Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1608. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=(maxpoints=150,calcall) ram1 geom=connectivity genchk ----------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=10,26=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=10,26=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4562 0.691 -0.25239 C 0.3831 1.41431 0.51246 C 0.38434 -1.4142 0.51213 C -1.45581 -0.692 -0.25178 H -2.00134 1.24122 0.52899 H -1.30073 1.24058 -1.19207 H -2.00033 -1.2417 0.53039 H -1.30054 -1.24232 -1.19105 H 0.27326 -2.49816 0.3699 H 0.27129 2.49826 0.37067 C 1.25535 -0.69822 -0.28676 H 1.84347 -1.2218 -1.0575 C 1.25482 0.69925 -0.28654 H 1.84256 1.22358 -1.05705 H 0.08878 1.04708 1.50755 H 0.08996 -1.04763 1.50744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456203 0.691001 -0.252388 2 6 0 0.383097 1.414307 0.512460 3 6 0 0.384345 -1.414197 0.512134 4 6 0 -1.455805 -0.692003 -0.251782 5 1 0 -2.001342 1.241218 0.528987 6 1 0 -1.300728 1.240584 -1.192067 7 1 0 -2.000329 -1.241696 0.530392 8 1 0 -1.300538 -1.242318 -1.191053 9 1 0 0.273265 -2.498156 0.369900 10 1 0 0.271286 2.498261 0.370669 11 6 0 1.255352 -0.698215 -0.286765 12 1 0 1.843475 -1.221800 -1.057498 13 6 0 1.254815 0.699252 -0.286538 14 1 0 1.842558 1.223582 -1.057051 15 1 0 0.088781 1.047080 1.507552 16 1 0 0.089961 -1.047627 1.507440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119242 0.000000 3 C 2.898961 2.828504 0.000000 4 C 1.383005 2.898649 2.119265 0.000000 5 H 1.100210 2.390771 3.569737 2.155123 0.000000 6 H 1.099641 2.402261 3.576539 2.154780 1.858195 7 H 2.155026 3.568668 2.390975 1.100212 2.482915 8 H 2.154773 3.576903 2.401920 1.099629 3.101228 9 H 3.680900 3.916599 1.098879 2.576502 4.379734 10 H 2.576549 1.098892 3.916647 3.680771 2.601934 11 C 3.046906 2.421227 1.381855 2.711390 3.877230 12 H 3.898061 3.398018 2.151702 3.437311 4.833840 13 C 2.711246 1.381880 2.421211 3.047009 3.400202 14 H 3.436997 2.151689 3.398030 3.898349 4.158292 15 H 2.368788 1.100766 2.671348 2.916404 2.316008 16 H 2.917267 2.671522 1.100759 2.368697 3.251112 6 7 8 9 10 6 H 0.000000 7 H 3.101293 0.000000 8 H 2.482902 1.858247 0.000000 9 H 4.346880 2.602630 2.547658 0.000000 10 H 2.548553 4.378701 4.347590 4.996418 0.000000 11 C 3.333475 3.400379 2.765205 2.153019 3.408529 12 H 3.995929 4.158921 3.146915 2.476310 4.283724 13 C 2.764746 3.876934 3.334317 3.408485 2.153064 14 H 3.146230 4.833772 3.997208 4.283714 2.476305 15 H 3.042387 3.249265 3.801844 3.727866 1.852494 16 H 3.802270 2.315513 3.041917 1.852467 3.728062 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397467 2.152055 0.000000 14 H 2.152082 2.445382 1.101841 0.000000 15 H 2.761615 3.847889 2.167805 3.111924 0.000000 16 H 2.167809 3.111921 2.761671 3.847934 2.094707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3763245 3.8583260 2.4541194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991166275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654668197 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.36475 -1.17077 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895362 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891984 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878539 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165117 0.000000 0.000000 0.000000 14 H 0.000000 0.878541 0.000000 0.000000 15 H 0.000000 0.000000 0.890078 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken charges: 1 1 C -0.212123 2 C -0.169142 3 C -0.169136 4 C -0.212156 5 H 0.104638 6 H 0.107996 7 H 0.104613 8 H 0.108016 9 H 0.102377 10 H 0.102382 11 C -0.165120 12 H 0.121461 13 C -0.165117 14 H 0.121459 15 H 0.109922 16 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000512 2 C 0.043162 3 C 0.043170 4 C 0.000473 11 C -0.043658 13 C -0.043659 APT charges: 1 1 C -0.212123 2 C -0.169142 3 C -0.169136 4 C -0.212156 5 H 0.104638 6 H 0.107996 7 H 0.104613 8 H 0.108016 9 H 0.102377 10 H 0.102382 11 C -0.165120 12 H 0.121461 13 C -0.165117 14 H 0.121459 15 H 0.109922 16 H 0.109930 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000512 2 C 0.043162 3 C 0.043170 4 C 0.000473 11 C -0.043658 13 C -0.043659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1265 Tot= 0.5606 N-N= 1.421991166275D+02 E-N=-2.403660542043D+02 KE=-2.140082231305D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.353 -0.003 63.271 -7.299 -0.004 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031583 -0.000083050 0.000003198 2 6 -0.000005026 -0.000004281 -0.000006199 3 6 -0.000021185 -0.000003604 0.000005568 4 6 0.000004504 0.000095045 0.000002027 5 1 -0.000000736 -0.000007848 0.000003991 6 1 -0.000007309 -0.000005943 0.000001766 7 1 -0.000003457 -0.000002759 -0.000004314 8 1 -0.000004119 0.000000677 -0.000002525 9 1 -0.000000103 -0.000006865 -0.000002465 10 1 -0.000000731 -0.000005143 -0.000004517 11 6 0.000007994 0.000010426 -0.000005948 12 1 0.000001551 -0.000001247 0.000001973 13 6 -0.000015424 0.000011251 0.000000828 14 1 0.000005698 -0.000002311 0.000002008 15 1 0.000002129 -0.000001249 0.000000309 16 1 0.000004631 0.000006902 0.000004298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095045 RMS 0.000019678 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 0.2495 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 -1.467362 0.697892 -0.242366 2 6 0 0.340112 1.409686 0.512006 3 6 0 0.341355 -1.409607 0.511686 4 6 0 -1.466959 -0.698905 -0.241767 5 1 0 -2.039193 1.237872 0.528012 6 1 0 -1.338922 1.237370 -1.192759 7 1 0 -2.038157 -1.238392 0.529428 8 1 0 -1.338773 -1.239126 -1.191759 9 1 0 0.242710 -2.495434 0.371093 10 1 0 0.240738 2.495518 0.371863 11 6 0 1.230521 -0.693276 -0.285087 12 1 0 1.823089 -1.224489 -1.046978 13 6 0 1.229988 0.694293 -0.284862 14 1 0 1.822164 1.226252 -1.046535 15 1 0 0.076313 1.051220 1.519794 16 1 0 0.077506 -1.051782 1.519682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083912 0.000000 3 C 2.877778 2.819293 0.000000 4 C 1.396798 2.877470 2.083936 0.000000 5 H 1.100932 2.385554 3.560396 2.161277 0.000000 6 H 1.100354 2.398972 3.568607 2.161005 1.857803 7 H 2.161173 3.559323 2.385729 1.100933 2.476264 8 H 2.161001 3.568988 2.398671 1.100344 3.095759 9 H 3.673964 3.908875 1.099326 2.554620 4.378274 10 H 2.554671 1.099339 3.908923 3.673842 2.608475 11 C 3.035745 2.418808 1.392334 2.697834 3.883490 12 H 3.894870 3.401254 2.158527 3.427684 4.843659 13 C 2.697687 1.392359 2.418792 3.035850 3.412300 14 H 3.427365 2.158512 3.401265 3.895152 4.170061 15 H 2.369173 1.101691 2.672489 2.923649 2.343894 16 H 2.924516 2.672677 1.101685 2.369092 3.272055 6 7 8 9 10 6 H 0.000000 7 H 3.095845 0.000000 8 H 2.476497 1.857854 0.000000 9 H 4.345230 2.609133 2.553802 0.000000 10 H 2.554663 4.377245 4.345957 4.990953 0.000000 11 C 3.339656 3.412454 2.778720 2.157340 3.402890 12 H 4.010027 4.170667 3.165209 2.474636 4.284320 13 C 2.778220 3.883183 3.340526 3.402846 2.157386 14 H 3.164485 4.843573 4.011322 4.284307 2.474631 15 H 3.065205 3.270188 3.821083 3.731750 1.852236 16 H 3.821495 2.343385 3.064777 1.852209 3.731953 11 12 13 14 15 11 C 0.000000 12 H 1.101727 0.000000 13 C 1.387569 2.148096 0.000000 14 H 2.148123 2.450741 1.101725 0.000000 15 H 2.762798 3.849466 2.171438 3.108805 0.000000 16 H 2.171442 3.108798 2.762856 3.849511 2.103003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3904139 3.8934504 2.4704917 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2992263493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.050389 -0.000020 0.007374 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110498386900 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012877327 0.006884620 0.005238150 2 6 -0.014327790 -0.003657730 -0.003132534 3 6 -0.014347988 0.003641435 -0.003115164 4 6 0.012855610 -0.006864822 0.005231663 5 1 -0.000736100 -0.000400321 -0.000524963 6 1 -0.000878353 -0.000390239 -0.000120921 7 1 -0.000737594 0.000387747 -0.000532134 8 1 -0.000878167 0.000385446 -0.000125608 9 1 -0.000205643 0.000187578 -0.000147419 10 1 -0.000205808 -0.000199617 -0.000149404 11 6 0.001720757 0.004141118 -0.002163631 12 1 0.000468721 -0.000173484 0.000554405 13 6 0.001700870 -0.004117819 -0.002158766 14 1 0.000472346 0.000170014 0.000554083 15 1 0.001109154 0.000431875 0.000294265 16 1 0.001112659 -0.000425800 0.000297977 ------------------------------------------------------------------- Cartesian Forces: Max 0.014347988 RMS 0.004553369 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 = 0.000011057 at pt 45 Maximum DWI gradient std dev = 0.023874252 at pt 36 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # 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 -1.452317 0.705495 -0.236198 2 6 0 0.323583 1.405492 0.508009 3 6 0 0.324814 -1.405426 0.507706 4 6 0 -1.451936 -0.706498 -0.235622 5 1 0 -2.051008 1.233769 0.522541 6 1 0 -1.350777 1.233434 -1.196839 7 1 0 -2.049992 -1.234405 0.523873 8 1 0 -1.350632 -1.235189 -1.195872 9 1 0 0.240071 -2.493221 0.369074 10 1 0 0.238090 2.493281 0.369798 11 6 0 1.232422 -0.688468 -0.287516 12 1 0 1.830162 -1.227311 -1.039572 13 6 0 1.231883 0.689497 -0.287297 14 1 0 1.829263 1.229053 -1.039127 15 1 0 0.090802 1.056118 1.527183 16 1 0 0.092030 -1.056632 1.527077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.048819 0.000000 3 C 2.857897 2.810918 0.000000 4 C 1.411993 2.857613 2.048872 0.000000 5 H 1.101449 2.380836 3.551071 2.167564 0.000000 6 H 1.100845 2.395744 3.560430 2.167374 1.856499 7 H 2.167519 3.550094 2.381011 1.101449 2.468175 8 H 2.167388 3.560815 2.395471 1.100844 3.088564 9 H 3.669103 3.902081 1.099863 2.533954 4.377562 10 H 2.533946 1.099862 3.902109 3.668965 2.617187 11 C 3.025490 2.417337 1.403624 2.684920 3.890000 12 H 3.893047 3.405354 2.166071 3.419027 4.853925 13 C 2.684734 1.403627 2.417335 3.025617 3.424828 14 H 3.418709 2.166064 3.405369 3.893359 4.182742 15 H 2.369317 1.102254 2.674564 2.931610 2.372386 16 H 2.932446 2.674728 1.102253 2.369289 3.293576 6 7 8 9 10 6 H 0.000000 7 H 3.088686 0.000000 8 H 2.468623 1.856510 0.000000 9 H 4.344058 2.617817 2.561648 0.000000 10 H 2.562433 4.376608 4.344750 4.986502 0.000000 11 C 3.345668 3.425003 2.792165 2.161714 3.397688 12 H 4.024720 4.183300 3.184642 2.472893 4.285303 13 C 2.791642 3.889743 3.346538 3.397677 2.161721 14 H 3.183951 4.853886 4.026015 4.285310 2.472888 15 H 3.087051 3.291827 3.839642 3.736483 1.851126 16 H 3.840027 2.371978 3.086682 1.851128 3.736644 11 12 13 14 15 11 C 0.000000 12 H 1.101468 0.000000 13 C 1.377965 2.144296 0.000000 14 H 2.144300 2.456364 1.101468 0.000000 15 H 2.764056 3.850668 2.174583 3.104528 0.000000 16 H 