6 6 -0.010007486 -0.001147439 0.000271068 7 1 -0.000034851 0.000060198 0.000065612 8 1 -0.000026638 0.000141281 0.000005343 9 1 0.000034943 0.000060209 0.000065391 10 1 0.001269973 -0.000332197 0.000082117 11 1 0.000961962 0.000001622 0.000039805 12 1 0.000026598 0.000141067 0.000005256 13 1 0.000061556 -0.000070774 -0.000062059 14 1 -0.000061607 -0.000070713 -0.000062020 15 1 -0.000961953 0.000001809 0.000039850 16 1 -0.001270047 -0.000331987 0.000082154 ------------------------------------------------------------------- Cartesian Forces: Max 0.010007486 RMS 0.002136566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005879348 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 5.22948 # 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 1.504169 1.182879 0.193398 2 6 0 1.391350 0.029045 -0.426027 3 6 0 0.797084 -1.207825 0.202079 4 6 0 -0.797291 -1.207710 0.202035 5 6 0 -1.391345 0.029290 -0.426016 6 6 0 -1.503966 1.183118 0.193455 7 1 0 1.146258 -2.090586 -0.318462 8 1 0 1.131517 -1.286936 1.229229 9 1 0 -1.146566 -2.090382 -0.318591 10 1 0 1.862379 2.063458 -0.305062 11 1 0 1.230300 1.301866 1.224828 12 1 0 -1.131791 -1.286851 1.229161 13 1 0 1.653470 -0.040723 -1.466915 14 1 0 -1.653477 -0.040389 -1.466907 15 1 0 -1.230075 1.302017 1.224890 16 1 0 -1.862024 2.063779 -0.304970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314439 0.000000 3 C 2.493093 1.509144 0.000000 4 C 3.318390 2.591173 1.594375 0.000000 5 C 3.177805 2.782696 2.591173 1.509145 0.000000 6 C 3.008134 3.177813 3.318360 2.493095 1.314438 7 H 3.332518 2.136463 1.082660 2.197219 3.308303 8 H 2.704035 2.130537 1.083116 2.186711 3.291978 9 H 4.242966 3.308252 2.197220 1.082660 2.136461 10 H 1.073404 2.091731 3.477548 4.246356 3.839165 11 H 1.073783 2.090773 2.744493 3.384554 3.349292 12 H 3.757746 3.292031 2.186710 1.083116 2.130541 13 H 2.067881 1.075650 2.209313 3.186453 3.218582 14 H 3.771435 3.218575 3.186482 2.209312 1.075650 15 H 2.924766 3.349306 3.384497 2.744497 2.090773 16 H 3.515054 3.839172 4.246333 3.477550 2.091730 6 7 8 9 10 6 C 0.000000 7 H 4.242981 0.000000 8 H 3.757628 1.743966 0.000000 9 H 3.332526 2.292824 2.868960 0.000000 10 H 3.515081 4.215340 3.756774 5.129163 0.000000 11 H 2.924729 3.727941 2.590690 4.420292 1.822117 12 H 2.704062 2.868908 2.263308 1.743966 4.747996 13 H 3.771474 2.403777 3.015737 3.655126 2.412700 14 H 2.067880 3.655235 4.071758 2.403759 4.258790 15 H 1.073783 4.420255 3.504257 3.727959 3.533244 16 H 1.073404 5.129199 4.747878 4.215343 3.724402 11 12 13 14 15 11 H 0.000000 12 H 3.504418 0.000000 13 H 3.037614 4.071773 0.000000 14 H 4.166923 3.015726 3.306946 0.000000 15 H 2.460375 2.590737 4.166964 3.037613 0.000000 16 H 3.533165 3.756796 4.258842 2.412698 1.822117 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027291 3.2855834 2.2015390 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6862927943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000159 0.000154 Rot= 1.000000 0.000066 0.000000 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=4723941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672034345 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.61D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008775708 -0.001160147 0.000230744 2 6 0.001656054 0.000202555 -0.000447904 3 6 -0.000262875 0.001124792 0.000097847 4 6 0.000263117 0.001124321 0.000097098 5 6 -0.001656091 0.000203035 -0.000447537 6 6 -0.008775856 -0.001158601 0.000231347 7 1 -0.000026968 0.000054278 0.000070651 8 1 -0.000024025 0.000140757 0.000010582 9 1 0.000027057 0.000054287 0.000070426 10 1 0.001064137 -0.000285214 0.000059738 11 1 0.000905968 -0.000038739 0.000047230 12 1 0.000023975 0.000140548 0.000010491 13 1 0.000000845 -0.000039156 -0.000068910 14 1 -0.000000890 -0.000039098 -0.000068881 15 1 -0.000905958 -0.000038585 0.000047282 16 1 -0.001064197 -0.000285035 0.000059796 ------------------------------------------------------------------- Cartesian Forces: Max 0.008775856 RMS 0.001879900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005960177 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 5.52013 # 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 1.530775 1.179456 0.194369 2 6 0 1.396131 0.029266 -0.427707 3 6 0 0.796351 -1.204311 0.202444 4 6 0 -0.796557 -1.204198 0.202398 5 6 0 -1.396127 0.029513 -0.427695 6 6 0 -1.530573 1.179700 0.194428 7 1 0 1.145334 -2.088674 -0.315697 8 1 0 1.130736 -1.281552 1.229769 9 1 0 -1.145638 -2.088469 -0.315834 10 1 0 1.900628 2.055315 -0.303870 11 1 0 1.263491 1.300137 1.227545 12 1 0 -1.131011 -1.281475 1.229697 13 1 0 1.652318 -0.041892 -1.470022 14 1 0 -1.652327 -0.041556 -1.470013 15 1 0 -1.263265 1.300293 1.227609 16 1 0 -1.900275 2.055642 -0.303775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314551 0.000000 3 C 2.494352 1.509483 0.000000 4 C 3.331419 2.593521 1.592908 0.000000 5 C 3.205634 2.792258 2.593521 1.509484 0.000000 6 C 3.061348 3.205643 3.331388 2.494356 1.314550 7 H 3.330076 2.135677 1.082754 2.195828 3.310329 8 H 2.699749 2.129767 1.083132 2.185391 3.294103 9 H 4.254742 3.310273 2.195830 1.082754 2.135674 10 H 1.073388 2.091585 3.478641 4.260932 3.871408 11 H 1.073992 2.091068 2.746144 3.400944 3.380513 12 H 3.770039 3.294159 2.185390 1.083133 2.129771 13 H 2.068009 1.075693 2.209307 3.185111 3.222508 14 H 3.793834 3.222501 3.185142 2.209306 1.075693 15 H 2.981418 3.380528 3.400885 2.746152 2.091068 16 H 3.576025 3.871415 4.260909 3.478644 2.091584 6 7 8 9 10 6 C 0.000000 7 H 4.254758 0.000000 8 H 3.769914 1.743595 0.000000 9 H 3.330085 2.290971 2.867382 0.000000 10 H 3.576051 4.212274 3.752262 5.143037 0.000000 11 H 2.981380 3.725533 2.585101 4.434926 1.822490 12 H 2.699780 2.867326 2.261747 1.743594 4.762020 13 H 3.793873 2.403916 3.016235 3.653653 2.412436 14 H 2.068007 3.653770 4.070853 2.403896 4.287219 15 H 1.073992 4.434888 3.520962 3.725555 3.595234 16 H 1.073388 5.143076 4.761896 4.212277 3.800903 11 12 13 14 15 11 H 0.000000 12 H 3.521131 0.000000 13 H 3.037943 4.070869 0.000000 14 H 4.192726 3.016223 3.304645 0.000000 15 H 2.526756 2.585154 4.192768 3.037942 0.000000 16 H 3.595156 3.752287 4.287272 2.412432 1.822491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6212880 3.2279172 2.1810797 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2331876634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000154 0.000167 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.673188970 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.56D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007701412 -0.001160549 0.000193174 2 6 0.001375892 0.000248609 -0.000428579 3 6 -0.000183191 0.001049225 0.000131974 4 6 0.000183376 0.001048758 0.000131153 5 6 -0.001375916 0.000249046 -0.000428293 6 6 -0.007701525 -0.001159258 0.000193836 7 1 -0.000020515 0.000049557 0.000072808 8 1 -0.000020583 0.000137654 0.000014115 9 1 0.000020601 0.000049563 0.000072575 10 1 0.000892656 -0.000243960 0.000039607 11 1 0.000854166 -0.000071992 0.000047241 12 1 0.000020521 0.000137446 0.000014019 13 1 -0.000059471 -0.000009240 -0.000070317 14 1 0.000059434 -0.000009185 -0.000070297 15 1 -0.000854158 -0.000071869 0.000047301 16 1 -0.000892701 -0.000243805 0.000039682 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701525 RMS 0.001653487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006378131 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 5.81077 # 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 1.557296 1.175659 0.195317 2 6 0 1.400462 0.029668 -0.429549 3 6 0 0.795757 -1.200622 0.202980 4 6 0 -0.795963 -1.200511 0.202930 5 6 0 -1.400457 0.029916 -0.429537 6 6 0 -1.557094 1.175906 0.195379 7 1 0 1.144554 -2.086705 -0.312535 8 1 0 1.130010 -1.275632 1.230527 9 1 0 -1.144854 -2.086500 -0.312682 10 1 0 1.936947 2.047231 -0.303037 11 1 0 1.298974 1.297036 1.230885 12 1 0 -1.130288 -1.275564 1.230450 13 1 0 1.648471 -0.042114 -1.473848 14 1 0 -1.648481 -0.041775 -1.473838 15 1 0 -1.298749 1.297197 1.230952 16 1 0 -1.936595 2.047564 -0.302938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314667 0.000000 3 C 2.495337 1.509759 0.000000 4 C 3.344259 2.595698 1.591720 0.000000 5 C 3.232874 2.800919 2.595699 1.509760 0.000000 6 C 3.114391 3.232883 3.344227 2.495343 1.314667 7 H 3.327354 2.134998 1.082847 2.194687 3.312228 8 H 2.695006 2.129039 1.083145 2.184255 3.295986 9 H 4.266305 3.312168 2.194688 1.082847 2.134995 10 H 1.073373 2.091502 3.479499 4.274649 3.901772 11 H 1.074181 2.091307 2.747383 3.418068 3.413140 12 H 3.781944 3.296047 2.184253 1.083146 2.129043 13 H 2.068187 1.075742 2.209302 3.182566 3.223622 14 H 3.813821 3.223615 3.182600 2.209300 1.075742 15 H 3.040445 3.413155 3.418008 2.747392 2.091307 16 H 3.635348 3.901779 4.274624 3.479502 2.091501 6 7 8 9 10 6 C 0.000000 7 H 4.266323 0.000000 8 H 3.781811 1.743298 0.000000 9 H 3.327366 2.289408 2.866008 0.000000 10 H 3.635374 4.209204 3.747583 5.156095 0.000000 11 H 3.040406 3.722324 2.578211 4.450080 1.822832 12 H 2.695040 2.865948 2.260298 1.743298 4.774984 13 H 3.813862 2.404773 3.017286 3.651094 2.412339 14 H 2.068184 3.651220 4.068907 2.404750 4.311613 15 H 1.074181 4.450041 3.538123 3.722350 3.658606 16 H 1.073373 5.156137 4.774852 4.209208 3.873541 11 12 13 14 15 11 H 0.000000 12 H 3.538303 0.000000 13 H 3.038265 4.068923 0.000000 14 H 4.218464 3.017273 3.296952 0.000000 15 H 2.597723 2.578270 4.218507 3.038264 0.000000 16 H 3.658526 3.747612 4.311668 2.412334 1.822832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411052 3.1720961 2.1614162 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8007298147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000145 0.000174 Rot= 1.000000 0.000048 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.674207712 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.32D-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= 1.42D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 6.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.49D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006771176 -0.001155176 0.000157046 2 6 0.001074099 0.000300430 -0.000407468 3 6 -0.000131794 0.000964504 0.000165285 4 6 0.000131920 0.000964022 0.000164389 5 6 -0.001074106 0.000300823 -0.000407246 6 6 -0.006771255 -0.001154105 0.000157771 7 1 -0.000015000 0.000045608 0.000072785 8 1 -0.000016595 0.000132589 0.000016393 9 1 0.000015087 0.000045610 0.000072539 10 1 0.000749727 -0.000207641 0.000021694 11 1 0.000808100 -0.000100164 0.000039367 12 1 0.000016521 0.000132377 0.000016292 13 1 -0.000117226 0.000019319 -0.000065038 14 1 0.000117201 0.000019373 -0.000065025 15 1 -0.000808097 -0.000100067 0.000039433 16 1 -0.000749757 -0.000207505 0.000021782 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771255 RMS 0.001456394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007350436 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.10140 # 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 1.583680 1.171487 0.196219 2 6 0 1.404086 0.030298 -0.431543 3 6 0 0.795260 -1.196814 0.203714 4 6 0 -0.795466 -1.196705 0.203660 5 6 0 -1.404082 0.030547 -0.431529 6 6 0 -1.583478 1.171739 0.196284 7 1 0 1.143934 -2.084666 -0.309028 8 1 0 1.129388 -1.269243 1.231496 9 1 0 -1.144230 -2.084460 -0.309187 10 1 0 1.971286 2.039248 -0.302631 11 1 0 1.336826 1.292506 1.234798 12 1 0 -1.129671 -1.269185 1.231414 13 1 0 1.641487 -0.041224 -1.478379 14 1 0 -1.641498 -0.040883 -1.478369 15 1 0 -1.336600 1.292671 1.234868 16 1 0 -1.970936 2.039588 -0.302528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314782 0.000000 3 C 2.496100 1.509975 0.000000 4 C 3.356892 2.597508 1.590726 0.000000 5 C 3.259223 2.808168 2.597509 1.509976 0.000000 6 C 3.167158 3.259232 3.356858 2.496106 1.314781 7 H 3.324332 2.134423 1.082940 2.193763 3.313838 8 H 2.689859 2.128371 1.083155 2.183293 3.297511 9 H 4.277630 3.313772 2.193765 1.082940 2.134420 10 H 1.073358 2.091462 3.480161 4.287498 3.929962 11 H 1.074351 2.091503 2.748298 3.435998 3.446993 12 H 3.793518 3.297576 2.183292 1.083155 2.128376 13 H 2.068403 1.075798 2.209282 3.178543 3.221264 14 H 3.830909 3.221257 3.178579 2.209280 1.075798 15 H 3.101857 3.447009 3.435934 2.748310 2.091504 16 H 3.692918 3.929970 4.287472 3.480165 2.091460 6 7 8 9 10 6 C 0.000000 7 H 4.277650 0.000000 8 H 3.793376 1.743084 0.000000 9 H 3.324345 2.288164 2.864895 0.000000 10 H 3.692944 4.206093 3.742786 5.168312 0.000000 11 H 3.101817 3.718319 2.570136 4.465807 1.823144 12 H 2.689897 2.864830 2.259059 1.743083 4.786957 13 H 3.830950 2.406366 3.018890 3.647196 2.412367 14 H 2.068400 3.647333 4.065716 2.406339 4.331456 15 H 1.074351 4.465766 3.555912 3.718350 3.723358 16 H 1.073358 5.168358 4.786815 4.206098 3.942222 11 12 13 14 15 11 H 0.000000 12 H 3.556104 0.000000 13 H 3.038583 4.065733 0.000000 14 H 4.243774 3.018877 3.282986 0.000000 15 H 2.673426 2.570201 4.243818 3.038582 0.000000 16 H 3.723277 3.742817 4.331513 2.412362 1.823144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6620525 3.1185329 2.1427124 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3936896833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000131 0.000173 Rot= 1.000000 0.000036 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=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675110960 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.43D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005972081 -0.001147233 0.000122237 2 6 0.000779098 0.000355065 -0.000384225 3 6 -0.000098869 0.000877548 0.000195557 4 6 0.000098938 0.000877041 0.000194579 5 6 -0.000779081 0.000355420 -0.000384053 6 6 -0.005972133 -0.001146353 0.000123029 7 1 -0.000010317 0.000042245 0.000071136 8 1 -0.000012384 0.000126189 0.000017686 9 1 0.000010405 0.000042243 0.000070875 10 1 0.000631199 -0.000175953 0.000006484 11 1 0.000767621 -0.000124593 0.000023006 12 1 0.000012294 0.000125969 0.000017579 13 1 -0.000169960 0.000046354 -0.000051781 14 1 0.000169948 0.000046409 -0.000051773 15 1 -0.000767624 -0.000124520 0.000023079 16 1 -0.000631215 -0.000175830 0.000006585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972133 RMS 0.001287539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009167396 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.39202 # 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 1.609854 1.166948 0.197041 2 6 0 1.406812 0.031200 -0.433658 3 6 0 0.794827 -1.192942 0.204663 4 6 0 -0.795033 -1.192835 0.204605 5 6 0 -1.406807 0.031450 -0.433644 6 6 0 -1.609652 1.167204 0.197110 7 1 0 1.143486 -2.082544 -0.305245 8 1 0 1.128914 -1.262471 1.232664 9 1 0 -1.143776 -2.082338 -0.305419 10 1 0 2.003602 2.031410 -0.302700 11 1 0 1.377021 1.286503 1.239179 12 1 0 -1.129202 -1.262426 1.232576 13 1 0 1.631088 -0.039086 -1.483534 14 1 0 -1.631099 -0.038742 -1.483522 15 1 0 -1.376796 1.286670 1.239253 16 1 0 -2.003251 2.031756 -0.302591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314889 0.000000 3 C 2.496679 1.510133 0.000000 4 C 3.369290 2.598800 1.589860 