2.174577 3.104499 2.764088 3.850680 2.112750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4022875 3.9268592 2.4853300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3861092454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000192 -0.000002 0.000134 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106940273757 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.91D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025963043 0.012823414 0.010740141 2 6 -0.028395398 -0.007541525 -0.007062395 3 6 -0.028403874 0.007525401 -0.007044817 4 6 0.025960094 -0.012809338 0.010716546 5 1 -0.001509827 -0.000712867 -0.000925220 6 1 -0.001626455 -0.000688032 -0.000356988 7 1 -0.001508932 0.000706807 -0.000926901 8 1 -0.001630395 0.000689168 -0.000360491 9 1 -0.000419727 0.000379664 -0.000311267 10 1 -0.000419322 -0.000379661 -0.000313139 11 6 0.002897388 0.007073265 -0.003966751 12 1 0.001024597 -0.000400565 0.001148554 13 6 0.002902341 -0.007068467 -0.003973314 14 1 0.001024321 0.000400409 0.001148021 15 1 0.002070169 0.000780722 0.000744321 16 1 0.002071976 -0.000778393 0.000743699 ------------------------------------------------------------------- Cartesian Forces: Max 0.028403874 RMS 0.009027422 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 = 0.000011169 at pt 13 Maximum DWI gradient std dev = 0.012710751 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # 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 -1.437034 0.712818 -0.229840 2 6 0 0.306969 1.401101 0.503690 3 6 0 0.308196 -1.401045 0.503397 4 6 0 -1.436654 -0.713812 -0.229276 5 1 0 -2.061885 1.229245 0.516936 6 1 0 -1.361605 1.229040 -1.200058 7 1 0 -2.060859 -1.229917 0.518260 8 1 0 -1.361489 -1.230787 -1.199113 9 1 0 0.237037 -2.490754 0.366809 10 1 0 0.235059 2.490813 0.367523 11 6 0 1.234044 -0.684420 -0.289810 12 1 0 1.837676 -1.230344 -1.031516 13 6 0 1.233508 0.685452 -0.289595 14 1 0 1.836773 1.232086 -1.031075 15 1 0 0.104590 1.061080 1.533317 16 1 0 0.105828 -1.061579 1.533209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.013293 0.000000 3 C 2.837584 2.802147 0.000000 4 C 1.426630 2.837309 2.013355 0.000000 5 H 1.102184 2.375117 3.540607 2.173297 0.000000 6 H 1.101589 2.390921 3.550682 2.173183 1.854309 7 H 2.173254 3.539645 2.375274 1.102184 2.459163 8 H 2.173200 3.551075 2.390685 1.101588 3.080120 9 H 3.663520 3.894890 1.100538 2.512784 4.375611 10 H 2.512769 1.100538 3.894916 3.663389 2.624849 11 C 3.015050 2.416301 1.414187 2.671545 3.895652 12 H 3.891309 3.409461 2.173570 3.410517 4.863523 13 C 2.671351 1.414189 2.416301 3.015185 3.435960 14 H 3.410195 2.173562 3.409478 3.891623 4.194745 15 H 2.367829 1.103044 2.676612 2.938096 2.398943 16 H 2.938920 2.676782 1.103043 2.367815 3.313558 6 7 8 9 10 6 H 0.000000 7 H 3.080267 0.000000 8 H 2.459827 1.854317 0.000000 9 H 4.341382 2.625448 2.568057 0.000000 10 H 2.568798 4.374677 4.342077 4.981568 0.000000 11 C 3.350712 3.436122 2.803951 2.165182 3.392958 12 H 4.038858 4.195281 3.203552 2.471030 4.286339 13 C 2.803398 3.895398 3.351598 3.392949 2.165187 14 H 3.202841 4.863481 4.040157 4.286348 2.471024 15 H 3.106329 3.311824 3.855933 3.740829 1.849388 16 H 3.856299 2.398540 3.106000 1.849390 3.740992 11 12 13 14 15 11 C 0.000000 12 H 1.101150 0.000000 13 C 1.369872 2.141434 0.000000 14 H 2.141437 2.462431 1.101150 0.000000 15 H 2.765182 3.851309 2.176824 3.099325 0.000000 16 H 2.176814 3.099289 2.765212 3.851315 2.122659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153006 3.9621781 2.5004993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4901691320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101288890721 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036694855 0.016815422 0.015408789 2 6 -0.039558270 -0.010937851 -0.010759513 3 6 -0.039568963 0.010915869 -0.010737389 4 6 0.036697631 -0.016795218 0.015379084 5 1 -0.001939678 -0.001019408 -0.001213293 6 1 -0.002024222 -0.000986028 -0.000410426 7 1 -0.001937631 0.001012669 -0.001213816 8 1 -0.002030389 0.000987972 -0.000414201 9 1 -0.000666278 0.000549582 -0.000484529 10 1 -0.000665436 -0.000549669 -0.000486130 11 6 0.003312571 0.008225147 -0.005144656 12 1 0.001516245 -0.000612964 0.001707548 13 6 0.003320079 -0.008220993 -0.005152079 14 1 0.001515256 0.000613066 0.001706670 15 1 0.002666130 0.001036483 0.000907208 16 1 0.002668100 -0.001034079 0.000906731 ------------------------------------------------------------------- Cartesian Forces: Max 0.039568963 RMS 0.012580456 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 = 0.000013818 at pt 28 Maximum DWI gradient std dev = 0.007643201 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74830 # 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 -1.421439 0.719656 -0.223251 2 6 0 0.290296 1.396431 0.498935 3 6 0 0.291518 -1.396384 0.498652 4 6 0 -1.421057 -0.720641 -0.222699 5 1 0 -2.071406 1.224308 0.511446 6 1 0 -1.371054 1.224231 -1.202287 7 1 0 -2.070368 -1.225011 0.512770 8 1 0 -1.370970 -1.225970 -1.201361 9 1 0 0.233395 -2.487987 0.364205 10 1 0 0.231421 2.488045 0.364912 11 6 0 1.235299 -0.681170 -0.291905 12 1 0 1.845532 -1.233607 -1.022782 13 6 0 1.234766 0.682203 -0.291693 14 1 0 1.844624 1.235350 -1.022346 15 1 0 0.117239 1.065927 1.538057 16 1 0 0.118486 -1.066416 1.537946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.977274 