0.000000 5 C 3.284413 2.813619 2.598801 1.510134 0.000000 6 C 3.219506 3.284422 3.369253 2.496687 1.314889 7 H 3.320993 2.133950 1.083033 2.193031 3.315035 8 H 2.684380 2.127779 1.083160 2.182505 3.298591 9 H 4.288683 3.314964 2.193033 1.083033 2.133946 10 H 1.073346 2.091447 3.480660 4.299473 3.955740 11 H 1.074503 2.091664 2.748967 3.454747 3.481838 12 H 3.804815 3.298662 2.182504 1.083160 2.127785 13 H 2.068647 1.075861 2.209236 3.172855 3.214973 14 H 3.844705 3.214966 3.172895 2.209233 1.075861 15 H 3.165535 3.481854 3.454678 2.748980 2.091665 16 H 3.748607 3.955747 4.299445 3.480665 2.091445 6 7 8 9 10 6 C 0.000000 7 H 4.288705 0.000000 8 H 3.804660 1.742956 0.000000 9 H 3.321008 2.287262 2.864089 0.000000 10 H 3.748635 4.202907 3.737924 5.179664 0.000000 11 H 3.165494 3.713524 2.561029 4.482108 1.823426 12 H 2.684422 2.864018 2.258116 1.742956 4.798008 13 H 3.844748 2.408701 3.021023 3.641799 2.412486 14 H 2.068644 3.641948 4.061140 2.408671 4.346368 15 H 1.074503 4.482064 3.574458 3.713559 3.789372 16 H 1.073346 5.179713 4.797854 4.202913 4.006853 11 12 13 14 15 11 H 0.000000 12 H 3.574666 0.000000 13 H 3.038898 4.061158 0.000000 14 H 4.268274 3.021008 3.262187 0.000000 15 H 2.753817 2.561101 4.268320 3.038897 0.000000 16 H 3.789287 3.737958 4.346428 2.412480 1.823426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840338 3.0675440 2.1250885 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0159133471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000115 0.000167 Rot= 1.000000 0.000021 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675917587 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.46D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005291446 -0.001138037 0.000088784 2 6 0.000511255 0.000409233 -0.000358550 3 6 -0.000078199 0.000793709 0.000220778 4 6 0.000078213 0.000793168 0.000219708 5 6 -0.000511209 0.000409564 -0.000358417 6 6 -0.005291479 -0.001137320 0.000089654 7 1 -0.000006482 0.000039373 0.000068249 8 1 -0.000008259 0.000118931 0.000018160 9 1 0.000006573 0.000039368 0.000067969 10 1 0.000533727 -0.000148914 -0.000005478 11 1 0.000731638 -0.000145886 -0.000001729 12 1 0.000008154 0.000118701 0.000018046 13 1 -0.000215334 0.000071345 -0.000030082 14 1 0.000215337 0.000071404 -0.000030075 15 1 -0.000731651 -0.000145836 -0.000001652 16 1 -0.000533730 -0.000148800 -0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291479 RMS 0.001145284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012095613 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 6.68262 # 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 1.635739 1.162057 0.197746 2 6 0 1.408527 0.032403 -0.435850 3 6 0 0.794434 -1.189053 0.205828 4 6 0 -0.794639 -1.188949 0.205765 5 6 0 -1.408522 0.032656 -0.435835 6 6 0 -1.635536 1.162316 0.197820 7 1 0 1.143210 -2.080327 -0.301271 8 1 0 1.128619 -1.255429 1.234008 9 1 0 -1.143495 -2.080120 -0.301462 10 1 0 2.033899 2.023752 -0.303255 11 1 0 1.419403 1.279019 1.243862 12 1 0 -1.128913 -1.255398 1.233911 13 1 0 1.617221 -0.035613 -1.489153 14 1 0 -1.617231 -0.035264 -1.489141 15 1 0 -1.419178 1.279189 1.243941 16 1 0 -2.033548 2.024105 -0.303138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314985 0.000000 3 C 2.497113 1.510237 0.000000 4 C 3.381424 2.599483 1.589073 0.000000 5 C 3.308247 2.817049 2.599484 1.510238 0.000000 6 C 3.271275 3.308256 3.381383 2.497121 1.314985 7 H 3.317327 2.133573 1.083128 2.192465 3.315742 8 H 2.678665 2.127271 1.083161 2.181886 3.299185 9 H 4.299425 3.315664 2.192467 1.083127 2.133569 10 H 1.073337 2.091445 3.481028 4.310589 3.978983 11 H 1.074635 2.091794 2.749450 3.474262 3.517380 12 H 3.815891 3.299262 2.181884 1.083161 2.127278 13 H 2.068908 1.075930 2.209154 3.165438 3.204569 14 H 3.854994 3.204562 3.165482 2.209152 1.075930 15 H 3.231217 3.517398 3.474186 2.749466 2.091795 16 H 3.802325 3.978991 4.310558 3.481033 2.091444 6 7 8 9 10 6 C 0.000000 7 H 4.299448 0.000000 8 H 3.815721 1.742915 0.000000 9 H 3.317345 2.286705 2.863614 0.000000 10 H 3.802355 4.199619 3.733060 5.190145 0.000000 11 H 3.231173 3.707955 2.551094 4.498921 1.823679 12 H 2.678710 2.863536 2.257532 1.742914 4.808231 13 H 3.855040 2.411764 3.023621 3.634855 2.412666 14 H 2.068905 3.635018 4.055124 2.411730 4.356217 15 H 1.074635 4.498874 3.593836 3.707995 3.856415 16 H 1.073337 5.190199 4.808062 4.199626 4.067447 11 12 13 14 15 11 H 0.000000 12 H 3.594062 0.000000 13 H 3.039204 4.055145 0.000000 14 H 4.291596 3.023605 3.234452 0.000000 15 H 2.838581 2.551173 4.291646 3.039202 0.000000 16 H 3.856324 3.733098 4.356281 2.412659 1.823679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7069975 3.0193116 2.1085985 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6698311808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000098 0.000156 Rot= 1.000000 0.000005 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=4723683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.676644413 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.48D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004716162 -0.001127452 0.000056662 2 6 0.000283821 0.000459801 -0.000329862 3 6 -0.000065639 0.000716517 0.000239373 4 6 0.000065603 0.000715938 0.000238201 5 6 -0.000283738 0.000460128 -0.000329759 6 6 -0.004716185 -0.001126877 0.000057620 7 1 -0.000003501 0.000036942 0.000064348 8 1 -0.000004437 0.000111120 0.000017951 9 1 0.000003596 0.000036933 0.000064045 10 1 0.000454520 -0.000126588 -0.000013924 11 1 0.000698398 -0.000163988 -0.000033512 12 1 0.000004315 0.000110875 0.000017829 13 1 -0.000251201 0.000093512 -0.000000876 14 1 0.000251223 0.000093580 -0.000000863 15 1 -0.000698424 -0.000163960 -0.000033436 16 1 -0.000454512 -0.000126480 -0.000013797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716185 RMS 0.001027128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016262877 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 6.97322 # 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 1.661271 1.156836 0.198295 2 6 0 1.409219 0.033924 -0.438053 3 6 0 0.794060 -1.185182 0.207195 4 6 0 -0.794266 -1.185082 0.207124 5 6 0 -1.409214 0.034178 -0.438038 6 6 0 -1.661069 1.157098 0.198374 7 1 0 1.143094 -2.078002 -0.297208 8 1 0 1.128516 -1.248242 1.235492 9 1 0 -1.143371 -2.077794 -0.297419 10 1 0 2.062283 2.016288 -0.304272 11 1 0 1.463686 1.270104 1.248633 12 1 0 -1.128819 -1.248227 1.235385 13 1 0 1.600097 -0.030790 -1.495010 14 1 0 -1.600106 -0.030436 -1.494998 15 1 0 -1.463463 1.270275 1.248718 16 1 0 -2.061931 2.016647 -0.304146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315067 0.000000 3 C 2.497436 1.510293 0.000000 4 C 3.393276 2.599533 1.588326 0.000000 5 C 3.330639 2.818433 2.599535 1.510295 0.000000 6 C 3.322340 3.330650 3.393230 2.497445 1.315067 7 H 3.313338 2.133282 1.083224 2.192035 3.315933 8 H 2.672828 2.126851 1.083159 2.181426 3.299299 9 H 4.309824 3.315848 2.192038 1.083223 2.133277 10 H 1.073332 2.091448 3.481293 4.320899 3.999743 11 H 1.074746 2.091893 2.749805 3.494428 3.553298 12 H 3.826812 3.299385 2.181424 1.083159 2.126859 13 H 2.069173 1.076002 2.209031 3.156362 3.190198 14 H 3.861792 3.190190 3.156411 2.209028 1.076002 15 H 3.298518 3.553317 3.494345 2.749822 2.091895 16 H 3.854083 3.999750 4.320864 3.481299 2.091447 6 7 8 9 10 6 C 0.000000 7 H 4.309850 0.000000 8 H 3.826625 1.742953 0.000000 9 H 3.313359 2.286465 2.863468 0.000000 10 H 3.854116 4.196208 3.728264 5.199786 0.000000 11 H 3.298470 3.701651 2.540586 4.516132 1.823903 12 H 2.672877 2.863382 2.257335 1.742952 4.817752 13 H 3.861843 2.415503 3.026585 3.626440 2.412882 14 H 2.069170 3.626620 4.047716 2.415465 4.361193 15 H 1.074746 4.516080 3.614063 3.701697 3.924181 16 H 1.073332 5.199844 4.817565 4.196218 4.124214 11 12 13 14 15 11 H 0.000000 12 H 3.614312 0.000000 13 H 3.039491 4.047739 0.000000 14 H 4.313437 3.026569 3.200203 0.000000 15 H 2.927149 2.540673 4.313492 3.039490 0.000000 16 H 3.924082 3.728305 4.361262 2.412874 1.823903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309467 2.9738443 2.0932095 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3559086623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000083 0.000140 Rot= 1.000000 -0.000013 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=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677305602 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004232183 -0.001114490 0.000025642 2 6 0.000103904 0.000504027 -0.000297304 3 6 -0.000058215 0.000647823 0.000250418 4 6 0.000058134 0.000647202 0.000249129 5 6 -0.000103777 0.000504373 -0.000297226 6 6 -0.004232205 -0.001114038 0.000026701 7 1 -0.000001352 0.000034934 0.000059604 8 1 -0.000001094 0.000102928 0.000017208 9 1 0.000001453 0.000034922 0.000059274 10 1 0.000390994 -0.000108849 -0.000019079 11 1 0.000665920 -0.000178471 -0.000069574 12 1 0.000000952 0.000102666 0.000017076 13 1 -0.000275961 0.000112052 0.000033272 14 1 0.000276003 0.000112133 0.000033298 15 1 -0.000665962 -0.000178467 -0.000069505 16 1 -0.000390976 -0.000108744 -0.000018936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232205 RMS 0.000929669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021366528 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 7.26382 # 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 1.686427 1.151317 0.198652 2 6 0 1.408970 0.035760 -0.440197 3 6 0 0.793692 -1.181352 0.208731 4 6 0 -0.793899 -1.181255 0.208652 5 6 0 -1.408964 0.036017 -0.440181 6 6 0 -1.686225 1.151582 0.198738 7 1 0 1.143111 -2.075552 -0.293162 8 1 0 1.128604 -1.241038 1.237077 9 1 0 -1.143381 -2.075343 -0.293397 10 1 0 2.088971 2.009000 -0.305702 11 1 0 1.509500 1.259866 1.253253 12 1 0 -1.128917 -1.241043 1.236957 13 1 0 1.580160 -0.024677 -1.500842 14 1 0 -1.580166 -0.024317 -1.500831 15 1 0 -1.509279 1.260035 1.253346 16 1 0 -2.088617 2.009366 -0.305564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315134 0.000000 3 C 2.497683 1.510310 0.000000 4 C 3.404851 2.598992 1.587590 0.000000 5 C 3.351633 2.817933 2.598993 1.510312 0.000000 6 C 3.372651 3.351645 3.404800 2.497693 1.315134 7 H 3.309042 2.133059 1.083321 2.191710 3.315633 8 H 2.666994 2.126515 1.083154 2.181111 3.298987 9 H 4.319868 3.315539 2.191712 1.083321 2.133054 10 H 1.073329 2.091451 3.481485 4.330500 4.018246 11 H 1.074835 2.091964 2.750081 3.515097 3.589283 12 H 3.837659 3.299082 2.181109 1.083154 2.126523 13 H 2.069429 1.076070 2.208862 3.145823 3.172309 14 H 3.865357 3.172299 3.145875 2.208858 1.076070 15 H 3.367007 3.589306 3.515006 2.750101 2.091966 16 H 3.904029 4.018253 4.330460 3.481491 2.091449 6 7 8 9 10 6 C 0.000000 7 H 4.319896 0.000000 8 H 3.837452 1.743059 0.000000 9 H 3.309066 2.286492 2.863622 0.000000 10 H 3.904066 4.192657 3.723603 5.208657 0.000000 11 H 3.366954 3.694678 2.529795 4.533599 1.824097 12 H 2.667048 2.863526 2.257521 1.743058 4.826737 13 H 3.865414 2.419833 3.029792 3.616742 2.413109 14 H 2.069425 3.616942 4.039057 2.419790 4.361797 15 H 1.074835 4.533542 3.635115 3.694732 3.992366 16 H 1.073329 5.208721 4.826529 4.192668 4.177588 11 12 13 14 15 11 H 0.000000 12 H 3.635389 0.000000 13 H 3.039751 4.039083 0.000000 14 H 4.333605 3.029774 3.160326 0.000000 15 H 3.018779 2.529889 4.333668 3.039749 0.000000 16 H 3.992256 3.723649 4.361874 2.413100 1.824097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559416 2.9309662 2.0787990 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0724229647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000071 0.000122 Rot= 1.000000 -0.000031 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677912283 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.46D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.003824624 -0.001098143 -0.000004485 2 6 -0.000026684 0.000539968 -0.000260208 3 6 -0.000053765 0.000588184 0.000253786 4 6 0.000053642 0.000587520 0.000252365 5 6 0.000026863 0.000540360 -0.000260148 6 6 -0.003824657 -0.001097802 -0.000003309 7 1 0.000000032 0.000033318 0.000054194 8 1 0.000001653 0.000094475 0.000016092 9 1 0.000000076 0.000033304 0.000053833 10 1 0.000340700 -0.000095246 -0.000021606 11 1 0.000632404 -0.000188885 -0.000106369 12 1 -0.000001815 0.000094193 0.000015947 13 1 -0.000288817 0.000126351 0.000068810 14 1 0.000288883 0.000126451 0.000068858 15 1 -0.000632466 -0.000188907 -0.000106315 16 1 -0.000340674 -0.000095141 -0.000021445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824657 RMS 0.000848921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.027124052 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.55445 # 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 1.711225 1.145529 0.198790 2 6 0 1.407937 0.037896 -0.442210 3 6 0 0.793322 -1.177565 0.210399 4 6 0 -0.793530 -1.177473 0.210310 5 6 0 -1.407930 0.038155 -0.442194 6 6 0 -1.711023 1.145795 0.198885 7 1 0 1.143228 -2.072962 -0.289232 8 1 0 1.128866 -1.233934 1.238718 9 1 0 -1.143487 -2.072751 -0.289496 10 1 0 2.114276 2.001844 -0.307477 11 1 0 1.556444 1.248450 1.257497 12 1 0 -1.129193 -1.233962 1.238584 13 1 0 1.558012 -0.017391 -1.506391 14 1 0 -1.558013 -0.017022 -1.506380 15 1 0 -1.556228 1.248616 1.257599 16 1 0 -2.113919 2.002217 -0.307326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.497888 1.510297 0.000000 4 C 3.416178 2.597954 1.586852 0.000000 5 C 3.371390 2.815867 2.597954 1.510299 0.000000 6 C 3.422249 3.371403 3.416121 2.497900 1.315186 7 H 3.304462 2.132884 1.083420 2.191454 3.314908 8 H 2.661284 2.126253 1.083147 2.180921 3.298335 9 H 4.329565 3.314803 2.191457 1.083420 2.132879 10 H 1.073328 2.091450 3.481632 4.339528 4.034869 11 H 1.074900 2.092009 2.750330 3.536111 3.625090 12 H 3.848522 3.298442 2.180919 1.083147 2.126263 13 H 2.069662 1.076132 2.208647 3.134103 3.151573 14 H 3.866141 3.151560 3.134161 2.208643 1.076132 15 H 3.436270 3.625117 3.536010 2.750352 2.092010 16 H 3.952443 4.034876 4.339482 3.481639 2.091447 6 7 8 9 10 6 C 0.000000 7 H 4.329596 0.000000 8 H 3.848290 1.743216 0.000000 9 H 3.304490 2.286715 2.864026 0.000000 10 H 3.952485 4.188951 3.719141 5.216864 0.000000 11 H 3.436210 3.687125 2.519008 4.551175 1.824260 12 H 2.661343 2.863919 2.258059 1.743215 4.835374 13 H 3.866207 2.424643 3.033111 3.606028 2.413325 14 H 2.069658 3.606250 4.029361 2.424595 4.358772 15 H 1.074900 4.551113 3.656931 3.687186 4.060717 16 H 1.073328 5.216936 4.835141 4.188965 4.228196 11 12 13 14 15 11 H 0.000000 12 H 3.657235 0.000000 13 H 3.039972 4.029392 0.000000 14 H 4.352042 3.033093 3.116024 0.000000 15 H 3.112672 2.519110 4.352115 3.039971 0.000000 16 H 4.060592 3.719191 4.358859 2.413315 1.824260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7820938 2.8903462 2.0651725 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8157256475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000064 0.000101 Rot= 1.000000 -0.000049 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678472555 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.44D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003478486 -0.001077780 -0.000033683 2 6 -0.000110159 0.000566582 -0.000218573 3 6 -0.000050755 0.000537287 0.000250073 4 6 0.000050593 0.000536575 0.000248500 5 6 0.000110401 0.000567050 -0.000218525 6 6 -0.003478540 -0.001077543 -0.000032373 7 1 0.000000761 0.000032039 0.000048342 8 1 0.000003732 0.000085892 0.000014759 9 1 -0.000000643 0.000032025 0.000047945 10 1 0.000301306 -0.000085077 -0.000022373 11 1 0.000596555 -0.000195007 -0.000140487 12 1 -0.000003916 0.000085587 0.000014597 13 1 -0.000289935 0.000136137 0.000102182 14 1 0.000290026 0.000136262 0.000102262 15 1 -0.000596640 -0.000195059 -0.000140457 16 1 -0.000301271 -0.000084970 -0.000022189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478540 RMS 0.000780836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.033010565 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 7.84509 # 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 1.735726 1.139497 0.198693 2 6 0 1.406327 0.040305 -0.444033 3 6 0 0.792947 -1.173811 0.212155 4 6 0 -0.793156 -1.173725 0.212054 5 6 0 -1.406318 0.040568 -0.444016 6 6 0 -1.735524 1.139766 0.198797 7 1 0 1.143404 -2.070215 -0.285499 8 1 0 1.129275 -1.227021 1.240377 9 1 0 -1.143652 -2.070003 -0.285798 10 1 0 2.138570 1.994751 -0.309530 11 1 0 1.604131 1.236022 1.261175 12 1 0 -1.129617 -1.227077 1.240225 13 1 0 1.534332 -0.009086 -1.511432 14 1 0 -1.534326 -0.008705 -1.511421 15 1 0 -1.603922 1.236184 1.261288 16 1 0 -2.138209 1.995132 -0.309363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315227 0.000000 3 C 2.498081 1.510263 0.000000 4 C 3.427305 2.596545 1.586104 0.000000 5 C 3.390156 2.812645 2.596545 1.510266 0.000000 6 C 3.471249 3.390172 3.427241 2.498094 1.315227 7 H 3.299627 2.132735 1.083521 2.191237 3.313852 8 H 2.655804 2.126055 1.083138 2.180833 3.297453 9 H 4.338944 3.313734 2.191240 1.083521 2.132729 10 H 1.073329 2.091442 3.481759 4.348139 4.050081 11 H 1.074943 2.092032 2.750593 3.557320 3.660545 12 H 3.859489 3.297574 2.180830 1.083139 2.126066 13 H 2.069863 1.076182 2.208391 3.121537 3.128781 14 H 3.864724 3.128763 3.121600 2.208386 1.076182 15 H 3.505952 3.660579 3.557209 2.750617 2.092034 16 H 3.999701 4.050089 4.348088 3.481767 2.091440 6 7 8 9 10 6 C 0.000000 7 H 4.338979 0.000000 8 H 3.859228 1.743409 0.000000 9 H 3.299660 2.287056 2.864616 0.000000 10 H 3.999750 4.185079 3.714930 5.224536 0.000000 11 H 3.505882 3.679086 2.508486 4.568724 1.824393 12 H 2.655869 2.864497 2.258893 1.743407 4.843859 13 H 3.864803 2.429813 3.036427 3.594601 2.413511 14 H 2.069858 3.594850 4.018887 2.429758 4.352992 15 H 1.074943 4.568656 3.679426 3.679156 4.129060 16 H 1.073329 5.224615 4.843596 4.185095 4.276780 11 12 13 14 15 11 H 0.000000 12 H 3.679766 0.000000 13 H 3.040151 4.018924 0.000000 14 H 4.368815 3.036409 3.068658 0.000000 15 H 3.208053 2.508597 4.368903 3.040149 0.000000 16 H 4.128916 3.714985 4.353094 2.413500 1.824393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8095543 2.8515558 2.0520948 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5808578861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000062 0.000080 Rot= 1.000000 -0.000065 0.000000 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) = -231.678991876 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-06 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 2.41D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003179631 -0.001053155 -0.000061562 2 6 -0.000151447 0.000583582 -0.000173301 3 6 -0.000048161 0.000494299 0.000240371 4 6 0.000047962 0.000493535 0.000238617 5 6 0.000151761 0.000584161 -0.000173257 6 6 -0.003179716 -0.001053020 -0.000060096 7 1 0.000000960 0.000031018 0.000042313 8 1 0.000005126 0.000077346 0.000013338 9 1 -0.000000831 0.000031006 0.000041873 10 1 0.000270608 -0.000077561 -0.000022184 11 1 0.000557728 -0.000196921 -0.000169318 12 1 -0.000005336 0.000077012 0.000013155 13 1 -0.000280384 0.000141498 0.000130611 14 1 0.000280503 0.000141657 0.000130736 15 1 -0.000557838 -0.000197007 -0.000169322 16 1 -0.000270567 -0.000077449 -0.000021974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179716 RMS 0.000721789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038609511 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 8.13574 # 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 1.760011 1.133242 0.198353 2 6 0 1.404364 0.042957 -0.445616 3 6 0 0.792568 -1.170069 0.213957 4 6 0 -0.792779 -1.169989 0.213842 5 6 0 -1.404353 0.043224 -0.445599 6 6 0 -1.759810 1.133512 0.198469 7 1 0 1.143601 -2.067298 -0.282021 8 1 0 1.129795 -1.220359 1.242022 9 1 0 -1.143836 -2.067083 -0.282361 10 1 0 2.162240 1.987640 -0.311798 11 1 0 1.652207 1.222751 1.264147 12 1 0 -1.130157 -1.220447 1.241850 13 1 0 1.509809 0.000068 -1.515798 14 1 0 -1.509791 0.000465 -1.515787 15 1 0 -1.652007 1.222903 1.264273 16 1 0 -2.161874 1.988029 -0.311610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315258 0.000000 3 C 2.498286 1.510220 0.000000 4 C 3.438291 2.594910 1.585346 0.000000 5 C 3.408227 2.808717 2.594909 1.510222 0.000000 6 C 3.519821 3.408248 3.438220 2.498299 1.315257 7 H 3.294568 2.132589 1.083623 2.191030 3.312571 8 H 2.650633 2.125906 1.083129 2.180822 3.296455 9 H 4.348045 3.312438 2.191033 1.083623 2.132583 10 H 1.073330 2.091428 3.481888 4.356495 4.064386 11 H 1.074965 2.092039 2.750902 3.578589 3.695548 12 H 3.870635 3.296594 2.180819 1.083129 2.125919 13 H 2.070024 1.076219 2.208101 3.108472 3.104758 14 H 3.861744 3.104734 3.108540 2.208096 1.076219 15 H 3.575765 3.695592 3.578467 2.750929 2.092042 16 H 4.046222 4.064397 4.356436 3.481896 2.091426 6 7 8 9 10 6 C 0.000000 7 H 4.348086 0.000000 8 H 3.870340 1.743618 0.000000 9 H 3.294606 2.287438 2.865325 0.000000 10 H 4.046280 4.181032 3.711004 5.231805 0.000000 11 H 3.575681 3.670659 2.498437 4.586126 1.824497 12 H 2.650704 2.865190 2.259953 1.743617 4.852373 13 H 3.861841 2.435224 3.039642 3.582780 2.413653 14 H 2.070018 3.583059 4.007910 2.435162 4.345372 15 H 1.074966 4.586052 3.702493 3.670739 4.197297 16 H 1.073330 5.231895 4.852074 4.181052 4.324114 11 12 13 14 15 11 H 0.000000 12 H 3.702873 0.000000 13 H 3.040283 4.007955 0.000000 14 H 4.384090 3.039623 3.019600 0.000000 15 H 3.304215 2.498558 4.384199 3.040282 0.000000 16 H 4.197128 3.711065 4.345494 2.413641 1.824498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8384970 2.8141314 2.0393214 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3622541830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000065 0.000060 Rot= 1.000000 -0.000079 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.679473659 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002915599 -0.001024228 -0.000087439 2 6 -0.000157122 0.000591180 -0.000126079 3 6 -0.000045372 0.000458135 0.000226025 4 6 0.000045135 0.000457308 0.000224053 5 6 0.000157518 0.000591906 -0.000126032 6 6 -0.002915721 -0.001024200 -0.000085791 7 1 0.000000764 0.000030163 0.000036382 8 1 0.000005864 0.000069029 0.000011924 9 1 -0.000000620 0.000030155 0.000035890 10 1 0.000246561 -0.000071983 -0.000021639 11 1 0.000515912 -0.000194972 -0.000191264 12 1 -0.000006102 0.000068660 0.000011715 13 1 -0.000261929 0.000142804 0.000152392 14 1 0.000262076 0.000143005 0.000152576 15 1 -0.000516048 -0.000195098 -0.000191314 16 1 -0.000246513 -0.000071863 -0.000021398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915721 RMS 0.000668864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043657181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 8.42641 # 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 1.784173 1.126776 0.197774 2 6 0 1.402273 0.045817 -0.446931 3 6 0 0.792186 -1.166305 0.215772 4 6 0 -0.792400 -1.166232 0.215639 5 6 0 -1.402258 0.046090 -0.446913 6 6 0 -1.783974 1.127047 0.197904 7 1 0 1.143785 -2.064199 -0.278828 8 1 0 1.130389 -1.213977 1.243632 9 1 0 -1.144004 -2.063980 -0.279219 10 1 0 2.185654 1.980422 -0.314224 11 1 0 1.700358 1.208789 1.266330 12 1 0 -1.130775 -1.214104 1.243433 13 1 0 1.485089 0.009901 -1.519380 14 1 0 -1.485056 0.010319 -1.519369 15 1 0 -1.700171 1.208929 1.266471 16 1 0 -2.185283 1.980822 -0.314012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315282 0.000000 3 C 2.498517 1.510173 0.000000 4 C 3.449194 2.593194 1.584586 0.000000 5 C 3.425909 2.804532 2.593191 1.510175 0.000000 6 C 3.568147 3.425936 3.449113 2.498532 1.315281 7 H 3.289312 2.132426 1.083727 2.190811 3.311179 8 H 2.645822 2.125795 1.083120 2.180863 3.295453 9 H 4.356911 3.311027 2.190815 1.083726 2.132419 10 H 1.073331 2.091409 3.482031 4.364744 4.078279 11 H 1.074970 2.092038 2.751276 3.599795 3.730054 12 H 3.882016 3.295613 2.180861 1.083120 2.125809 13 H 2.070141 1.076242 2.207788 3.095244 3.080303 14 H 3.857839 3.080269 3.095318 2.207782 1.076242 15 H 3.645479 3.730112 3.599660 2.751306 2.092040 16 H 4.092420 4.078293 4.364677 3.482040 2.091406 6 7 8 9 10 6 C 0.000000 7 H 4.356959 0.000000 8 H 3.881681 1.743829 0.000000 9 H 3.289356 2.287789 2.866085 0.000000 10 H 4.092489 4.176805 3.707382 5.238801 0.000000 11 H 3.645378 3.661931 2.489011 4.603275 1.824576 12 H 2.645900 2.865931 2.261165 1.743827 4.861070 13 H 3.857959 2.440768 3.042684 3.570870 2.413741 14 H 2.070135 3.571187 3.996702 2.440698 4.336795 15 H 1.074971 4.603194 3.725998 3.662023 4.265377 16 H 1.073331 5.238905 4.860728 4.176828 4.370937 11 12 13 14 15 11 H 0.000000 12 H 3.726427 0.000000 13 H 3.040371 3.996758 0.000000 14 H 4.398103 3.042664 2.970145 0.000000 15 H 3.400529 2.489143 4.398240 3.040369 0.000000 16 H 4.265176 3.707449 4.336943 2.413728 1.824577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691025 2.7776278 2.0266243 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1543459305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000073 0.000040 Rot= 1.000000 -0.000092 0.000000 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679919921 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.53D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002676082 -0.000991032 -0.000110521 2 6 -0.000134697 0.000589911 -0.000079052 3 6 -0.000042082 0.000427589 0.000208460 4 6 0.000041805 0.000426684 0.000206219 5 6 0.000135186 0.000590829 -0.000078992 6 6 -0.002676249 -0.000991122 -0.000108656 7 1 0.000000300 0.000029377 0.000030791 8 1 0.000006012 0.000061130 0.000010582 9 1 -0.000000138 0.000029375 0.000030234 10 1 0.000227307 -0.000067764 -0.000021092 11 1 0.000471617 -0.000189674 -0.000205643 12 1 -0.000006284 0.000060717 0.000010339 13 1 -0.000236765 0.000140603 0.000166820 14 1 0.000236941 0.000140857 0.000167078 15 1 -0.000471780 -0.000189848 -0.000205752 16 1 -0.000227255 -0.000067631 -0.000020814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676249 RMS 0.000619920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.047989261 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 8.71708 # 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 1.808296 1.120108 0.196969 2 6 0 1.400264 0.048851 -0.447963 3 6 0 0.791807 -1.162486 0.217568 4 6 0 -0.792024 -1.162422 0.217414 5 6 0 -1.400244 0.049132 -0.447945 6 6 0 -1.808099 1.120378 0.197117 7 1 0 1.143925 -2.060910 -0.275925 8 1 0 1.131018 -1.207875 1.245190 9 1 0 -1.144125 -2.060687 -0.276380 10 1 0 2.209139 1.973014 -0.316762 11 1 0 1.748303 1.194276 1.267690 12 1 0 -1.131434 -1.208051 1.244960 13 1 0 1.460751 0.020250 -1.522132 14 1 0 -1.460699 0.020697 -1.522119 15 1 0 -1.748133 1.194396 1.267850 16 1 0 -2.208761 1.973425 -0.316520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315302 0.000000 3 C 2.498781 1.510129 0.000000 4 C 3.460061 2.591532 1.583831 0.000000 5 C 3.443492 2.800508 2.591527 1.510131 0.000000 6 C 3.616395 3.443529 3.459971 2.498798 1.315301 7 H 3.283884 2.132229 1.083831 2.190562 3.309783 8 H 2.641397 2.125705 1.083112 2.180935 3.294550 9 H 4.365581 3.309608 2.190567 1.083830 2.132221 10 H 1.073332 2.091386 3.482197 4.373017 4.092209 11 H 1.074962 2.092031 2.751720 3.620824 3.764055 12 H 3.893664 3.294736 2.180933 1.083112 2.125722 13 H 2.070213 1.076250 2.207466 3.082163 3.056142 14 H 3.853609 3.056095 3.082243 2.207459 1.076250 15 H 3.714902 3.764133 3.620675 2.751754 2.092035 16 H 4.138668 4.092228 4.372939 3.482207 2.091382 6 7 8 9 10 6 C 0.000000 7 H 4.365639 0.000000 8 H 3.893279 1.744027 0.000000 9 H 3.283935 2.288049 2.866834 0.000000 10 H 4.138751 4.172397 3.704064 5.245641 0.000000 11 H 3.714779 3.652980 2.480298 4.620073 1.824633 12 H 2.641483 2.866656 2.262451 1.744025 4.870069 13 H 3.853761 2.446352 3.045503 3.559153 2.413770 14 H 2.070207 3.559516 3.985522 2.446272 4.328064 15 H 1.074962 4.619985 3.749791 3.653086 4.333272 16 H 1.073332 5.245762 4.869675 4.172424 4.417900 11 12 13 14 15 11 H 0.000000 12 H 3.750277 0.000000 13 H 3.040415 3.985592 0.000000 14 H 4.411124 3.045483 2.921450 0.000000 15 H 3.496437 2.480442 4.411299 3.040414 0.000000 16 H 4.333030 3.704139 4.328246 2.413755 1.824634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015421 2.7416562 2.0138098 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9520062351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000086 0.000021 Rot= 1.000000 -0.000102 0.000000 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680331844 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002453094 -0.000953633 -0.000130097 2 6 -0.000092180 0.000580562 -0.000034441 3 6 -0.000038210 0.000401398 0.000189058 4 6 0.000037886 0.000400393 0.000186475 5 6 0.000092774 0.000581725 -0.000034357 6 6 -0.002453310 -0.000953860 -0.000127965 7 1 -0.000000314 0.000028569 0.000025730 8 1 0.000005671 0.000053809 0.000009350 9 1 0.000000500 0.000028576 0.000025090 10 1 0.000211212 -0.000064471 -0.000020688 11 1 0.000425743 -0.000181634 -0.000212505 12 1 -0.000005985 0.000053337 0.000009063 13 1 -0.000207289 0.000135547 0.000173996 14 1 0.000207497 0.000135866 0.000174347 15 1 -0.000425934 -0.000181864 -0.000212691 16 1 -0.000211155 -0.000064321 -0.000020366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453310 RMS 0.000573524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051624224 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.00774 # 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 1.832448 1.113240 0.195956 2 6 0 1.398519 0.052025 -0.448714 3 6 0 0.791436 -1.158574 0.219325 4 6 0 -0.791656 -1.158521 0.219143 5 6 0 -1.398492 0.052317 -0.448694 6 6 0 -1.832253 1.113509 0.196125 7 1 0 1.143996 -2.057429 -0.273299 8 1 0 1.131644 -1.202031 1.246693 9 1 0 -1.144172 -2.057198 -0.273834 10 1 0 2.232957 1.965340 -0.319373 11 1 0 1.795796 1.179330 1.268238 12 1 0 -1.132098 -1.202267 1.246422 13 1 0 1.437286 0.030967 -1.524055 14 1 0 -1.437208 0.031453 -1.524040 15 1 0 -1.795650 1.179423 1.268421 16 1 0 -2.232571 1.965766 -0.319093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315321 0.000000 3 C 2.499078 1.510092 0.000000 4 C 3.470930 2.590043 1.583092 0.000000 5 C 3.461229 2.797012 2.590037 1.510094 0.000000 6 C 3.664701 3.461279 3.470828 2.499098 1.315321 7 H 3.278309 2.131982 1.083936 2.190271 3.308480 8 H 2.637357 2.125625 