0.000000 3 C 2.816556 2.792815 0.000000 4 C 1.440298 2.816288 1.977344 0.000000 5 H 1.103137 2.367999 3.528683 2.178245 0.000000 6 H 1.102563 2.384092 3.539062 2.178215 1.851317 7 H 2.178203 3.527731 2.368138 1.103136 2.449320 8 H 2.178234 3.539463 2.383894 1.102562 3.070534 9 H 3.656849 3.887170 1.101386 2.491019 4.372061 10 H 2.491000 1.101386 3.887196 3.656725 2.630878 11 C 3.004210 2.415550 1.423809 2.657550 3.900066 12 H 3.889419 3.413427 2.180875 3.402039 4.872125 13 C 2.657350 1.423811 2.415551 3.004351 3.445241 14 H 3.401714 2.180866 3.413443 3.889731 4.205702 15 H 2.364241 1.104063 2.678378 2.942522 2.422639 16 H 2.943337 2.678558 1.104062 2.364239 3.331177 6 7 8 9 10 6 H 0.000000 7 H 3.070708 0.000000 8 H 2.450201 1.851325 0.000000 9 H 4.336901 2.631445 2.572483 0.000000 10 H 2.573182 4.371142 4.337600 4.976032 0.000000 11 C 3.354463 3.445388 2.813637 2.167690 3.388673 12 H 4.052113 4.206218 3.221465 2.469046 4.287394 13 C 2.813055 3.899813 3.355366 3.388665 2.167694 14 H 3.220728 4.872076 4.053417 4.287402 2.469039 15 H 3.122428 3.329449 3.869362 3.744558 1.847086 16 H 3.869712 2.422235 3.122137 1.847089 3.744724 11 12 13 14 15 11 C 0.000000 12 H 1.100796 0.000000 13 C 1.363373 2.139592 0.000000 14 H 2.139595 2.468957 1.100796 0.000000 15 H 2.766074 3.851331 2.178094 3.093255 0.000000 16 H 2.178082 3.093213 2.766103 3.851334 2.132343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301678 4.0001466 2.5163609 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6178272675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940846062871E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044797658 0.018736897 0.019095155 2 6 -0.047498240 -0.013812324 -0.014140654 3 6 -0.047511382 0.013785750 -0.014114839 4 6 0.044803712 -0.018711628 0.019060829 5 1 -0.002000167 -0.001282012 -0.001367566 6 1 -0.002064695 -0.001244165 -0.000298671 7 1 -0.001997587 0.001274702 -0.001367546 8 1 -0.002072039 0.001246734 -0.000302833 9 1 -0.000953664 0.000717325 -0.000664445 10 1 -0.000952527 -0.000717534 -0.000665976 11 6 0.002960371 0.007910205 -0.005620097 12 1 0.001884902 -0.000789006 0.002193420 13 6 0.002968298 -0.007906546 -0.005627749 14 1 0.001883516 0.000789193 0.002192326 15 1 0.002874895 0.001176213 0.000814592 16 1 0.002876950 -0.001173801 0.000814054 ------------------------------------------------------------------- Cartesian Forces: Max 0.047511382 RMS 0.015146402 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 = 0.000011768 at pt 45 Maximum DWI gradient std dev = 0.005162402 at pt 47 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99771 # 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 -1.405559 0.725960 -0.216441 2 6 0 0.273615 1.391483 0.493732 3 6 0 0.274832 -1.391446 0.493457 4 6 0 -1.405175 -0.726936 -0.215901 5 1 0 -2.079304 1.219051 0.506256 6 1 0 -1.378882 1.219095 -1.203492 7 1 0 -2.078255 -1.219783 0.507580 8 1 0 -1.378828 -1.220823 -1.202584 9 1 0 0.229041 -2.484912 0.361227 10 1 0 0.227072 2.484970 0.361928 11 6 0 1.236169 -0.678630 -0.293785 12 1 0 1.853574 -1.237064 -1.013418 13 6 0 1.235639 0.679665 -0.293575 14 1 0 1.852659 1.238808 -1.012986 15 1 0 0.128464 1.070528 1.541361 16 1 0 0.129720 -1.071008 1.541249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.940848 0.000000 3 C 2.794830 2.782929 0.000000 4 C 1.452896 2.794569 1.940924 0.000000 5 H 1.104247 2.359262 3.515226 2.182391 0.000000 6 H 1.103705 2.375086 3.525526 2.182445 1.847655 7 H 2.182348 3.514284 2.359382 1.104246 2.438835 8 H 2.182466 3.525933 2.374923 1.103704 3.060031 9 H 3.649016 3.878915 1.102384 2.468647 4.366787 10 H 2.468625 1.102384 3.878940 3.648898 2.634910 11 C 2.992922 2.414967 1.432489 2.642934 3.903027 12 H 3.887233 3.417167 2.187906 3.393480 4.879491 13 C 2.642730 1.432491 2.414968 2.993068 3.452465 14 H 3.393153 2.187897 3.417184 3.887541 4.215308 15 H 2.358352 1.105264 2.679709 2.944639 2.442896 16 H 2.945445 2.679899 1.105263 2.358360 3.345947 6 7 8 9 10 6 H 0.000000 7 H 3.060232 0.000000 8 H 2.439919 1.847663 0.000000 9 H 4.330523 2.635447 2.574620 0.000000 10 H 2.575280 4.365884 4.331226 4.969882 0.000000 11 C 3.356698 3.452599 2.821011 2.169332 3.384760 12 H 4.064187 4.215804 3.237973 2.466958 4.288428 13 C 2.820400 3.902774 3.357617 3.384753 2.169336 14 H 3.237212 4.879434 4.065494 4.288436 2.466950 15 H 3.135026 3.344225 3.879621 3.747531 1.844297 16 H 3.879956 2.442490 3.134770 1.844300 3.747700 11 12 13 14 15 11 C 0.000000 12 H 1.100413 0.000000 13 C 1.358295 2.138660 0.000000 14 H 2.138663 2.475872 1.100412 0.000000 15 H 2.766645 3.850699 2.178440 3.086399 0.000000 16 H 2.178426 3.086353 2.766675 3.850700 2.141536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471230 4.0409945 2.5330343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7713623680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000032 0.000000 0.000144 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857924947833E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050804228 0.019205596 0.021964590 2 6 -0.052946697 -0.016204826 -0.017181459 3 6 -0.052961965 0.016175176 -0.017153079 4 6 0.050812286 -0.019176600 0.021926516 5 1 -0.001798733 -0.001484508 -0.001401083 6 1 -0.001851588 -0.001446860 -0.000095192 7 1 -0.001796058 0.001476932 -0.001400885 8 1 -0.001859394 0.001450089 -0.000099576 9 1 -0.001259283 0.000872937 -0.000842702 10 1 -0.001257947 -0.000873313 -0.000844252 11 6 0.002124478 0.006875714 -0.005606758 12 1 0.002134649 -0.000927732 0.002602531 13 6 0.002132037 -0.006872902 -0.005614479 14 1 0.002133047 0.000927942 0.002601299 15 1 0.002794493 0.001219439 0.000572539 16 1 0.002796449 -0.001217083 0.000571989 ------------------------------------------------------------------- Cartesian Forces: Max 0.052961965 RMS 0.016972339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6390040 trying DSYEV. Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008685 at pt 45 Maximum DWI gradient std dev = 0.003851304 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.24711 # 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 -1.389446 0.731730 -0.209436 2 6 0 0.256973 1.386287 0.488100 3 6 0 0.258185 -1.386259 0.487834 4 6 0 -1.389059 -0.732698 -0.208908 5 1 0 -2.085461 1.213581 0.501512 6 1 0 -1.384984 1.213727 -1.203724 7 1 0 -2.084401 -1.214341 0.502836 8 1 0 -1.384959 -1.215443 -1.202832 9 1 0 0.223957 -2.481555 0.357872 10 1 0 0.221993 2.481611 0.358567 11 6 0 1.236667 -0.676679 -0.295450 12 1 0 1.861655 -1.240669 -1.003491 13 6 0 1.236139 0.677714 -0.295242 14 1 0 1.860735 1.242414 -1.003064 15 1 0 0.138106 1.074796 1.543291 16 1 0 0.139369 -1.075267 1.543176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.904126 0.000000 3 C 2.772499 2.772547 0.000000 4 C 1.464428 2.772244 1.904207 0.000000 5 H 1.105470 2.348830 3.500290 2.185789 0.000000 6 H 1.104966 2.363909 3.510171 2.185920 1.843501 7 H 2.185746 3.499359 2.348934 1.105468 2.427923 8 H 2.185942 3.510583 2.363779 1.104965 3.048877 9 H 3.640069 3.870175 1.103510 2.445723 4.359825 10 H 2.445699 1.103510 3.870199 3.639958 2.636792 11 C 2.981188 2.414453 1.440300 2.627749 3.904454 12 H 3.884654 3.420636 2.194621 3.384751 4.885499 13 C 2.627542 1.440302 2.414454 2.981338 3.457600 14 H 3.384423 2.194612 3.420652 3.884959 4.223392 15 H 2.350140 1.106609 2.680522 2.944396 2.459434 16 H 2.945193 2.680722 1.106608 2.350158 3.357642 6 7 8 9 10 6 H 0.000000 7 H 3.049106 0.000000 8 H 2.429171 1.843509 0.000000 9 H 4.322312 2.637302 2.574382 0.000000 10 H 2.575006 4.358936 4.323016 4.963166 0.000000 11 C 3.357328 3.457721 2.826045 2.170251 3.381138 12 H 4.074901 4.223869 3.252825 2.464784 4.289413 13 C 2.825409 3.904201 3.358261 3.381131 2.170254 14 H 3.252042 4.885435 4.076211 4.289421 2.464776 15 H 3.144073 3.355925 3.886659 3.749695 1.841123 16 H 3.886980 2.459025 3.143849 1.841126 3.749868 11 12 13 14 15 11 C 0.000000 12 H 1.100008 0.000000 13 C 1.354393 2.138476 0.000000 14 H 2.138479 2.483083 1.100007 0.000000 15 H 2.766851 3.849428 2.177970 3.078874 0.000000 16 H 2.177954 3.078822 2.766881 3.849427 2.150064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662064 4.0847309 2.5505423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9509470778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767360257669E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055240096 0.018842617 0.024191080 2 6 -0.056631177 -0.018146230 -0.019853420 3 6 -0.056648399 0.018114650 -0.019823419 4 6 0.055249568 -0.018810972 0.024150169 5 1 -0.001445277 -0.001628128 -0.001343142 6 1 -0.001493027 -0.001596477 0.000141223 7 1 -0.001442774 0.001620534 -0.001343008 8 1 -0.001500789 0.001600321 0.000136735 9 1 -0.001558104 0.001007834 -0.001011255 10 1 -0.001556644 -0.001008387 -0.001012873 11 6 0.001070241 0.005666271 -0.005321317 12 1 0.002286791 -0.001033325 0.002943773 13 6 0.001077212 -0.005664480 -0.005329069 14 1 0.002285086 0.001033515 0.002942458 15 1 0.002532735 0.001196723 0.000266300 16 1 0.002534463 -0.001194467 0.000265767 ------------------------------------------------------------------- Cartesian Forces: Max 0.056648399 RMS 0.018281698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006262 at pt 45 Maximum DWI gradient std dev = 0.002895745 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49652 # 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 -1.373156 0.737002 -0.202266 2 6 0 0.240410 1.380886 0.482077 3 6 0 0.241617 -1.380867 0.481820 4 6 0 -1.372766 -0.737960 -0.201750 5 1 0 -2.089891 1.207994 0.497309 6 1 0 -1.389390 1.208208 -1.203085 7 1 0 -2.088823 -1.208779 0.498633 8 1 0 -1.389391 -1.209910 -1.202210 9 1 0 0.218181 -2.477958 0.354158 10 1 0 0.216223 2.478012 0.354848 11 6 0 1.236820 -0.675188 -0.296915 12 1 0 1.869664 -1.244383 -0.993062 13 6 0 1.236295 0.676224 -0.296710 14 1 0 1.868738 1.246128 -0.992639 15 1 0 0.146134 1.078693 1.543971 16 1 0 0.147402 -1.079157 1.543855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.867219 0.000000 3 C 2.749697 2.761754 0.000000 4 C 1.474962 2.749448 1.867306 0.000000 5 H 1.106774 2.336755 3.484017 2.188536 0.000000 6 H 1.106317 2.350710 3.493193 2.188725 1.839033 7 H 2.188493 3.483097 2.336845 1.106772 2.416774 8 H 2.188748 3.493608 2.350610 1.106315 3.037322 9 H 3.630142 3.861028 1.104743 2.422342 4.351314 10 H 2.422317 1.104743 3.861052 3.630036 2.636551 11 C 2.969043 2.413940 1.447356 2.612075 3.904379 12 H 3.881639 3.423820 2.201009 3.375795 4.890136 13 C 2.611866 1.447358 2.413942 2.969197 3.460745 14 H 3.375466 2.201000 3.423836 3.881940 4.229910 15 H 2.339731 1.108074 2.680805 2.941909 2.472251 16 H 2.942698 