1.083104 2.181017 3.293829 9 H 4.374088 3.308275 2.190276 1.083935 2.131973 10 H 1.073334 2.091361 3.482387 4.381414 4.106556 11 H 1.074942 2.092025 2.752227 3.641573 3.797564 12 H 3.905584 3.294049 2.181014 1.083105 2.125644 13 H 2.070242 1.076245 2.207148 3.069496 3.032903 14 H 3.849584 3.032837 3.069583 2.207139 1.076245 15 H 3.783868 3.797670 3.641408 2.752266 2.092029 16 H 4.185266 4.106582 4.381325 3.482399 2.091356 6 7 8 9 10 6 C 0.000000 7 H 4.374159 0.000000 8 H 3.905137 1.744201 0.000000 9 H 3.278368 2.288168 2.867516 0.000000 10 H 4.185366 4.167809 3.701039 5.252417 0.000000 11 H 3.783715 3.643870 2.472335 4.636433 1.824673 12 H 2.637453 2.867309 2.263742 1.744199 4.879451 13 H 3.849780 2.451899 3.048072 3.547875 2.413741 14 H 2.070235 3.548295 3.974600 2.451806 4.319867 15 H 1.074943 4.636338 3.773704 3.643994 4.400957 16 H 1.073334 5.252561 4.878991 4.167841 4.465527 11 12 13 14 15 11 H 0.000000 12 H 3.774261 0.000000 13 H 3.040422 3.974688 0.000000 14 H 4.423433 3.048051 2.874495 0.000000 15 H 3.591446 2.472495 4.423658 3.040420 0.000000 16 H 4.400664 3.701123 4.320096 2.413724 1.824674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9359645 2.7059093 2.0007295 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7508646994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000102 0.000005 Rot= 1.000000 -0.000110 0.000000 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.680710231 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-02 3.76D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.53D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002240900 -0.000912182 -0.000145679 2 6 -0.000037680 0.000564174 0.000005793 3 6 -0.000033837 0.000378276 0.000169076 4 6 0.000033453 0.000377134 0.000166048 5 6 0.000038396 0.000565649 0.000005912 6 6 -0.002241164 -0.000912576 -0.000143215 7 1 -0.000000976 0.000027666 0.000021316 8 1 0.000004966 0.000047176 0.000008253 9 1 0.000001193 0.000027685 0.000020568 10 1 0.000196891 -0.000061784 -0.000020427 11 1 0.000379430 -0.000171503 -0.000212504 12 1 -0.000005334 0.000046626 0.000007907 13 1 -0.000175885 0.000128336 0.000174660 14 1 0.000176126 0.000128737 0.000175129 15 1 -0.000379650 -0.000171805 -0.000212786 16 1 -0.000196830 -0.000061609 -0.000020050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241164 RMS 0.000528807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054661175 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.29841 # 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 1.856671 1.106175 0.194758 2 6 0 1.397185 0.055309 -0.449196 3 6 0 0.791077 -1.154537 0.221026 4 6 0 -0.791302 -1.154497 0.220809 5 6 0 -1.397149 0.055615 -0.449174 6 6 0 -1.856480 1.106442 0.194955 7 1 0 1.143982 -2.053756 -0.270919 8 1 0 1.132234 -1.196404 1.248139 9 1 0 -1.144127 -2.053515 -0.271557 10 1 0 2.257298 1.957340 -0.322028 11 1 0 1.842628 1.164047 1.268022 12 1 0 -1.132739 -1.196719 1.247815 13 1 0 1.415076 0.041926 -1.525193 14 1 0 -1.414962 0.042465 -1.525175 15 1 0 -1.842512 1.164103 1.268233 16 1 0 -2.256901 1.957783 -0.321699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315342 0.000000 3 C 2.499401 1.510064 0.000000 4 C 3.481821 2.588825 1.582379 0.000000 5 C 3.479320 2.794334 2.588816 1.510066 0.000000 6 C 3.713151 3.479389 3.481704 2.499424 1.315341 7 H 3.272605 2.131677 1.084041 2.189928 3.307351 8 H 2.633684 2.125543 1.083099 2.181090 3.293357 9 H 4.382452 3.307108 2.189935 1.084040 2.131666 10 H 1.073336 2.091336 3.482598 4.390007 4.121614 11 H 1.074916 2.092023 2.752780 3.661951 3.830605 12 H 3.917757 3.293620 2.181087 1.083099 2.125565 13 H 2.070233 1.076229 2.206848 3.057459 3.011082 14 H 3.846197 3.010991 3.057555 2.206838 1.076229 15 H 3.852228 3.830748 3.661766 2.752826 2.092028 16 H 4.232426 4.121651 4.389904 3.482612 2.091331 6 7 8 9 10 6 C 0.000000 7 H 4.382540 0.000000 8 H 3.917232 1.744341 0.000000 9 H 3.272676 2.288110 2.868090 0.000000 10 H 4.232548 4.163048 3.698282 5.259201 0.000000 11 H 3.852037 3.634653 2.465113 4.652281 1.824698 12 H 2.633793 2.867843 2.264973 1.744340 4.889257 13 H 3.846451 2.457351 3.050382 3.537230 2.413660 14 H 2.070225 3.537725 3.964124 2.457243 4.312749 15 H 1.074917 4.652177 3.797567 3.634799 4.468399 16 H 1.073336 5.259375 4.888714 4.163087 4.514198 11 12 13 14 15 11 H 0.000000 12 H 3.798214 0.000000 13 H 3.040396 3.964237 0.000000 14 H 4.435289 3.050361 2.830038 0.000000 15 H 3.685140 2.465294 4.435582 3.040394 0.000000 16 H 4.468038 3.698378 4.313041 2.413640 1.824700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9724858 2.6701762 1.9872866 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5475309822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000120 -0.000008 Rot= 1.000000 -0.000115 0.000000 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681055802 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-02 3.76D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.50D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002035793 -0.000866990 -0.000157095 2 6 0.000021097 0.000542047 0.000040209 3 6 -0.000029142 0.000356958 0.000149583 4 6 0.000028680 0.000355625 0.000145964 5 6 -0.000020239 0.000543926 0.000040376 6 6 -0.002036105 -0.000867597 -0.000154199 7 1 -0.000001599 0.000026616 0.000017596 8 1 0.000004035 0.000041279 0.000007297 9 1 0.000001858 0.000026651 0.000016704 10 1 0.000183251 -0.000059461 -0.000020225 11 1 0.000333893 -0.000159947 -0.000206800 12 1 -0.000004472 0.000040624 0.000006873 13 1 -0.000144716 0.000119675 0.000170041 14 1 0.000144994 0.000120182 0.000170662 15 1 -0.000334143 -0.000160339 -0.000207209 16 1 -0.000183185 -0.000059250 -0.000019777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036105 RMS 0.000485314 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 = 0.000000175 at pt 37 Maximum DWI gradient std dev = 0.057124561 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 9.58907 # 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 1.880983 1.098916 0.193399 2 6 0 1.396365 0.058675 -0.449432 3 6 0 0.790734 -1.150348 0.222666 4 6 0 -0.790965 -1.150325 0.222402 5 6 0 -1.396315 0.059003 -0.449407 6 6 0 -1.880798 1.099177 0.193632 7 1 0 1.143873 -2.049896 -0.268740 8 1 0 1.132763 -1.190944 1.249536 9 1 0 -1.143978 -2.049641 -0.269517 10 1 0 2.282271 1.948969 -0.324705 11 1 0 1.888631 1.148503 1.267112 12 1 0 -1.133334 -1.191363 1.249141 13 1 0 1.394378 0.053024 -1.525618 14 1 0 -1.394217 0.053637 -1.525594 15 1 0 -1.888558 1.148507 1.267358 16 1 0 -2.281859 1.949435 -0.324312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315366 0.000000 3 C 2.499737 1.510047 0.000000 4 C 3.492740 2.587944 1.581699 0.000000 5 C 3.497900 2.792680 2.587932 1.510049 0.000000 6 C 3.761782 3.497996 3.492605 2.499765 1.315365 7 H 3.266790 2.131307 1.084147 2.189532 3.306456 8 H 2.630345 2.125448 1.083095 2.181143 3.293176 9 H 4.390682 3.306162 2.189539 1.084145 2.131293 10 H 1.073338 2.091315 3.482824 4.398832 4.137574 11 H 1.074885 2.092027 2.753355 3.681884 3.863201 12 H 3.930150 3.293497 2.181139 1.083095 2.125474 13 H 2.070192 1.076203 2.206578 3.046202 2.991026 14 H 3.843759 2.990902 3.046310 2.206565 1.076203 15 H 3.919858 3.863395 3.681673 2.753410 2.092033 16 H 4.280265 4.137627 4.398712 3.482840 2.091308 6 7 8 9 10 6 C 0.000000 7 H 4.390796 0.000000 8 H 3.929521 1.744444 0.000000 9 H 3.266874 2.287852 2.868524 0.000000 10 H 4.280416 4.158124 3.695762 5.266033 0.000000 11 H 3.919617 3.625364 2.458589 4.667555 1.824713 12 H 2.630471 2.868225 2.266096 1.744442 4.899493 13 H 3.844092 2.462674 3.052438 3.527356 2.413535 14 H 2.070182 3.527951 3.954233 2.462545 4.307084 15 H 1.074886 4.667442 3.821220 3.625538 4.535550 16 H 1.073338 5.266249 4.898839 4.158171 4.564130 11 12 13 14 15 11 H 0.000000 12 H 3.821985 0.000000 13 H 3.040346 3.954380 0.000000 14 H 4.446913 3.052416 2.788595 0.000000 15 H 3.777189 2.458798 4.447299 3.040344 0.000000 16 H 4.535098 3.695873 4.307463 2.413511 1.824715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0111842 2.6343470 1.9734368 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3397315419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000140 -0.000019 Rot= 1.000000 -0.000120 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681369369 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=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-02 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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-06 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.44D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001835759 -0.000818588 -0.000164496 2 6 0.000077492 0.000515692 0.000068052 3 6 -0.000024358 0.000336275 0.000131407 4 6 0.000023786 0.000334671 0.000126978 5 6 -0.000076458 0.000518106 0.000068283 6 6 -0.001836115 -0.000819476 -0.000161021 7 1 -0.000002120 0.000025393 0.000014552 8 1 0.000003006 0.000036106 0.000006479 9 1 0.000002436 0.000025449 0.000013462 10 1 0.000169519 -0.000057299 -0.000019969 11 1 0.000290237 -0.000147599 -0.000196931 12 1 -0.000003537 0.000035305 0.000005948 13 1 -0.000115522 0.000110232 0.000161686 14 1 0.000115843 0.000110879 0.000162514 15 1 -0.000290520 -0.000148111 -0.000197513 16 1 -0.000169446 -0.000057035 -0.000019429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836115 RMS 0.000442863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059279761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 9.87973 # 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 1.905380 1.091462 0.191902 2 6 0 1.396112 0.062103 -0.449450 3 6 0 0.790409 -1.145986 0.224245 4 6 0 -0.790650 -1.145986 0.223916 5 6 0 -1.396045 0.062461 -0.449419 6 6 0 -1.905203 1.091716 0.192184 7 1 0 1.143667 -2.045857 -0.266715 8 1 0 1.133209 -1.185596 1.250894 9 1 0 -1.143717 -2.045582 -0.267683 10 1 0 2.307908 1.940203 -0.327394 11 1 0 1.933697 1.132748 1.265588 12 1 0 -1.133872 -1.186159 1.250402 13 1 0 1.375322 0.064192 -1.525416 14 1 0 -1.375095 0.064910 -1.525382 15 1 0 -1.933681 1.132675 1.265880 16 1 0 -2.307478 1.940699 -0.326913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315395 0.000000 3 C 2.500075 1.510040 0.000000 4 C 3.503680 2.587437 1.581059 0.000000 5 C 3.517036 2.792158 2.587421 1.510042 0.000000 6 C 3.810583 3.517169 3.503521 2.500109 1.315394 7 H 3.260875 2.130872 1.084252 2.189080 3.305832 8 H 2.627300 2.125333 1.083092 2.181166 3.293302 9 H 4.398778 3.305466 2.189089 1.084251 2.130855 10 H 1.073340 2.091298 3.483055 4.407898 4.154525 11 H 1.074852 2.092040 2.753929 3.701320 3.895375 12 H 3.942719 3.293702 2.181162 1.083093 2.125366 13 H 2.070127 1.076169 2.206347 3.035807 2.972920 14 H 3.842446 2.972748 3.035930 2.206329 1.076170 15 H 3.986668 3.895639 3.701076 2.753998 2.092047 16 H 4.328804 4.154602 4.407755 3.483074 2.091291 6 7 8 9 10 6 C 0.000000 7 H 4.398928 0.000000 8 H 3.941949 1.744505 0.000000 9 H 3.260978 2.287384 2.868805 0.000000 10 H 4.328995 4.153049 3.693444 5.272927 0.000000 11 H 3.986355 3.616024 2.452695 4.682219 1.824721 12 H 2.627450 2.868434 2.267081 1.744503 4.910135 13 H 3.842890 2.467853 3.054258 3.518322 2.413378 14 H 2.070116 3.519055 3.945005 2.467695 4.303071 15 H 1.074854 4.682092 3.844531 3.616238 4.602359 16 H 1.073340 5.273202 4.909330 4.153106 4.615386 11 12 13 14 15 11 H 0.000000 12 H 3.845456 0.000000 13 H 3.040279 3.945200 0.000000 14 H 4.458463 3.054234 2.750417 0.000000 15 H 3.867378 2.452942 4.458979 3.040277 0.000000 16 H 4.601783 3.693578 4.303569 2.413349 1.824723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0521013 2.5984050 1.9591839 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1263346396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000159 -0.000028 Rot= 1.000000 -0.000122 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681651891 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=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.76D-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= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.37D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640067 -0.000767698 -0.000168315 2 6 0.000126536 0.000486679 0.000089281 3 6 -0.000019717 0.000315261 0.000115097 4 6 0.000018989 0.000313265 0.000109531 5 6 -0.000125277 0.000489832 0.000089599 6 6 -0.001640462 -0.000768976 -0.000164037 7 1 -0.000002498 0.000023990 0.000012123 8 1 0.000001988 0.000031596 0.000005787 9 1 0.000002893 0.000024073 0.000010754 10 1 0.000155254 -0.000055121 -0.000019574 11 1 0.000249295 -0.000135008 -0.000184600 12 1 -0.000002650 0.000030587 0.000005104 13 1 -0.000089463 0.000100573 0.000151233 14 1 0.000089837 0.000101412 0.000152354 15 1 -0.000249618 -0.000135686 -0.000185429 16 1 -0.000155174 -0.000054779 -0.000018908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640462 RMS 0.000401440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061438945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 10.17039 # 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 1.929838 1.083815 0.190283 2 6 0 1.396439 0.065578 -0.449277 3 6 0 0.790104 -1.141439 0.225773 4 6 0 -0.790358 -1.141472 0.225350 5 6 0 -1.396346 0.065980 -0.449239 6 6 0 -1.929672 1.084057 0.190633 7 1 0 1.143370 -2.041651 -0.264790 8 1 0 1.133558 -1.180304 1.252231 9 1 0 -1.143341 -2.041346 -0.266033 10 1 0 2.334178 1.931035 -0.330093 11 1 0 1.977770 1.116807 1.263527 12 1 0 -1.134353 -1.181072 1.251600 13 1 0 1.357916 0.075389 -1.524674 14 1 0 -1.357595 0.076259 -1.524624 15 1 0 -1.977837 1.116621 1.263882 16 1 0 -2.333720 1.931573 -0.329488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315430 0.000000 3 C 2.500402 1.510041 0.000000 4 C 3.514626 2.587310 1.580462 0.000000 5 C 3.536732 2.792785 2.587289 1.510044 0.000000 6 C 3.859510 3.536919 3.514434 2.500444 1.315429 7 H 3.254867 2.130374 1.084357 2.188576 3.305494 8 H 2.624506 2.125196 1.083092 2.181157 3.293728 9 H 4.406731 3.305025 2.188587 1.084356 2.130352 10 H 1.073342 2.091289 3.483282 4.417187 4.172462 11 H 1.074821 2.092062 2.754480 3.720237 3.927144 12 H 3.955424 3.294241 2.181153 1.083093 2.125237 13 H 2.070047 1.076132 2.206160 3.026287 2.956790 14 H 3.842303 2.956551 3.026432 2.206137 1.076133 15 H 4.052606 3.927511 3.719947 2.754567 2.092071 16 H 4.377988 4.172574 4.417012 3.483306 2.091279 6 7 8 9 10 6 C 0.000000 7 H 4.406932 0.000000 8 H 3.954453 1.744526 0.000000 9 H 3.254997 2.286711 2.868935 0.000000 10 H 4.378235 4.147834 3.691296 5.279873 0.000000 11 H 4.052194 3.606637 2.447353 4.696255 1.824724 12 H 2.624689 2.868459 2.267912 1.744523 4.921146 13 H 3.842905 2.472892 3.055864 3.510132 2.413200 14 H 2.070032 3.511062 3.936461 2.472693 4.300731 15 H 1.074823 4.696111 3.867400 3.606907 4.668780 16 H 1.073342 5.280232 4.920125 4.147905 4.667898 11 12 13 14 15 11 H 0.000000 12 H 3.868553 0.000000 13 H 3.040203 3.936724 0.000000 14 H 4.470032 3.055837 2.715511 0.000000 15 H 3.955607 2.447654 4.470733 3.040201 0.000000 16 H 4.668028 3.691461 4.301403 2.413164 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0952509 2.5624089 1.9445699 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9072354699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000178 -0.000034 Rot= 1.000000 -0.000124 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722983. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681904455 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=4698916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-08 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.28D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001448821 -0.000715131 -0.000169175 2 6 0.000165356 0.000456423 0.000104453 3 6 -0.000015420 0.000293251 0.000100947 4 6 0.000014458 0.000290669 0.000093725 5 6 -0.000163792 0.000460640 0.000104892 6 6 -0.001449246 -0.000716975 -0.000163736 7 1 -0.000002712 0.000022416 0.000010232 8 1 0.000001048 0.000027663 0.000005209 9 1 0.000003222 0.000022538 0.000008455 10 1 0.000140325 -0.000052776 -0.000019002 11 1 0.000211529 -0.000122589 -0.000171390 12 1 -0.000001899 0.000026350 0.000004306 13 1 -0.000067063 0.000091109 0.000140138 14 1 0.000067507 0.000092226 0.000141699 15 1 -0.000211898 -0.000123504 -0.000172596 16 1 -0.000140235 -0.000052311 -0.000018157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449246 RMS 0.000361125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.064004243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 10.46106 # 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 1.954324 1.075977 0.188550 2 6 0 1.397317 0.069093 -0.448939 3 6 0 0.789817 -1.136704 0.227265 4 6 0 -0.790091 -1.136786 0.226703 5 6 0 -1.397186 0.069561 -0.448890 6 6 0 -1.954174 1.076199 0.188999 7 1 0 1.142995 -2.037289 -0.262907 8 1 0 1.133800 -1.175011 1.253570 9 1 0 -1.142849 -2.036939 -0.264560 10 1 0 2.361002 1.921472 -0.332815 11 1 0 2.020850 1.100688 1.260995 12 1 0 -1.134792 -1.176087 1.252730 13 1 0 1.342073 0.086600 -1.523468 14 1 0 -1.341613 0.087702 -1.523394 15 1 0 -2.021040 1.100329 1.261441 16 1 0 -2.360503 1.922070 -0.332028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315471 0.000000 3 C 2.500706 1.510051 0.000000 4 C 3.525562 2.587545 1.579908 0.000000 5 C 3.556940 2.794503 2.587517 1.510054 0.000000 6 C 3.908498 3.557207 3.525322 2.500762 1.315470 7 H 3.248768 2.129820 1.084462 2.188023 3.305439 8 H 2.621922 2.125035 1.083094 2.181117 3.294422 9 H 4.414525 3.304816 2.188039 1.084460 2.129790 10 H 1.073345 2.091287 3.483497 4.426668 4.191304 11 H 1.074791 2.092094 2.754988 3.738641 3.958523 12 H 3.968238 3.295106 2.181112 1.083095 2.125088 13 H 2.069958 1.076091 2.206021 3.017598 2.942541 14 H 3.843259 2.942200 3.017776 2.205988 1.076093 15 H 4.117670 3.959041 3.738282 2.755104 2.092107 16 H 4.427709 4.191468 4.426446 3.483528 2.091274 6 7 8 9 10 6 C 0.000000 7 H 4.414803 0.000000 8 H 3.966969 1.744509 0.000000 9 H 3.248937 2.285844 2.868931 0.000000 10 H 4.428039 4.142489 3.689288 5.286837 0.000000 11 H 4.117110 3.597194 2.442482 4.709672 1.824725 12 H 2.622156 2.868298 2.268592 1.744505 4.932484 13 H 3.844099 2.477812 3.057284 3.502728 2.413012 14 H 2.069939 3.503954 3.928567 2.477552 4.299948 15 H 1.074795 4.709501 3.889762 3.597547 4.734788 16 H 1.073345 5.287324 4.931144 4.142581 4.721505 11 12 13 14 15 11 H 0.000000 12 H 3.891253 0.000000 13 H 3.040124 3.928933 0.000000 14 H 4.481643 3.057254 2.683687 0.000000 15 H 4.041890 2.442864 4.482621 3.040122 0.000000 16 H 4.733777 3.689498 4.300878 2.412964 1.824729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1406303 2.5264664 1.9296610 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6831110451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= 0.000000 -0.000195 -0.000039 Rot= 1.000000 -0.000126 0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682128224 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=4698992. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-02 3.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262554 -0.000661622 -0.000167791 2 6 0.000193141 0.000425954 0.000114483 3 6 -0.000011610 0.000269933 0.000089081 4 6 0.000010294 0.000266449 0.000079345 5 6 -0.000191141 0.000431792 0.000115099 6 6 -0.001262995 -0.000664332 -0.000160599 7 1 -0.000002757 0.000020686 0.000008817 8 1 0.000000205 0.000024227 0.000004745 9 1 0.000003440 0.000020866 0.000006422 10 1 0.000124828 -0.000050154 -0.000018280 11 1 0.000177025 -0.000110580 -0.000158502 12 1 -0.000001341 0.000022449 0.000003503 13 1 -0.000048295 0.000082069 0.000129449 14 1 0.000048831 0.000083604 0.000131714 15 1 -0.000177449 -0.000111853 -0.000160319 16 1 -0.000124730 -0.000049489 -0.000017167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262995 RMS 0.000322052 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067452695 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.75172 # 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 1.978803 1.067949 0.186700 2 6 0 1.398698 0.072641 -0.448458 3 6 0 0.789546 -1.131778 0.228751 4 6 0 -0.789851 -1.131936 0.227968 5 6 0 -1.398507 0.073213 -0.448393 6 6 0 -1.978678 1.068137 0.187303 7 1 0 1.142566 -2.032785 -0.260989 8 1 0 1.133914 -1.169652 1.254946 9 1 0 -1.142236 -2.032361 -0.263292 10 1 0 2.388282 1.911523 -0.335588 11 1 0 2.062971 1.084392 1.258038 12 1 0 -1.135219 -1.171215 1.253775 13 1 0 1.327653 0.097819 -1.521864 14 1 0 -1.326975 0.099288 -1.521747 15 1 0 -2.063352 1.083757 1.258619 16 1 0 -2.387717 1.912214 -0.334517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 C 2.500980 1.510067 0.000000 4 C 3.536473 2.588108 1.579397 0.000000 5 C 3.577578 2.797205 2.588069 1.510070 0.000000 6 C 3.957481 3.577971 3.536157 2.501057 1.315516 7 H 3.242571 2.129217 1.084566 2.187428 3.305661 8 H 2.619512 2.124850 1.083097 2.181050 3.295335 9 H 4.422137 3.304794 2.187450 1.084563 2.129174 10 H 1.073347 2.091293 3.483693 4.436301 4.210923 11 H 1.074765 2.092135 2.755441 3.756561 3.989514 12 H 3.981160 3.296287 2.181043 1.083098 2.124923 13 H 2.069865 1.076049 2.205929 3.009657 2.929999 14 H 3.845161 2.929497 3.009889 2.205883 1.076051 15 H 4.181898 3.990270 3.756094 2.755602 2.092153 16 H 4.477828 4.211169 4.436007 3.483736 2.091274 6 7 8 9 10 6 C 0.000000 7 H 4.422538 0.000000 8 H 3.979421 1.744458 0.000000 9 H 3.242802 2.284802 2.868828 0.000000 10 H 4.478287 4.137020 3.687394 5.293770 0.000000 11 H 4.181108 3.587671 2.438006 4.722494 1.824723 12 H 2.619826 2.867946 2.269134 1.744453 4.944128 13 H 3.846374 2.482647 3.058544 3.496001 2.412821 14 H 2.069840 3.497696 3.921251 2.482291 4.300501 15 H 1.074770 4.722282 3.911570 3.588156 4.800389 16 H 1.073347 5.294461 4.942285 4.137146 4.775999 11 12 13 14 15 11 H 0.000000 12 H 3.913592 0.000000 13 H 3.040045 3.921780 0.000000 14 H 4.493259 3.058509 2.654629 0.000000 15 H 4.126323 2.438515 4.494671 3.040044 0.000000 16 H 4.798973 3.687677 4.301836 2.412756 1.824729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1882332 2.4907058 1.9145331 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4551046062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000001 -0.000211 -0.000043 Rot= 1.000000 -0.000128 0.000002 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682324381 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-08 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.11D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001081915 -0.000607652 -0.000164917 2 6 0.000210682 0.000395749 0.000120374 3 6 -0.000008385 0.000245353 0.000079609 4 6 0.000006503 0.000240408 0.000065855 5 6 -0.000208028 0.000404214 0.000121269 6 6 -0.001082339 -0.000611784 -0.000154937 7 1 -0.000002629 0.000018818 0.000007872 8 1 -0.000000571 0.000021248 0.000004414 9 1 0.000003588 0.000019091 0.000004486 10 1 0.000108992 -0.000047215 -0.000017479 11 1 0.000145587 -0.000099037 -0.000146590 12 1 -0.000001013 0.000018723 0.000002624 13 1 -0.000032753 0.000073486 0.000119683 14 1 0.000033413 0.000075693 0.000123156 15 1 -0.000146071 -0.000100887 -0.000149475 16 1 -0.000108890 -0.000046210 -0.000015944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082339 RMS 0.000284379 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 = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072333571 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 11.04239 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003238 1.059736 0.184713 2 6 0 1.400527 0.076210 -0.447852 3 6 0 0.789282 -1.126657 0.230277 4 6 0 -0.789643 -1.126944 0.229121 5 6 0 -1.400236 0.076961 -0.447758 6 6 0 -2.003154 1.059866 0.185570 7 1 0 1.142120 -2.028156 -0.258917 8 1 0 1.133861 -1.164131 1.256421 9 1 0 -1.141481 -2.027609 -0.262317 10 1 0 2.415918 1.901197 -0.338467 11 1 0 2.104174 1.067936 1.254673 12 1 0 -1.135693 -1.166517 1.254693 13 1 0 1.314508 0.109023 -1.519912 14 1 0 -1.313466 0.111115 -1.519720 15 1 0 -2.104874 1.066829 1.255473 16 1 0 -2.415240 1.902045 -0.336922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315569 0.000000 3 C 2.501215 1.510089 0.000000 4 C 3.547355 2.588961 1.578925 0.000000 5 C 3.598541 2.800763 2.588902 1.510092 0.000000 6 C 4.006392 3.599145 3.546911 2.501328 1.315567 7 H 3.236264 2.128574 1.084668 2.186795 3.306168 8 H 2.617242 2.124642 1.083102 2.180962 3.296389 9 H 4.429536 3.304888 2.186826 1.084665 2.128510 10 H 1.073350 2.091306 3.483865 4.446056 4.231172 11 H 1.074741 2.092183 2.755824 3.774047 4.020099 12 H 3.994239 3.297793 2.180950 1.083104 2.124749 13 H 2.069771 1.076006 2.205885 3.002363 2.918968 14 H 3.847791 2.918197 3.002684 2.205816 1.076010 15 H 4.245369 4.021254 3.773400 2.756061 2.092212 16 H 4.528193 4.231555 4.445639 3.483927 2.091279 6 7 8 9 10 6 C 0.000000 7 H 4.430146 0.000000 8 H 3.991710 1.744378 0.000000 9 H 3.236600 2.283604 2.868683 0.000000 10 H 4.528869 4.131428 3.685590 5.300604 0.000000 11 H 4.244195 3.578028 2.433852 4.734758 1.824720 12 H 2.617688 2.867380 2.269556 1.744371 4.956104 13 H 3.849630 2.487441 3.059670 3.489789 2.412634 14 H 2.069737 3.492278 3.914412 2.486922 4.302099 15 H 1.074750 4.734478 3.932759 3.578737 4.865632 16 H 1.073349 5.301639 4.953413 4.131610 4.831159 11 12 13 14 15 11 H 0.000000 12 H 3.935672 0.000000 13 H 3.039969 3.915216 0.000000 14 H 4.504778 3.059626 2.627974 0.000000 15 H 4.209049 2.434573 4.506920 3.039969 0.000000 16 H 4.863540 3.685993 4.304116 2.412539 1.824728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2380574 2.4552548 1.8992608 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2245254411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000001 -0.000225 -0.000047 Rot= 1.000000 -0.000131 0.000004 -0.000001 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682494088 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=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-08 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000907480 -0.000553303 -0.000161427 2 6 0.000219693 0.000365600 0.000122994 3 6 -0.000005829 0.000219884 0.000072914 4 6 0.000002991 0.000212420 0.000052301 5 6 -0.000216002 0.000378653 0.000124367 6 6 -0.000907800 -0.000559956 -0.000146701 7 1 -0.000002311 0.000016828 0.000007502 8 1 -0.000001376 0.000018777 0.000004283 9 1 0.000003741 0.000017265 0.000002425 10 1 0.000093070 -0.000044014 -0.000016714 11 1 0.000116872 -0.000087841 -0.000135708 12 1 -0.000000963 0.000014972 0.000001542 13 1 -0.000019868 0.000065213 0.000110793 14 1 0.000020690 0.000068574 0.000116509 15 1 -0.000117402 -0.000090687 -0.000140614 16 1 -0.000092986 -0.000042385 -0.000014464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907800 RMS 0.000248286 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 = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079309292 at pt 95 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 11.33307 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027591 1.051349 0.182539 2 6 0 1.402763 0.079770 -0.447138 3 6 0 0.789013 -1.121322 0.231933 4 6 0 -0.789476 -1.121847 0.230092 5 6 0 -1.402287 0.080849 -0.446991 6 6 0 -2.027580 1.051370 0.183852 7 1 0 1.141734 -2.023434 -0.256441 8 1 0 1.133537 -1.158261 1.258121 9 1 0 -1.140529 -2.022659 -0.261861 10 1 0 2.443833 1.890483 -0.341561 11 1 0 2.144465 1.051390 1.250885 12 1 0 -1.136338 -1.162160 1.255367 13 1 0 1.302542 0.120115 -1.517662 14 1 0 -1.300830 0.123357 -1.517322 15 1 0 -2.145749 1.049411 1.252069 16 1 0 -2.442945 1.891617 -0.339157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315625 0.000000 3 C 2.501403 1.510115 0.000000 4 C 3.558216 2.590064 1.578489 0.000000 5 C 3.619702 2.805051 2.589971 1.510118 0.000000 6 C 4.055171 3.620692 3.557541 2.501582 1.315623 7 H 3.229820 2.127902 1.084771 2.186125 3.307017 8 H 2.615069 2.124408 1.083108 2.180859 3.297454 9 H 4.436665 3.304976 2.186177 1.084766 2.127801 10 H 1.073352 2.091328 3.484006 4.455917 4.251886 11 H 1.074719 2.092235 2.756119 3.791172 4.050208 12 H 4.007621 3.299689 2.180840 1.083110 2.124576 13 H 2.069680 1.075962 2.205892 2.995605 2.909292 14 H 3.850854 2.908025 2.996091 2.205781 1.075969 15 H 4.308208 4.052091 3.790196 2.756497 2.092283 16 H 4.578635 4.252519 4.455277 3.484103 2.091286 6 7 8 9 10 6 C 0.000000 7 H 4.437660 0.000000 8 H 4.003646 1.744274 0.000000 9 H 3.230351 2.282269 2.868606 0.000000 10 H 4.579705 4.125707 3.683842 5.307229 0.000000 11 H 4.306334 3.568199 2.429935 4.746510 1.824714 12 H 2.615754 2.866526 2.269880 1.744264 4.968544 13 H 3.853841 2.492256 3.060682 3.483835 2.412459 14 H 2.069629 3.487786 3.907910 2.491438 4.304375 15 H 1.074735 4.746106 3.953171 3.569322 4.930650 16 H 1.073351 5.308898 4.964299 4.125993 4.886778 11 12 13 14 15 11 H 0.000000 12 H 3.957712 0.000000 13 H 3.039894 3.909226 0.000000 14 H 4.516001 3.060623 2.603373 0.000000 15 H 4.290214 2.431042 4.519480 3.039899 0.000000 16 H 4.927326 3.684465 4.307640 2.412311 1.824729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2901058 2.4202280 1.8839112 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9926436117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000002 -0.000238 -0.000051 Rot= 1.000000 -0.000134 0.000007 -0.000002 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=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) = -231.682638472 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=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-08 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 2.07D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739722 -0.000498022 -0.000158641 2 6 0.000222201 0.000334313 0.000122933 3 6 -0.000004103 0.000194294 0.000070251 4 6 -0.000000491 0.000182100 0.000036881 5 6 -0.000216752 0.000356164 0.000125207 6 6 -0.000739686 -0.000509604 -0.000135112 7 1 -0.000001753 0.000014752 0.000008071 8 1 -0.000002423 0.000017054 0.000004493 9 1 0.000004058 0.000015507 -0.000000149 10 1 0.000077265 -0.000040758 -0.000016167 11 1 0.000090532 -0.000076665 -0.000125211 12 1 -0.000001294 0.000010857 -0.000000057 13 1 -0.000009077 0.000056873 0.000102065 14 1 0.000010087 0.000062404 0.000112372 15 1 -0.000091018 -0.000081393 -0.000134331 16 1 -0.000077268 -0.000037876 -0.000012602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739722 RMS 0.000213987 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 = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.089302302 at pt 95 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 11.62374 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051800 1.042826 0.180045 2 6 0 1.405404 0.083224 -0.446339 3 6 0 0.788704 -1.115714 0.233935 4 6 0 -0.789379 -1.116728 0.230679 5 6 0 -1.404548 0.084984 -0.446082 6 6 0 -2.051939 1.042620 0.182280 7 1 0 1.141585 -2.018696 -0.252941 8 1 0 1.132653 -1.151575 1.260361 9 1 0 -1.139213 -2.017445 -0.262532 10 1 0 2.471986 1.879320 -0.345132 11 1 0 2.183711 1.035002 1.246587 12 1 0 -1.137456 -1.158602 1.255490 13 1 0 1.291809 0.130774 -1.515182 14 1 0 -1.288717 0.136398 -1.514522 15 1 0 -2.186197 1.031216 1.248527 16 1 0 -2.470662 1.881047 -0.340974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315683 0.000000 3 C 2.501523 1.510147 0.000000 4 C 3.569109 2.591392 1.578086 0.000000 5 C 3.640857 2.809953 2.591227 1.510150 0.000000 6 C 4.103740 3.642640 3.567958 2.501836 1.315682 7 H 3.223180 2.127222 1.084873 2.185419 3.308410 8 H 2.612913 2.124134 1.083115 2.180749 3.298245 9 H 4.443389 3.304795 2.185511 1.084865 2.127041 10 H 1.073354 2.091363 3.484105 4.465911 4.272862 11 H 1.074697 2.092281 2.756282 3.808054 4.079616 12 H 4.021719 3.302195 2.180713 1.083120 2.124427 13 H 2.069595 1.075914 2.205960 2.989253 2.900933 14 H 3.853859 2.898643 2.990077 2.205763 1.075930 15 H 4.370630 4.082996 3.806408 2.756952 2.092374 16 H 4.628903 4.274010 4.464814 3.484273 2.091288 6 7 8 9 10 6 C 0.000000 7 H 4.445185 0.000000 8 H 4.014770 1.744151 0.000000 9 H 3.224116 2.280819 2.868852 0.000000 10 H 4.630781 4.119830 3.682084 5.313413 0.000000 11 H 4.367327 3.558045 2.426115 4.757804 1.824704 12 H 2.614084 2.865162 2.270125 1.744134 4.981871 13 H 3.859208 2.497207 3.061600 3.477621 2.412312 14 H 2.069512 3.484593 3.901523 2.495770 4.306755 15 H 1.074727 4.757153 3.972340 3.560030 4.995768 16 H 1.073351 5.316397 4.974429 4.120334 4.942650 11 12 13 14 15 11 H 0.000000 12 H 3.980218 0.000000 13 H 3.039817 3.903901 0.000000 14 H 4.526474 3.061514 2.580532 0.000000 15 H 4.369910 2.428005 4.532704 3.039837 0.000000 16 H 4.989923 3.683151 4.312587 2.412055 1.824732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3443621 2.3857369 1.8685489 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7606733151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000004 -0.000249 -0.000055 Rot= 1.000000 -0.000138 0.000015 -0.000004 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=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) = -231.682758657 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.06D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579287 -0.000439830 -0.000159384 2 6 0.000220165 0.000298455 0.000120311 3 6 -0.000003643 0.000170116 0.000075460 4 6 -0.000004557 0.000147947 0.000015469 5 6 -0.000211491 0.000339351 0.000124504 6 6 -0.000578098 -0.000462345 -0.000117520 7 1 -0.000000870 0.000012814 0.000010719 8 1 -0.000004293 0.000016827 0.000005239 9 1 0.000005003 0.000014277 -0.000004054 10 1 0.000061658 -0.000038015 -0.000016205 11 1 0.000066382 -0.000064746 -0.000113163 12 1 -0.000002235 0.000005614 -0.000003187 13 1 0.000000030 0.000047599 0.000091507 14 1 0.000001076 0.000057717 0.000112459 15 1 -0.000066437 -0.000073478 -0.000132231 16 1 -0.000061977 -0.000032302 -0.000009925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579287 RMS 0.000181838 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 = 0.000000135 at pt 17 Maximum DWI gradient std dev = 0.103789989 at pt 142 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 11.91439 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075667 1.034309 0.176842 2 6 0 1.408561 0.086251 -0.445516 3 6 0 0.788256 -1.109645 0.236919 4 6 0 -0.789444 -1.111839 0.230249 5 6 0 -1.406788 0.089662 -0.444986 6 6 0 -2.076166 1.033553 0.181258 7 1 0 1.142197 -2.014178 -0.246536 8 1 0 1.130312 -1.142682 1.264084 9 1 0 -1.137011 -2.011772 -0.266206 10 1 0 2.500374 1.867505 -0.349947 11 1 0 2.221249 1.019646 1.241498 12 1 0 -1.139944 -1.157271 1.254100 13 1 0 1.282852 0.139896 -1.512658 14 1 0 -1.276431 0.151286 -1.511180 15 1 0 -2.226635 1.011485 1.245180 16 1 0 -2.497993 1.870670 -0.341600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315740 0.000000 3 C 2.501514 1.510186 0.000000 4 C 3.580176 2.592933 1.577715 0.000000 5 C 3.661492 2.815352 2.592595 1.510186 0.000000 6 C 4.151835 3.665181 3.577892 2.502151 1.315743 7 H 3.216191 2.126580 1.084980 2.184668 3.311019 8 H 2.610571 2.123777 1.083126 2.180649 3.297950 9 H 4.449292 3.303603 2.184862 1.084965 2.126209 10 H 1.073358 2.091423 3.484132 4.476160 4.293678 11 H 1.074664 2.092297 2.756181 3.824935 4.107525 12 H 4.037780 3.306043 2.180569 1.083137 2.124369 13 H 2.069526 1.075859 2.206127 2.983115 2.894237 14 H 3.855607 2.889473 2.984749 2.205723 1.075899 15 H 4.433020 4.114506 3.821694 2.757554 2.092503 16 H 4.678317 4.296058 4.473968 3.484467 2.091269 6 7 8 9 10 6 C 0.000000 7 H 4.453036 0.000000 8 H 4.023681 1.744024 0.000000 9 H 3.218111 2.279294 2.870167 0.000000 10 H 4.682133 4.113733 3.680134 5.318493 0.000000 11 H 4.426294 3.547208 2.422048 4.768708 1.824684 12 H 2.612893 2.862580 2.270326 1.743992 4.997414 13 H 3.866649 2.502575 3.062445 3.469734 2.412237 14 H 2.069376 3.484009 3.894722 2.499643 4.307914 15 H 1.074736 4.767481 3.988720 3.551288 5.061799 16 H 1.073351 5.324665 4.982280 4.114767 4.998375 11 12 13 14 15 11 H 0.000000 12 H 4.004592 0.000000 13 H 3.039725 3.899684 0.000000 14 H 4.534871 3.062307 2.559308 0.000000 15 H 4.447893 2.425794 4.547728 3.039794 0.000000 16 H 5.049920 3.682252 4.319924 2.411724 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4005851 2.3520058 1.8532915 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5305195912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000010 -0.000257 -0.000059 Rot= 1.000000 -0.000142 0.000036 -0.000010 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682856072 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-08 4.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.04D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428892 -0.000371712 -0.000171418 2 6 0.000215068 0.000246644 0.000113821 3 6 -0.000005694 0.000150611 0.000101434 4 6 -0.000011155 0.000103801 -0.000023551 5 6 -0.000199748 0.000335877 0.000122799 6 6 -0.000423741 -0.000422714 -0.000084867 7 1 -0.000000065 0.000013002 0.000019801 8 1 -0.000009283 0.000020589 0.000005508 9 1 0.000008656 0.000016318 -0.000010905 10 1 0.000046002 -0.000037695 -0.000017629 11 1 0.000044918 -0.000049839 -0.000093735 12 1 -0.000003902 -0.000002904 -0.000012669 13 1 0.000007389 0.000034796 0.000073294 14 1 -0.000006908 0.000056241 0.000123113 15 1 -0.000042952 -0.000068524 -0.000140193 16 1 -0.000047477 -0.000024492 -0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428892 RMS 0.000152902 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 = 0.000000133 at pt 15 Maximum DWI gradient std dev = 0.125521664 at pt 189 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 12.20479 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097878 1.026526 0.171713 2 6 0 1.412645 0.087630 -0.444890 3 6 0 0.787332 -1.102618 0.242956 4 6 0 -0.789972 -1.108154 0.226612 5 6 0 -1.408269 0.095744 -0.443566 6 6 0 -2.099403 1.024220 0.182195 7 1 0 1.145294 -2.010793 -0.230953 8 1 0 1.123459 -1.127051 1.272371 9 1 0 -1.132143 -2.005090 -0.279216 10 1 0 2.528360 1.854624 -0.358445 11 1 0 2.253581 1.008848 1.234824 12 1 0 -1.146760 -1.163111 1.247894 13 1 0 1.278116 0.143316 -1.510781 14 1 0 -1.262247 0.171112 -1.506843 15 1 0 -2.267200 0.988246 1.243195 16 1 0 -2.522985 1.861901 -0.338339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315777 0.000000 3 C 2.501172 1.510245 0.000000 4 C 3.591595 2.594675 1.577398 0.000000 5 C 3.679402 2.820926 2.593849 1.510232 0.000000 6 C 4.197295 3.688484 3.586136 2.502719 1.315793 7 H 3.208561 2.126177 1.085131 2.183891 3.317136 8 H 2.607458 2.123221 1.083177 2.180639 3.293830 9 H 4.452760 3.298920 2.184377 1.085098 2.125266 10 H 1.073373 2.091545 3.483984 4.486834 4.312535 11 H 1.074598 2.092190 2.755355 3.842058 4.130364 12 H 4.059600 3.313673 2.180430 1.083206 2.124649 13 H 2.069506 1.075788 2.206539 2.976860 2.890999 14 H 3.852236 2.879194 2.980765 2.205546 1.075901 15 H 4.494825 4.147530 3.834366 2.758721 2.092722 16 H 4.723387 4.318399 4.481571 3.484786 2.091166 6 7 8 9 10 6 C 0.000000 7 H 4.462069 0.000000 8 H 4.025331 1.743978 0.000000 9 H 3.213286 2.277956 2.875085 0.000000 10 H 4.732658 4.107381 3.677458 5.320052 0.000000 11 H 4.478474 3.534832 2.416744 4.779045 1.824650 12 H 2.612978 2.856408 2.270638 1.743905 5.019319 13 H 3.879406 2.509141 3.063280 3.455684 2.412377 14 H 2.069172 3.490682 3.885981 2.501970 4.303688 15 H 1.074789 4.776240 3.996486 3.544877 5.129646 16 H 1.073353 5.335313 4.982446 4.109933 5.051391 11 12 13 14 15 11 H 0.000000 12 H 4.034836 0.000000 13 H 3.039576 3.898341 0.000000 14 H 4.536473 3.063015 2.540518 0.000000 15 H 4.520836 2.425643 4.568102 3.039795 0.000000 16 H 5.100797 3.682502 4.333188 2.411147 1.824815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4561516 2.3205334 1.8388655 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3125391048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000028 -0.000252 -0.000060 Rot= 1.000000 -0.000140 0.000099 -0.000030 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=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) = -231.682935268 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-04 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-08 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 2.02D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307512 -0.000264675 -0.000215319 2 6 0.000203651 0.000132644 0.000093494 3 6 -0.000012804 0.000136296 0.000197432 4 6 -0.000028761 0.000018408 -0.000114032 5 6 -0.000170171 0.000361462 0.000116397 6 6 -0.000290361 -0.000398029 -0.000001982 7 1 -0.000008027 0.000035920 0.000057821 8 1 -0.000031142 0.000037601 -0.000015456 9 1 0.000029034 0.000044719 -0.000017479 10 1 0.000029070 -0.000047529 -0.000020511 11 1 0.000029426 -0.000023743 -0.000052042 12 1 -0.000000267 -0.000020303 -0.000061775 13 1 0.000011294 0.000008383 0.000033530 14 1 -0.000013769 0.000061960 0.000167251 15 1 -0.000020372 -0.000070546 -0.000178119 16 1 -0.000034312 -0.000012567 0.000010789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398029 RMS 0.000133918 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 = 0.000000140 at pt 21 Maximum DWI gradient std dev = 0.162895893 at pt 75 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 = 0.28769 NET REACTION COORDINATE UP TO THIS POINT = 12.49248 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112935 1.021902 0.163408 2 6 0 1.417795 0.084933 -0.444976 3 6 0 0.785395 -1.094773 0.254696 4 6 0 -0.791294 -1.107852 0.216486 5 6 0 -1.407498 0.103797 -0.441727 6 6 0 -2.116838 1.016089 0.187346 7 1 0 1.153114 -2.010478 -0.197496 8 1 0 1.107635 -1.099029 1.289066 9 1 0 -1.121976 -1.997221 -0.310510 10 1 0 2.550830 1.841782 -0.373489 11 1 0 2.269897 1.010518 1.226377 12 1 0 -1.161762 -1.183762 1.231818 13 1 0 1.282609 0.133019 -1.511152 14 1 0 -1.245246 0.198240 -1.501150 15 1 0 -2.302286 0.961551 1.244692 16 1 0 -2.538722 1.858487 -0.326984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.500202 1.510357 0.000000 4 C 3.601835 2.596217 1.577206 0.000000 5 C 3.688164 2.825358 2.594293 1.510313 0.000000 6 C 4.229845 3.709517 3.589322 2.503806 1.315741 7 H 3.201068 2.126510 1.085453 2.183308 3.329645 8 H 2.603091 2.122467 1.083410 2.180926 3.281513 9 H 4.450208 3.286926 2.184476 1.085381 2.124386 10 H 1.073412 2.091745 3.483495 4.496466 4.323610 11 H 1.074556 2.091939 2.753209 3.857235 4.138592 12 H 4.090243 3.327963 2.180391 1.083471 2.125782 13 H 2.069711 1.075787 2.207468 2.970785 2.895030 14 H 3.837519 2.867077 2.979661 2.205044 1.075928 15 H 4.546097 4.178809 3.839575 2.760930 2.092940 16 H 4.751660 4.337447 4.484401 3.485403 2.090878 6 7 8 9 10 6 C 0.000000 7 H 4.472225 0.000000 8 H 4.010578 1.744325 0.000000 9 H 3.212110 2.277934 2.887309 0.000000 10 H 4.773199 4.101766 3.673591 5.313324 0.000000 11 H 4.508110 3.521510 2.409351 4.786786 1.824691 12 H 2.615805 2.843421 2.271699 1.744154 5.051164 13 H 3.901404 2.517347 3.064274 3.429503 2.412992 14 H 2.068712 3.511421 3.873533 2.500573 4.287545 15 H 1.074870 4.780444 3.984410 3.544871 5.190959 16 H 1.073385 5.349327 4.965323 4.107788 5.089791 11 12 13 14 15 11 H 0.000000 12 H 4.073226 0.000000 13 H 3.039540 3.902915 0.000000 14 H 4.522768 3.063660 2.528716 0.000000 15 H 4.572482 2.429676 4.597022 3.039675 0.000000 16 H 5.123943 3.685262 4.356841 2.410014 1.824982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4977247 2.2982226 1.8286383 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1548637039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000063 -0.000178 -0.000050 Rot= 1.000000 -0.000103 0.000223 -0.000069 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683019587 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698794. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 3.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-04 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-08 4.