2.681014 1.108072 2.339757 3.366273 6 7 8 9 10 6 H 0.000000 7 H 3.037577 0.000000 8 H 2.418118 1.839041 0.000000 9 H 4.312437 2.637036 2.571870 0.000000 10 H 2.572460 4.350441 4.313142 4.955971 0.000000 11 C 3.356383 3.460855 2.828864 2.170599 3.377734 12 H 4.084206 4.230371 3.265940 2.462541 4.290332 13 C 2.828205 3.904127 3.357328 3.377729 2.170602 14 H 3.265138 4.890066 4.085516 4.290340 2.462533 15 H 3.149750 3.364564 3.890636 3.751082 1.837668 16 H 3.890944 2.471839 3.149555 1.837671 3.751257 11 12 13 14 15 11 C 0.000000 12 H 1.099588 0.000000 13 C 1.351412 2.138877 0.000000 14 H 2.138880 2.490511 1.099588 0.000000 15 H 2.766687 3.847567 2.176818 3.070797 0.000000 16 H 2.176800 3.070739 2.766718 3.847565 2.157850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873137 4.1312091 2.5688351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1551937479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671394354446E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058418419 0.018040547 0.025875163 2 6 -0.058995575 -0.019647483 -0.022119249 3 6 -0.059014799 0.019614932 -0.022088496 4 6 0.058429220 -0.018007225 0.025832398 5 1 -0.001021197 -0.001721202 -0.001223284 6 1 -0.001071278 -0.001701987 0.000374223 7 1 -0.001019007 0.001713768 -0.001223373 8 1 -0.001078655 0.001706354 0.000369712 9 1 -0.001831081 0.001117232 -0.001164817 10 1 -0.001829550 -0.001117948 -0.001166525 11 6 -0.000032748 0.004544727 -0.004904294 12 1 0.002363129 -0.001111091 0.003226985 13 6 -0.000026313 -0.004543992 -0.004912074 14 1 0.002361397 0.001111231 0.003225618 15 1 0.002173306 0.001135165 -0.000050744 16 1 0.002174730 -0.001133030 -0.000051244 ------------------------------------------------------------------- Cartesian Forces: Max 0.059014799 RMS 0.019198334 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002230927 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74593 # 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 -1.356741 0.741825 -0.194964 2 6 0 0.223956 1.375326 0.475712 3 6 0 0.225158 -1.375316 0.475463 4 6 0 -1.356348 -0.742774 -0.194459 5 1 0 -2.092699 1.202357 0.493693 6 1 0 -1.392223 1.202586 -1.201702 7 1 0 -2.091624 -1.203165 0.495016 8 1 0 -1.392247 -1.204274 -1.200841 9 1 0 0.211783 -2.474173 0.350106 10 1 0 0.209829 2.474225 0.350790 11 6 0 1.236667 -0.674047 -0.298201 12 1 0 1.877532 -1.248177 -0.982170 13 6 0 1.236142 0.675082 -0.297998 14 1 0 1.876600 1.249923 -0.981752 15 1 0 0.152615 1.082225 1.543561 16 1 0 0.153887 -1.082683 1.543443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.830227 0.000000 3 C 2.726566 2.750643 0.000000 4 C 1.484600 2.726323 1.830318 0.000000 5 H 1.108139 2.323172 3.466582 2.190731 0.000000 6 H 1.107737 2.335720 3.474821 2.190947 1.834401 7 H 2.190688 3.465675 2.323251 1.108137 2.405523 8 H 2.190971 3.475238 2.335647 1.107734 3.025550 9 H 3.619394 3.851567 1.106065 2.398609 4.341443 10 H 2.398582 1.106066 3.851589 3.619294 2.634332 11 C 2.956537 2.413390 1.453783 2.595999 3.902904 12 H 3.878186 3.426734 2.207080 3.366586 4.893467 13 C 2.595788 1.453785 2.413393 2.956694 3.462077 14 H 3.366258 2.207071 3.426750 3.878482 4.234918 15 H 2.327336 1.109639 2.680598 2.937398 2.481549 16 H 2.938177 2.680815 1.109638 2.327370 3.372021 6 7 8 9 10 6 H 0.000000 7 H 3.025831 0.000000 8 H 2.406860 1.834410 0.000000 9 H 4.301105 2.634794 2.567293 0.000000 10 H 2.567852 4.340586 4.301808 4.948398 0.000000 11 C 3.353972 3.462178 2.829679 2.170517 3.374492 12 H 4.092155 4.235363 3.277377 2.460233 4.291187 13 C 2.829001 3.902655 3.354927 3.374487 2.170520 14 H 3.276557 4.893392 4.093463 4.291195 2.460225 15 H 3.152376 3.370321 3.891840 3.751774 1.834022 16 H 3.892137 2.481135 3.152207 1.834026 3.751952 11 12 13 14 15 11 C 0.000000 12 H 1.099158 0.000000 13 C 1.349129 2.139720 0.000000 14 H 2.139723 2.498100 1.099158 0.000000 15 H 2.766179 3.845183 2.175117 3.062263 0.000000 16 H 2.175098 3.062199 2.766211 3.845179 2.164908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102671 4.1802055 2.5878230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3819453171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571819098766E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.61D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060436862 0.016987051 0.027039337 2 6 -0.060210632 -0.020687397 -0.023921435 3 6 -0.060232124 0.020654837 -0.023890834 4 6 0.060449265 -0.016953062 0.026995796 5 1 -0.000580985 -0.001772686 -0.001064944 6 1 -0.000641796 -0.001772389 0.000583188 7 1 -0.000579165 0.001765525 -0.001065354 8 1 -0.000648562 0.001777159 0.000578719 9 1 -0.002065539 0.001197786 -0.001300456 10 1 -0.002063975 -0.001198631 -0.001302257 11 6 -0.001089387 0.003597155 -0.004432344 12 1 0.002381269 -0.001165622 0.003459283 13 6 -0.001083335 -0.003597431 -0.004440152 14 1 0.002379563 0.001165691 0.003457885 15 1 0.001773727 0.001054850 -0.000347983 16 1 0.001774813 -0.001052837 -0.000348447 ------------------------------------------------------------------- Cartesian Forces: Max 0.060449265 RMS 0.019758726 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 = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777363 at pt 47 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99536 # 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 -1.340244 0.746250 -0.187553 2 6 0 0.207630 1.369652 0.469048 3 6 0 0.208826 -1.369651 0.468807 4 6 0 -1.339847 -0.747190 -0.187061 5 1 0 -2.094036 1.196701 0.490671 6 1 0 -1.393654 1.196878 -1.199696 7 1 0 -2.092956 -1.197532 0.491992 8 1 0 -1.393698 -1.198550 -1.198851 9 1 0 0.204822 -2.470245 0.345725 10 1 0 0.202874 2.470293 0.346403 11 6 0 1.236240 -0.673163 -0.299331 12 1 0 1.885238 -1.252045 -0.970810 13 6 0 1.235718 0.674199 -0.299130 14 1 0 1.884301 1.253790 -0.970396 15 1 0 0.157678 1.085433 1.542217 16 1 0 0.158953 -1.085884 1.542098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.793229 0.000000 3 C 2.703232 2.739303 0.000000 4 C 1.493440 2.702996 1.793323 0.000000 5 H 1.109549 2.308257 3.448161 2.192450 0.000000 6 H 1.109212 2.319196 3.455274 2.192653 1.829720 7 H 2.192407 3.447268 2.308324 1.109547 2.394234 8 H 2.192676 3.455692 2.319147 1.109209 3.013667 9 H 3.607971 3.841878 1.107462 2.374612 4.330387 10 H 2.374583 1.107463 3.841899 3.607876 2.630332 11 C 2.943722 2.412787 1.459696 2.579595 3.900159 12 H 3.874327 3.429410 2.212846 3.357129 4.895601 13 C 2.579383 1.459697 2.412790 2.943882 3.461800 14 H 3.356803 2.212837 3.429427 3.874618 4.238531 15 H 2.313206 1.111291 2.679974 2.931125 2.487639 16 H 2.931894 2.680199 1.111289 2.313246 3.375153 6 7 8 9 10 6 H 0.000000 7 H 3.013973 0.000000 8 H 2.395429 1.829730 0.000000 9 H 4.288501 2.630774 2.560896 0.000000 10 H 2.561427 4.329546 4.289203 4.940538 0.000000 11 C 3.350233 3.461893 2.828736 2.170120 3.371370 12 H 4.098871 4.238961 3.287292 2.457860 4.291993 13 C 2.828040 3.899913 3.351196 3.371366 2.170123 14 H 3.286458 4.895522 4.100176 4.292000 2.457852 15 H 3.152323 3.373463 3.890604 3.751888 1.830260 16 H 3.890891 2.487223 3.152177 1.830264 3.752068 11 12 13 14 15 11 C 0.000000 12 H 1.098720 0.000000 13 C 1.347362 2.140898 0.000000 14 H 2.140902 2.505835 1.098720 0.000000 15 H 2.765368 3.842340 2.172980 3.053326 0.000000 16 H 2.172958 3.053257 2.765400 3.842334 2.171318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348743 4.2314819 2.6074032 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6289135506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470392722962E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.22D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061219231 0.015731334 0.027641829 2 6 -0.060241228 -0.021206759 -0.025175510 3 6 -0.060265402 0.021175279 -0.025146075 4 6 0.061233719 -0.015697840 0.027598702 5 1 -0.000160152 -0.001789216 -0.000884439 6 1 -0.000239799 -0.001813865 0.000756292 7 1 -0.000158698 0.001782394 -0.000885223 8 1 -0.000245808 0.001818906 0.000751923 9 1 -0.002253024 0.001245757 -0.001416684 10 1 -0.002251451 -0.001246682 -0.001418567 11 6 -0.002046742 0.002826638 -0.003942539 12 1 0.002354079 -0.001199786 0.003644173 13 6 -0.002040880 -0.002827831 -0.003950356 14 1 0.002352442 0.001199767 0.003642755 15 1 0.001371487 0.000969480 -0.000607919 16 1 0.001372226 -0.000967577 -0.000608360 ------------------------------------------------------------------- Cartesian Forces: Max 0.061233719 RMS 0.019936193 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 = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001481695 at pt 47 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.24479 # 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 -1.323698 0.750314 -0.180054 2 6 0 0.191450 1.363907 0.462121 3 6 0 0.192638 -1.363914 0.461888 4 6 0 -1.323298 -0.751245 -0.179573 5 1 0 -2.094064 1.191027 0.488232 6 1 0 -1.393863 1.191065 -1.197178 7 1 0 -2.092979 -1.191880 0.489550 8 1 0 -1.393926 -1.192721 -1.196346 9 1 0 0.197335 -2.466212 0.340998 10 1 0 0.195392 2.466258 0.341669 11 6 0 1.235570 -0.672470 -0.300328 12 1 0 1.892808 -1.255998 -0.958921 13 6 0 1.235050 0.673505 -0.300129 14 1 0 1.891865 1.257743 -0.958511 15 1 0 0.161480 1.088382 1.540079 16 1 0 0.162757 -1.088828 1.539959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.756291 0.000000 3 C 2.679800 2.727821 0.000000 4 C 1.501559 2.679570 1.756388 0.000000 5 H 1.110990 2.292192 3.428911 2.193733 0.000000 6 H 1.110731 2.301383 3.434735 2.193870 1.825071 7 H 2.193691 3.428033 2.292250 1.110988 2.382908 8 H 2.193893 3.435153 2.301355 1.110728 3.001708 9 H 3.595981 3.832039 1.108918 2.350411 4.318286 10 H 2.350382 1.108919 3.832059 3.595891 2.624748 11 C 2.930638 2.412125 1.465188 2.562927 3.896270 12 H 3.870120 3.431892 2.218315 3.347461 4.896665 13 C 2.562715 1.465190 2.412129 2.930799 3.460107 14 H 3.347138 2.218306 3.431908 3.870407 4.240891 15 H 2.297587 1.113016 2.679034 2.923354 2.490864 16 H 2.924113 2.679265 1.113014 2.297632 3.375961 6 7 8 9 10 6 H 0.000000 7 H 3.002039 0.000000 8 H 2.383786 1.825081 0.000000 9 H 4.274760 2.625173 2.552904 0.000000 10 H 2.553409 4.317462 4.275459 4.932471 0.000000 11 C 3.345299 3.460193 2.826262 2.169503 3.368345 12 H 4.104520 4.241306 3.295905 2.455410 4.292778 13 C 2.825552 3.896027 3.346269 3.368341 2.169506 14 H 3.295060 4.896582 4.105821 4.292785 2.455402 15 H 3.149954 3.374284 3.887254 3.751563 1.826438 16 H 3.887530 2.490447 3.149828 1.826442 3.751746 11 12 13 14 15 11 C 0.000000 12 H 1.098276 0.000000 13 C 1.345975 2.142343 0.000000 14 H 2.142347 2.513741 1.098275 0.000000 15 H 2.764302 3.839090 2.170493 3.043989 0.000000 16 H 2.170469 3.043915 2.764335 3.839083 