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 1.99D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262889 -0.000096468 -0.000297148 2 6 0.000187674 -0.000104697 0.000032482 3 6 -0.000025778 0.000093350 0.000450775 4 6 -0.000076690 -0.000179879 -0.000287108 5 6 -0.000072963 0.000381862 0.000087433 6 6 -0.000258309 -0.000351860 0.000186588 7 1 -0.000064153 0.000160705 0.000180393 8 1 -0.000110412 0.000080360 -0.000151567 9 1 0.000109167 0.000178983 0.000013781 10 1 0.000013996 -0.000075781 -0.000015763 11 1 0.000016115 0.000021841 -0.000034690 12 1 0.000039591 -0.000045284 -0.000252253 13 1 0.000018127 -0.000046746 0.000019115 14 1 -0.000006511 0.000071268 0.000241143 15 1 -0.000014802 -0.000077009 -0.000229895 16 1 -0.000017941 -0.000010645 0.000056713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450775 RMS 0.000163539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000282 at pt 21 Maximum DWI gradient std dev = 0.305474958 at pt 82 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28368 NET REACTION COORDINATE UP TO THIS POINT = 12.77616 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120036 1.020489 0.154001 2 6 0 1.423032 0.079146 -0.445584 3 6 0 0.782614 -1.087335 0.269006 4 6 0 -0.792681 -1.110062 0.202691 5 6 0 -1.405039 0.112032 -0.439742 6 6 0 -2.127097 1.010111 0.195028 7 1 0 1.162410 -2.011996 -0.154723 8 1 0 1.086480 -1.065294 1.308903 9 1 0 -1.108264 -1.988925 -0.350954 10 1 0 2.565591 1.830733 -0.391191 11 1 0 2.270972 1.022250 1.217971 12 1 0 -1.180099 -1.212561 1.209560 13 1 0 1.293837 0.112766 -1.513185 14 1 0 -1.228548 0.226704 -1.494818 15 1 0 -2.327785 0.936287 1.248394 16 1 0 -2.544891 1.859742 -0.310766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315843 0.000000 3 C 2.498969 1.510448 0.000000 4 C 3.609091 2.596895 1.576854 0.000000 5 C 3.688357 2.828269 2.593575 1.510370 0.000000 6 C 4.247343 3.725654 3.587641 2.505165 1.315615 7 H 3.195046 2.127298 1.085720 2.182570 3.344328 8 H 2.598563 2.121612 1.083609 2.181045 3.263668 9 H 4.442237 3.270066 2.184636 1.085595 2.123671 10 H 1.073429 2.091999 3.482814 4.503217 4.326915 11 H 1.074625 2.091857 2.750653 3.868270 4.133953 12 H 4.122088 3.344294 2.180038 1.083690 2.127286 13 H 2.070284 1.075915 2.208573 2.965316 2.904516 14 H 3.815981 2.855441 2.980359 2.204191 1.075864 15 H 4.581255 4.203913 3.837816 2.763618 2.093002 16 H 4.762551 4.351219 4.482597 3.486202 2.090546 6 7 8 9 10 6 C 0.000000 7 H 4.480659 0.000000 8 H 3.984357 1.744767 0.000000 9 H 3.214083 2.279254 2.902606 0.000000 10 H 4.799833 4.097731 3.669478 5.299870 0.000000 11 H 4.515481 3.509964 2.401901 4.790400 1.824788 12 H 2.620372 2.826254 2.273530 1.744450 5.084707 13 H 3.927595 2.525333 3.065128 3.396760 2.414051 14 H 2.068017 3.538970 3.858687 2.496378 4.264551 15 H 1.074852 4.779390 3.958181 3.549931 5.237691 16 H 1.073430 5.362721 4.936195 4.108253 5.111197 11 12 13 14 15 11 H 0.000000 12 H 4.111489 0.000000 13 H 3.039929 3.910268 0.000000 14 H 4.498750 3.063902 2.525023 0.000000 15 H 4.599661 2.436440 4.628245 3.039250 0.000000 16 H 5.121617 3.689592 4.385609 2.408641 1.825070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5217778 2.2863541 1.8234726 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0783190433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000081 -0.000068 -0.000040 Rot= 1.000000 -0.000051 0.000288 -0.000090 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722820. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683148849 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4698726. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 3.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-04 9.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.96D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000222966 -0.000009335 -0.000411631 2 6 0.000239291 -0.000302546 -0.000019402 3 6 -0.000066219 0.000103814 0.000746114 4 6 -0.000117435 -0.000347582 -0.000524755 5 6 0.000047061 0.000411427 0.000078796 6 6 -0.000303523 -0.000310117 0.000384413 7 1 -0.000108957 0.000264540 0.000298926 8 1 -0.000187640 0.000128602 -0.000261385 9 1 0.000181166 0.000291072 0.000022322 10 1 0.000014571 -0.000093122 -0.000019714 11 1 -0.000014879 0.000058095 -0.000106582 12 1 0.000062573 -0.000075631 -0.000412498 13 1 0.000046355 -0.000098467 0.000080933 14 1 0.000020972 0.000089095 0.000243989 15 1 -0.000036808 -0.000088783 -0.000203651 16 1 0.000000506 -0.000021063 0.000104125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746114 RMS 0.000233882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000553 at pt 17 Maximum DWI gradient std dev = 0.261127109 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28927 NET REACTION COORDINATE UP TO THIS POINT = 13.06542 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123750 1.020312 0.144426 2 6 0 1.428216 0.072121 -0.446218 3 6 0 0.779219 -1.080064 0.283776 4 6 0 -0.793716 -1.112961 0.187759 5 6 0 -1.402070 0.119910 -0.437700 6 6 0 -2.134146 1.005063 0.203527 7 1 0 1.170938 -2.013432 -0.109246 8 1 0 1.063095 -1.030093 1.328420 9 1 0 -1.092576 -1.980001 -0.393288 10 1 0 2.576944 1.820477 -0.409287 11 1 0 2.265788 1.037801 1.209525 12 1 0 -1.198427 -1.243311 1.184655 13 1 0 1.307614 0.088755 -1.515336 14 1 0 -1.212723 0.254489 -1.488113 15 1 0 -2.348458 0.912423 1.252691 16 1 0 -2.547134 1.862587 -0.292856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315939 0.000000 3 C 2.497752 1.510503 0.000000 4 C 3.614463 2.596791 1.576206 0.000000 5 C 3.685241 2.830702 2.592005 1.510386 0.000000 6 C 4.258333 3.739381 3.583559 2.506597 1.315524 7 H 3.189954 2.128209 1.085857 2.181496 3.358482 8 H 2.594416 2.120738 1.083680 2.180761 3.243258 9 H 4.431227 3.250907 2.184472 1.085675 2.123060 10 H 1.073427 2.092293 3.482138 4.508089 4.327272 11 H 1.074670 2.091782 2.748136 3.876899 4.124204 12 H 4.152461 3.359964 2.179293 1.083782 2.128821 13 H 2.070915 1.076027 2.209557 2.959770 2.916274 14 H 3.792588 2.844883 2.981352 2.203187 1.075793 15 H 4.608746 4.225596 3.832906 2.766493 2.093120 16 H 4.766320 4.362648 4.478429 3.487027 2.090233 6 7 8 9 10 6 C 0.000000 7 H 4.486951 0.000000 8 H 3.953428 1.745128 0.000000 9 H 3.217400 2.281512 2.917794 0.000000 10 H 4.820250 4.094598 3.665667 5.282922 0.000000 11 H 4.513593 3.499697 2.395161 4.791112 1.824815 12 H 2.625523 2.807340 2.276096 1.744654 5.116725 13 H 3.954721 2.532777 3.065707 3.361496 2.415244 14 H 2.067372 3.567433 3.842181 2.491189 4.240019 15 H 1.074829 4.775108 3.926550 3.557049 5.276961 16 H 1.073453 5.374133 4.902029 4.109904 5.125574 11 12 13 14 15 11 H 0.000000 12 H 4.147877 0.000000 13 H 3.040338 3.917217 0.000000 14 H 4.471115 3.063870 2.525927 0.000000 15 H 4.616151 2.444256 4.659105 3.038878 0.000000 16 H 5.108977 3.694408 4.415883 2.407338 1.825103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5388143 2.2790228 1.8206910 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0456349115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000086 0.000000 -0.000041 Rot= 1.000000 -0.000021 0.000300 -0.000095 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722820. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683341917 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698726. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 3.94D-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= 9.99D-04 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 5.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-08 3.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 1.92D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179839 0.000022080 -0.000559662 2 6 0.000328827 -0.000458118 -0.000035805 3 6 -0.000136080 0.000193892 0.001015085 4 6 -0.000129584 -0.000437334 -0.000798386 5 6 0.000129881 0.000499248 0.000100868 6 6 -0.000343932 -0.000336754 0.000557372 7 1 -0.000119244 0.000297835 0.000375796 8 1 -0.000234605 0.000173198 -0.000282469 9 1 0.000218582 0.000332191 -0.000012214 10 1 0.000021713 -0.000105206 -0.000037866 11 1 -0.000044967 0.000087568 -0.000160850 12 1 0.000054466 -0.000110491 -0.000483795 13 1 0.000077368 -0.000142290 0.000119775 14 1 0.000044113 0.000118033 0.000236441 15 1 -0.000057689 -0.000110621 -0.000173288 16 1 0.000011311 -0.000023232 0.000139000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015085 RMS 0.000304786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000759 at pt 11 Maximum DWI gradient std dev = 0.189057226 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 13.35585 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.126002 1.020569 0.134866 2 6 0 1.433429 0.064512 -0.446703 3 6 0 0.775348 -1.072771 0.298463 4 6 0 -0.794342 -1.115893 0.172443 5 6 0 -1.399006 0.127466 -0.435609 6 6 0 -2.139780 1.000321 0.212304 7 1 0 1.178226 -2.014225 -0.062998 8 1 0 1.038505 -0.994559 1.346826 9 1 0 -1.075534 -1.970346 -0.435527 10 1 0 2.586866 1.810397 -0.427283 11 1 0 2.257819 1.054935 1.200887 12 1 0 -1.215950 -1.274169 1.158294 13 1 0 1.322623 0.063083 -1.517104 14 1 0 -1.197681 0.281545 -1.481043 15 1 0 -2.366694 0.889309 1.257014 16 1 0 -2.547841 1.865839 -0.274211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316026 0.000000 3 C 2.496619 1.510548 0.000000 4 C 3.618604 2.596086 1.575330 0.000000 5 C 3.680863 2.833156 2.589835 1.510393 0.000000 6 C 4.266533 3.752046 3.578143 2.508018 1.315452 7 H 3.185499 2.129203 1.085956 2.180242 3.371617 8 H 2.590799 2.119987 1.083714 2.180190 3.221409 9 H 4.418230 3.230428 2.184066 1.085719 2.122605 10 H 1.073422 2.092584 3.481517 4.511697 4.326603 11 H 1.074690 2.091676 2.745765 3.884054 4.112260 12 H 4.181132 3.374506 2.178333 1.083839 2.130403 13 H 2.071522 1.076122 2.210420 2.953996 2.929341 14 H 3.768844 2.835437 2.982223 2.202165 1.075735 15 H 4.632577 4.245454 3.826357 2.769372 2.093274 16 H 4.767246 4.373219 4.472915 3.487834 2.089931 6 7 8 9 10 6 C 0.000000 7 H 4.491374 0.000000 8 H 3.920227 1.745522 0.000000 9 H 3.221361 2.284762 2.932253 0.000000 10 H 4.838024 4.092029 3.662330 5.263768 0.000000 11 H 4.507677 3.490368 2.389236 4.789720 1.824810 12 H 2.630905 2.787708 2.279538 1.744891 5.146844 13 H 3.982148 2.539780 3.066175 3.325026 2.416428 14 H 2.066789 3.595323 3.824371 2.485767 4.215518 15 H 1.074817 4.768585 3.892609 3.565027 5.312534 16 H 1.073468 5.383594 4.865339 4.112181 5.137287 11 12 13 14 15 11 H 0.000000 12 H 4.182536 0.000000 13 H 3.040697 3.923054 0.000000 14 H 4.441999 3.063769 2.530012 0.000000 15 H 4.627818 2.452467 4.689290 3.038573 0.000000 16 H 5.091939 3.699413 4.446932 2.406110 1.825124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5533966 2.2736349 1.8190701 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0356227282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000088 0.000043 -0.000047 Rot= 1.000000 -0.000007 0.000301 -0.000096 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722834. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683599170 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-02 3.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-08 3.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 1.88D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 0.000149990 0.000040226 -0.000711462 2 6 0.000423682 -0.000608731 -0.000034889 3 6 -0.000223691 0.000315523 0.001258959 4 6 -0.000121399 -0.000487944 -0.001073651 5 6 0.000191762 0.000599331 0.000130298 6 6 -0.000384629 -0.000394652 0.000716983 7 1 -0.000121419 0.000309653 0.000434238 8 1 -0.000269497 0.000213241 -0.000276042 9 1 0.000244650 0.000350594 -0.000055208 10 1 0.000030476 -0.000117913 -0.000058890 11 1 -0.000069962 0.000114912 -0.000196118 12 1 0.000040291 -0.000141735 -0.000526504 13 1 0.000105683 -0.000183206 0.000140508 14 1 0.000062657 0.000148884 0.000234677 15 1 -0.000075624 -0.000136010 -0.000152006 16 1 0.000017031 -0.000022173 0.000169106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258959 RMS 0.000374384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000750 at pt 13 Maximum DWI gradient std dev = 0.145190019 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 13.64644 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127549 1.020966 0.125319 2 6 0 1.438741 0.056517 -0.446964 3 6 0 0.771046 -1.065361 0.312945 4 6 0 -0.794566 -1.118611 0.156958 5 6 0 -1.395973 0.134788 -0.433476 6 6 0 -2.144744 0.995595 0.221205 7 1 0 1.184148 -2.014192 -0.016551 8 1 0 1.013048 -0.959016 1.363954 9 1 0 -1.057382 -1.959910 -0.477088 10 1 0 2.596179 1.800189 -0.445141 11 1 0 2.248351 1.072955 1.191941 12 1 0 -1.232489 -1.304509 1.130859 13 1 0 1.338464 0.036360 -1.518307 14 1 0 -1.183237 0.308097 -1.473579 15 1 0 -2.383579 0.866465 1.261162 16 1 0 -2.547953 1.869069 -0.255057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316103 0.000000 3 C 2.495610 1.510592 0.000000 4 C 3.621815 2.594861 1.574264 0.000000 5 C 3.675971 2.835826 2.587175 1.510401 0.000000 6 C 4.273444 3.764264 3.571804 2.509377 1.315391 7 H 3.181559 2.130236 1.086048 2.178871 3.383632 8 H 2.587790 2.119421 1.083741 2.179398 3.198522 9 H 4.403669 3.208973 2.183465 1.085758 2.122335 10 H 1.073418 2.092859 3.480974 4.514318 4.325618 11 H 1.074699 2.091560 2.743622 3.890179 4.099175 12 H 4.208183 3.387829 2.177230 1.083890 2.132006 13 H 2.072103 1.076215 2.211162 2.947930 2.943415 14 H 3.745125 2.827013 2.982831 2.201184 1.075689 15 H 4.654491 4.264251 3.818734 2.772139 2.093446 16 H 4.766999 4.383594 4.466459 3.488603 2.089646 6 7 8 9 10 6 C 0.000000 7 H 4.494092 0.000000 8 H 3.885618 1.745986 0.000000 9 H 3.225674 2.288994 2.945828 0.000000 10 H 4.854661 4.089868 3.659555 5.242887 0.000000 11 H 4.499733 3.481876 2.384213 4.786627 1.824799 12 H 2.636315 2.767731 2.283886 1.745196 5.175097 13 H 4.009834 2.546340 3.066610 3.287751 2.417566 14 H 2.066263 3.622218 3.805370 2.480461 4.191421 15 H 1.074815 4.760190 3.857463 3.573333 5.346148 16 H 1.073480 5.391212 4.827006 4.114872 5.148103 11 12 13 14 15 11 H 0.000000 12 H 4.215723 0.000000 13 H 3.041031 3.927571 0.000000 14 H 4.412007 3.063662 2.536695 0.000000 15 H 4.637047 2.460714 4.718912 3.038322 0.000000 16 H 5.072685 3.704430 4.478712 2.404969 1.825144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5674005 2.2691508 1.8181099 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0395039604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000089 0.000075 -0.000054 Rot= 1.000000 0.000003 0.000299 -0.000096 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722834. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683916653 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.84D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131821 0.000049842 -0.000854690 2 6 0.000518355 -0.000754378 -0.000021388 3 6 -0.000320844 0.000445600 0.001471243 4 6 -0.000097338 -0.000510181 -0.001330605 5 6 0.000238324 0.000694723 0.000159835 6 6 -0.000428008 -0.000467687 0.000862467 7 1 -0.000124286 0.000316706 0.000482310 8 1 -0.000298995 0.000248521 -0.000265078 9 1 0.000267157 0.000362833 -0.000095028 10 1 0.000039487 -0.000131916 -0.000078404 11 1 -0.000091284 0.000139956 -0.000224589 12 1 0.000027594 -0.000167073 -0.000559478 13 1 0.000131778 -0.000221372 0.000156470 14 1 0.000077265 0.000177714 0.000238573 15 1 -0.000090761 -0.000161547 -0.000138695 16 1 0.000019735 -0.000021743 0.000197056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471243 RMS 0.000440437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 11 Maximum DWI gradient std dev = 0.117999961 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 13.93707 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128738 1.021375 0.115764 2 6 0 1.444193 0.048212 -0.446956 3 6 0 0.766342 -1.057790 0.327180 4 6 0 -0.794402 -1.120999 0.141394 5 6 0 -1.393024 0.141935 -0.431316 6 6 0 -2.149385 0.990741 0.230174 7 1 0 1.188667 -2.013266 0.029837 8 1 0 0.986895 -0.923606 1.379751 9 1 0 -1.038260 -1.948677 -0.517729 10 1 0 2.605275 1.789692 -0.462875 11 1 0 2.237962 1.091585 1.182597 12 1 0 -1.248005 -1.334047 1.102532 13 1 0 1.354983 0.008815 -1.518840 14 1 0 -1.169292 0.334296 -1.465706 15 1 0 -2.399625 0.843615 1.265049 16 1 0 -2.547911 1.872078 -0.235450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316170 0.000000 3 C 2.494745 1.510633 0.000000 4 C 3.624248 2.593168 1.573034 0.000000 5 C 3.670902 2.838808 2.584089 1.510412 0.000000 6 C 4.279762 3.776330 3.564738 2.510638 1.315341 7 H 3.178076 2.131272 1.086143 2.177418 3.394508 8 H 2.585425 2.119059 1.083768 2.178420 3.174800 9 H 4.387756 3.186714 2.182691 1.085800 2.122259 10 H 1.073416 2.093112 3.480520 4.516090 4.324639 11 H 1.074705 2.091444 2.741754 3.895493 4.085414 12 H 4.233689 3.399924 2.176024 1.083942 2.133598 13 H 2.072657 1.076312 2.211772 2.941550 2.958373 14 H 3.721576 2.819574 2.983123 2.200272 1.075650 15 H 4.675311 4.282355 3.810288 2.774716 2.093622 16 H 4.766350 4.394100 4.459255 3.489314 2.089383 6 7 8 9 10 6 C 0.000000 7 H 4.495196 0.000000 8 H 3.850001 1.746521 0.000000 9 H 3.230192 2.294167 2.958455 0.000000 10 H 4.870876 4.088036 3.657378 5.220514 0.000000 11 H 4.490667 3.474187 2.380133 4.782042 1.824788 12 H 2.641616 2.747614 2.289125 1.745569 5.201540 13 H 4.037799 2.552426 3.067039 3.249863 2.418639 14 H 2.065795 3.647968 3.785246 2.475439 4.167878 15 H 1.074818 4.750091 3.821616 3.581692 5.378644 16 H 1.073491 5.397063 4.787440 4.117876 5.158860 11 12 13 14 15 11 H 0.000000 12 H 4.247595 0.000000 13 H 3.041350 3.930702 0.000000 14 H 4.381367 3.063562 2.545727 0.000000 15 H 4.644944 2.468776 4.748054 3.038116 0.000000 16 H 5.052188 3.709338 4.511255 2.403933 1.825163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5817394 2.2650867 1.8175713 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0532747098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000091 0.000101 -0.000061 Rot= 1.000000 0.000010 0.000295 -0.000096 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722807. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684288543 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698717. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 4.47D-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= 1.01D-03 8.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 1.81D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 9.64D-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 0.000123383 0.000051871 -0.000984107 2 6 0.000610372 -0.000891212 0.000003533 3 6 -0.000421600 0.000573787 0.001646789 4 6 -0.000061201 -0.000507371 -0.001558918 5 6 0.000271544 0.000779734 0.000186682 6 6 -0.000473968 -0.000548940 0.000990925 7 1 -0.000129665 0.000322888 0.000520963 8 1 -0.000323955 0.000278091 -0.000255549 9 1 0.000287133 0.000372771 -0.000128007 10 1 0.000048329 -0.000146565 -0.000095194 11 1 -0.000109520 0.000162258 -0.000250326 12 1 0.000018242 -0.000185506 -0.000586506 13 1 0.000155778 -0.000256121 0.000171989 14 1 0.000088346 0.000203067 0.000245398 15 1 -0.000103315 -0.000185784 -0.000130543 16 1 0.000020097 -0.000022967 0.000222870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646789 RMS 0.000500416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000579 at pt 15 Maximum DWI gradient std dev = 0.100035031 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 14.22771 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129757 1.021732 0.106184 2 6 0 1.449814 0.039638 -0.446648 3 6 0 0.761263 -1.050041 0.341140 4 6 0 -0.793872 -1.122988 0.125803 5 6 0 -1.390189 0.148950 -0.429140 6 6 0 -2.153896 0.985676 0.239185 7 1 0 1.191779 -2.011430 0.075988 8 1 0 0.960186 -0.888432 1.394198 9 1 0 -1.018288 -1.936658 -0.557307 10 1 0 2.614370 1.778813 -0.480501 11 1 0 2.226945 1.110700 1.172786 12 1 0 -1.262495 -1.362601 1.073444 13 1 0 1.372121 -0.019448 -1.518626 14 1 0 -1.155793 0.360248 -1.457420 15 1 0 -2.415110 0.820586 1.268632 16 1 0 -2.547969 1.874755 -0.215402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316227 0.000000 3 C 2.494038 1.510667 0.000000 4 C 3.625991 2.591047 1.571666 0.000000 5 C 3.665834 2.842161 2.580632 1.510425 0.000000 6 C 4.285869 3.788414 3.557062 2.511769 1.315301 7 H 3.175025 2.132278 1.086240 2.175918 3.404255 8 H 2.583719 2.118906 1.083798 2.177282 3.150395 9 H 4.370638 3.163783 2.181765 1.085846 2.122380 10 H 1.073416 2.093338 3.480161 4.517097 4.323840 11 H 1.074710 2.091332 2.740194 3.900111 4.071215 12 H 4.257700 3.410803 2.174755 1.083995 2.135147 13 H 2.073180 1.076413 2.212239 2.934872 2.974172 14 H 3.698278 2.813120 2.983092 2.199448 1.075615 15 H 4.695483 4.299966 3.801162 2.777039 2.093798 16 H 4.765730 4.404929 4.451426 3.489949 2.089149 6 7 8 9 10 6 C 0.000000 7 H 4.494754 0.000000 8 H 3.813639 1.747122 0.000000 9 H 3.234817 2.300228 2.970102 0.000000 10 H 4.887062 4.086488 3.655820 5.196809 0.000000 11 H 4.480960 3.467308 2.377021 4.776102 1.824783 12 H 2.646694 2.727519 2.295219 1.746004 5.226214 13 H 4.066076 2.557989 3.067469 3.211524 2.419634 14 H 2.065391 3.672505 3.764079 2.470807 4.144976 15 H 1.074825 4.738392 3.785383 3.589925 5.410484 16 H 1.073501 5.401209 4.746911 4.121128 5.170032 11 12 13 14 15 11 H 0.000000 12 H 4.278233 0.000000 13 H 3.041654 3.932441 0.000000 14 H 4.350181 3.063473 2.557004 0.000000 15 H 4.652098 2.476474 4.776776 3.037952 0.000000 16 H 5.030969 3.714033 4.544613 2.403018 1.825180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5969331 2.2611738 1.8173140 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0745668686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC.chk" B after Tr= -0.000093 0.000123 -0.000069 Rot= 1.000000 0.000016 0.000291 -0.000095 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684707725 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698770. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 4.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 8.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 5.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-08 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.86D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123157 0.000047272 -0.001096515 2 6 0.000697874 -0.001015580 0.000038532 3 6 -0.000520543 0.000693770 0.001782156 4 6 -0.000016766 -0.000481618 -0.001752101 5 6 0.000292246 0.000852574 0.000209212 6 6 -0.000521720 -0.000634290 0.001099668 7 1 -0.000137505 0.000328719 0.000549618 8 1 -0.000343751 0.000301068 -0.000248746 9 1 0.000303978 0.000380894 -0.000152870 10 1 0.000056694 -0.000161211 -0.000108684 11 1 -0.000124804 0.000181363 -0.000274784 12 1 0.000012493 -0.000196579 -0.000607681 13 1 0.000177537 -0.000286658 0.000188634 14 1 0.000096016 0.000224229 0.000253533 15 1 -0.000113283 -0.000207867 -0.000126101 16 1 0.000018378 -0.000026087 0.000246131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782156 RMS 0.000552460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000588 at pt 23 Maximum DWI gradient std dev = 0.087670999 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 14.51836 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29069 3 -0.00422 0.58128 4 -0.00884 0.87187 5 -0.01441 1.16245 6 -0.02043 1.45303 7 -0.02657 1.74360 8 -0.03256 2.03418 9 -0.03820 2.32476 10 -0.04334 2.61529 11 -0.04789 2.90573 12 -0.05182 3.19604 13 -0.05519 3.48628 14 -0.05808 3.77659 15 -0.06059 4.06703 16 -0.06280 4.35758 17 -0.06473 4.64819 18 -0.06643 4.93883 19 -0.06792 5.22948 20 -0.06923 5.52013 21 -0.07039 5.81077 22 -0.07141 6.10140 23 -0.07231 6.39202 24 -0.07312 6.68262 25 -0.07384 6.97322 26 -0.07450 7.26382 27 -0.07511 7.55445 28 -0.07567 7.84509 29 -0.07619 8.13574 30 -0.07667 8.42641 31 -0.07712 8.71708 32 -0.07753 9.00774 33 -0.07791 9.29841 34 -0.07825 9.58907 35 -0.07857 9.87973 36 -0.07885 10.17039 37 -0.07910 10.46106 38 -0.07933 10.75172 39 -0.07952 11.04239 40 -0.07969 11.33307 41 -0.07984 11.62374 42 -0.07996 11.91439 43 -0.08005 12.20479 44 -0.08013 12.49248 45 -0.08022 12.77616 46 -0.08035 13.06542 47 -0.08054 13.35585 48 -0.08080 13.64644 49 -0.08112 13.93707 50 -0.08149 14.22771 51 -0.08191 14.51836 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129757 1.021732 0.106184 2 6 0 1.449814 0.039638 -0.446648 3 6 0 0.761263 -1.050041 0.341140 4 6 0 -0.793872 -1.122988 0.125803 5 6 0 -1.390189 0.148950 -0.429140 6 6 0 -2.153896 0.985676 0.239185 7 1 0 1.191779 -2.011430 0.075988 8 1 0 0.960186 -0.888432 1.394198 9 1 0 -1.018288 -1.936658 -0.557307 10 1 0 2.614370 1.778813 -0.480501 11 1 0 2.226945 1.110700 1.172786 12 1 0 -1.262495 -1.362601 1.073444 13 1 0 1.372121 -0.019448 -1.518626 14 1 0 -1.155793 0.360248 -1.457420 15 1 0 -2.415110 0.820586 1.268632 16 1 0 -2.547969 1.874755 -0.215402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316227 0.000000 3 C 2.494038 1.510667 0.000000 4 C 3.625991 2.591047 1.571666 0.000000 5 C 3.665834 2.842161 2.580632 1.510425 0.000000 6 C 4.285869 3.788414 3.557062 2.511769 1.315301 7 H 3.175025 2.132278 1.086240 2.175918 3.404255 8 H 2.583719 2.118906 1.083798 2.177282 3.150395 9 H 4.370638 3.163783 2.181765 1.085846 2.122380 10 H 1.073416 2.093338 3.480161 4.517097 4.323840 11 H 1.074710 2.091332 2.740194 3.900111 4.071215 12 H 4.257700 3.410803 2.174755 1.083995 2.135147 13 H 2.073180 1.076413 2.212239 2.934872 2.974172 14 H 3.698278 2.813120 2.983092 2.199448 1.075615 15 H 4.695483 4.299966 3.801162 2.777039 2.093798 16 H 4.765730 4.404929 4.451426 3.489949 2.089149 6 7 8 9 10 6 C 0.000000 7 H 4.494754 0.000000 8 H 3.813639 1.747122 0.000000 9 H 3.234817 2.300228 2.970102 0.000000 10 H 4.887062 4.086488 3.655820 5.196809 0.000000 11 H 4.480960 3.467308 2.377021 4.776102 1.824783 12 H 2.646694 2.727519 2.295219 1.746004 5.226214 13 H 4.066076 2.557989 3.067469 3.211524 2.419634 14 H 2.065391 3.672505 3.764079 2.470807 4.144976 15 H 1.074825 4.738392 3.785383 3.589925 5.410484 16 H 1.073501 5.401209 4.746911 4.121128 5.170032 11 12 13 14 15 11 H 0.000000 12 H 4.278233 0.000000 13 H 3.041654 3.932441 0.000000 14 H 4.350181 3.063473 2.557004 0.000000 15 H 4.652098 2.476474 4.776776 3.037952 0.000000 16 H 5.030969 3.714033 4.544613 2.403018 1.825180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5969331 2.2611738 1.8173140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17089 -11.16927 -11.16892 -11.16855 -11.15506 Alpha occ. eigenvalues -- -11.15343 -1.09574 -1.04768 -0.97421 -0.86687 Alpha occ. eigenvalues -- -0.77361 -0.73438 -0.65918 -0.62413 -0.60759 Alpha occ. eigenvalues -- -0.58528 -0.56017 -0.52319 -0.49468 -0.48153 Alpha occ. eigenvalues -- -0.45741 -0.35930 -0.35727 Alpha virt. eigenvalues -- 0.18148 0.20667 0.27528 0.28034 0.31177 Alpha virt. eigenvalues -- 0.31569 0.32996 0.33721 0.35813 0.37820 Alpha virt. eigenvalues -- 0.40716 0.42618 0.45597 0.47127 0.57072 Alpha virt. eigenvalues -- 0.59340 0.62601 0.84179 0.93079 0.93601 Alpha virt. eigenvalues -- 0.95571 0.97192 1.01350 1.02406 1.06141 Alpha virt. eigenvalues -- 1.08887 1.09902 1.10475 1.12301 1.13211 Alpha virt. eigenvalues -- 1.18738 1.20067 1.27779 1.30779 1.33814 Alpha virt. eigenvalues -- 1.34735 1.35838 1.37894 1.40502 1.41646 Alpha virt. eigenvalues -- 1.42686 1.45971 1.59883 1.66663 1.71332 Alpha virt. eigenvalues -- 1.76175 1.85789 1.96352 2.17263 2.24682 Alpha virt. eigenvalues -- 2.61953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186505 0.548750 -0.081859 0.000899 0.000602 -0.000218 2 C 0.548750 5.273987 0.274006 -0.068019 -0.014789 -0.000375 3 C -0.081859 0.274006 5.441960 0.226824 -0.071608 0.001577 4 C 0.000899 -0.068019 0.226824 5.451147 0.271108 -0.078563 5 C 0.000602 -0.014789 -0.071608 0.271108 5.264839 0.547644 6 C -0.000218 -0.000375 0.001577 -0.078563 0.547644 5.191072 7 H 0.000866 -0.049533 0.385329 -0.045104 0.003440 -0.000037 8 H 0.001320 -0.052824 0.394290 -0.040164 0.002087 0.000208 9 H -0.000026 0.001934 -0.045645 0.387930 -0.049906 0.001538 10 H 0.395526 -0.051057 0.002734 -0.000070 0.000024 0.000006 11 H 0.400351 -0.055100 -0.001900 0.000026 0.000028 -0.000006 12 H -0.000050 0.003050 -0.038453 0.392876 -0.048930 0.000847 13 H -0.040385 0.398783 -0.039591 0.000430 -0.000270 -0.000014 14 H 0.000045 0.001082 -0.000293 -0.040921 0.399978 -0.041707 15 H -0.000007 0.000020 0.000002 -0.001763 -0.054981 0.399888 16 H 0.000004 0.000007 -0.000068 0.002603 -0.051227 0.396566 7 8 9 10 11 12 1 C 0.000866 0.001320 -0.000026 0.395526 0.400351 -0.000050 2 C -0.049533 -0.052824 0.001934 -0.051057 -0.055100 0.003050 3 C 0.385329 0.394290 -0.045645 0.002734 -0.001900 -0.038453 4 C -0.045104 -0.040164 0.387930 -0.000070 0.000026 0.392876 5 C 0.003440 0.002087 -0.049906 0.000024 0.000028 -0.048930 6 C -0.000037 0.000208 0.001538 0.000006 -0.000006 0.000847 7 H 0.508941 -0.023732 -0.003341 -0.000067 0.000082 0.001123 8 H -0.023732 0.494789 0.002475 0.000085 0.002566 -0.004183 9 H -0.003341 0.002475 0.510703 0.000001 0.000000 -0.023945 10 H -0.000067 0.000085 0.000001 0.468316 -0.021726 0.000001 11 H 0.000082 0.002566 0.000000 -0.021726 0.469069 -0.000003 12 H 0.001123 -0.004183 -0.023945 0.000001 -0.000003 0.490254 13 H -0.000440 0.002247 0.000263 -0.001977 0.002292 -0.000012 14 H 0.000000 -0.000004 -0.001016 -0.000001 0.000002 0.002206 15 H -0.000001 0.000000 0.000043 0.000000 0.000000 0.002228 16 H 0.000000 0.000000 -0.000065 0.000000 0.000000 0.000044 13 14 15 16 1 C -0.040385 0.000045 -0.000007 0.000004 2 C 0.398783 0.001082 0.000020 0.000007 3 C -0.039591 -0.000293 0.000002 -0.000068 4 C 0.000430 -0.040921 -0.001763 0.002603 5 C -0.000270 0.399978 -0.054981 -0.051227 6 C -0.000014 -0.041707 0.399888 0.396566 7 H -0.000440 0.000000 -0.000001 0.000000 8 H 0.002247 -0.000004 0.000000 0.000000 9 H 0.000263 -0.001016 0.000043 -0.000065 10 H -0.001977 -0.000001 0.000000 0.000000 11 H 0.002292 0.000002 0.000000 0.000000 12 H -0.000012 0.002206 0.002228 0.000044 13 H 0.460218 0.000778 0.000001 -0.000001 14 H 0.000778 0.460029 0.002355 -0.002198 15 H 0.000001 0.002355 0.472568 -0.021851 16 H -0.000001 -0.002198 -0.021851 0.467610 Mulliken charges: 1 1 C -0.412322 2 C -0.209924 3 C -0.447305 4 C -0.459241 5 C -0.198040 6 C -0.418427 7 H 0.222472 8 H 0.220839 9 H 0.219058 10 H 0.208206 11 H 0.204320 12 H 0.222946 13 H 0.217679 14 H 0.219667 15 H 0.201497 16 H 0.208576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000204 2 C 0.007755 3 C -0.003995 4 C -0.017237 5 C 0.021626 6 C -0.008354 APT charges: 1 1 C -0.903227 2 C -0.476622 3 C -0.921166 4 C -0.986388 5 C -0.434086 6 C -0.909015 7 H 0.496646 8 H 0.400396 9 H 0.469406 10 H 0.592931 11 H 0.407714 12 H 0.449638 13 H 0.413377 14 H 0.387470 15 H 0.438017 16 H 0.574908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097419 2 C -0.063244 3 C -0.024124 4 C -0.067344 5 C -0.046616 6 C 0.103910 Electronic spatial extent (au): = 725.8139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0529 Y= -0.3431 Z= -0.0531 Tot= 0.3512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7170 YY= -38.2286 ZZ= -36.4545 XY= 0.1549 XZ= -0.6028 YZ= -0.2848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9170 YY= 0.5714 ZZ= 2.3455 XY= 0.1549 XZ= -0.6028 YZ= -0.2848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2074 YYY= -0.2178 ZZZ= -0.6810 XYY= 0.1778 XXY= 7.7193 XXZ= 3.0752 XZZ= 0.3231 YZZ= 0.7397 YYZ= -1.8306 XYZ= 0.3993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.0495 YYYY= -256.7853 ZZZZ= -94.4270 XXXY= 1.0024 XXXZ= -2.0240 YYYX= -2.6648 YYYZ= 5.4921 ZZZX= 3.2695 ZZZY= 6.0987 XXYY= -135.3097 XXZZ= -117.1929 YYZZ= -59.9913 XXYZ= 0.8615 YYXZ= 1.8387 ZZXY= 1.4154 N-N= 2.190745668686D+02 E-N=-9.764057815070D+02 KE= 2.312639122497D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.535 0.550 51.592 -2.882 5.962 48.749 This type of calculation cannot be archived. Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 16:35:26 2015.