2.177210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609654 4.2848242 2.6274759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8940880263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000151 0.000000 0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369124227436E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060560259 0.014239156 0.027592430 2 6 -0.058909972 -0.021109592 -0.025769971 3 6 -0.058937236 0.021080466 -0.025742835 4 6 0.060577342 -0.014207514 0.027551009 5 1 0.000217152 -0.001773875 -0.000691996 6 1 0.000112442 -0.001828711 0.000885595 7 1 0.000218281 0.001767424 -0.000693170 8 1 0.000107287 0.001833878 0.000881387 9 1 -0.002386739 0.001255952 -0.001512533 10 1 -0.002385173 -0.001256893 -0.001514476 11 6 -0.002870384 0.002206287 -0.003449793 12 1 0.002290338 -0.001214165 0.003781229 13 6 -0.002864523 -0.002208270 -0.003457575 14 1 0.002288807 0.001214046 0.003779795 15 1 0.000990862 0.000888197 -0.000819326 16 1 0.000991257 -0.000886386 -0.000819770 ------------------------------------------------------------------- Cartesian Forces: Max 0.060577342 RMS 0.019660991 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= -0.0004751640 Current lowest Hessian eigenvalue = 0.0020902509 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006289 at pt 19 Maximum DWI gradient std dev = 0.001315522 at pt 71 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49423 # 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 -1.307134 0.754031 -0.172476 2 6 0 0.175431 1.358135 0.454955 3 6 0 0.176612 -1.358150 0.454729 4 6 0 -1.306728 -0.754953 -0.172006 5 1 0 -2.092929 1.185304 0.486365 6 1 0 -1.393014 1.185094 -1.194232 7 1 0 -2.091840 -1.186177 0.487678 8 1 0 -1.393092 -1.186733 -1.193415 9 1 0 0.189312 -2.462112 0.335868 10 1 0 0.187374 2.462155 0.336533 11 6 0 1.234675 -0.671916 -0.301213 12 1 0 1.900316 -1.260069 -0.946361 13 6 0 1.234156 0.672951 -0.301016 14 1 0 1.899369 1.261814 -0.945956 15 1 0 0.164182 1.091160 1.537256 16 1 0 0.165459 -1.091600 1.537135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.719480 0.000000 3 C 2.656350 2.716285 0.000000 4 C 1.508985 2.656129 1.719576 0.000000 5 H 1.112448 2.275152 3.408955 2.194575 0.000000 6 H 1.112284 2.282495 3.413339 2.194578 1.820518 7 H 2.194532 3.408095 2.275200 1.112447 2.371481 8 H 2.194600 3.413758 2.282484 1.112280 2.989647 9 H 3.583482 3.822128 1.110415 2.326040 4.305220 10 H 2.326011 1.110417 3.822147 3.583397 2.617743 11 C 2.917309 2.411410 1.470327 2.546040 3.891336 12 H 3.865648 3.434226 2.223472 3.337649 4.896791 13 C 2.545830 1.470329 2.411414 2.917473 3.457162 14 H 3.337331 2.223463 3.434242 3.865929 4.242150 15 H 2.280704 1.114800 2.677898 2.914325 2.491542 16 H 2.915073 2.678136 1.114799 2.280752 3.374718 6 7 8 9 10 6 H 0.000000 7 H 2.990000 0.000000 8 H 2.371826 1.820528 0.000000 9 H 4.259938 2.618150 2.543482 0.000000 10 H 2.543964 4.304414 4.260633 4.924267 0.000000 11 C 3.339270 3.457241 2.822450 2.168745 3.365406 12 H 4.109293 4.242551 3.303476 2.452866 4.293593 13 C 2.821728 3.891098 3.340245 3.365403 2.168749 14 H 3.302622 4.896705 4.110586 4.293599 2.452860 15 H 3.145586 3.373056 3.882069 3.750961 1.822608 16 H 3.882337 2.491125 3.145478 1.822612 3.751146 11 12 13 14 15 11 C 0.000000 12 H 1.097825 0.000000 13 C 1.344867 2.144017 0.000000 14 H 2.144021 2.521884 1.097824 0.000000 15 H 2.763035 3.835466 2.167715 3.034196 0.000000 16 H 2.167690 3.034116 2.763069 3.835459 2.182760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884141 4.3400639 2.6479516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1759502946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000173 0.000000 0.000251 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270455259268E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058166008 0.012432714 0.026767412 2 6 -0.055949724 -0.020269415 -0.025571099 3 6 -0.055980245 0.020244069 -0.025547467 4 6 0.058185967 -0.012404447 0.026729043 5 1 0.000532281 -0.001725751 -0.000493506 6 1 0.000399428 -0.001815007 0.000964149 7 1 0.000533158 0.001719683 -0.000495055 8 1 0.000395190 0.001820137 0.000960171 9 1 -0.002459145 0.001221263 -0.001586743 10 1 -0.002457596 -0.001222148 -0.001588713 11 6 -0.003529067 0.001703352 -0.002956800 12 1 0.002195484 -0.001206563 0.003865552 13 6 -0.003523019 -0.001705964 -0.002964473 14 1 0.002194098 0.001206331 0.003864104 15 1 0.000648560 0.000817527 -0.000973048 16 1 0.000648622 -0.000815782 -0.000973528 ------------------------------------------------------------------- Cartesian Forces: Max 0.058185967 RMS 0.018836043 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 = 0.000007479 at pt 19 Maximum DWI gradient std dev = 0.001271766 at pt 71 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74367 # 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 -1.290580 0.757385 -0.164818 2 6 0 0.159602 1.352391 0.447553 3 6 0 0.160774 -1.352412 0.447333 4 6 0 -1.290168 -0.758300 -0.164359 5 1 0 -2.090745 1.179470 0.485080 6 1 0 -1.391242 1.178873 -1.190926 7 1 0 -2.089653 -1.180363 0.486387 8 1 0 -1.391334 -1.180494 -1.190122 9 1 0 0.180683 -2.457981 0.330215 10 1 0 0.178750 2.458021 0.330873 11 6 0 1.233560 -0.671465 -0.302003 12 1 0 1.907899 -1.264318 -0.932878 13 6 0 1.233043 0.672499 -0.301808 14 1 0 1.906947 1.266062 -0.932479 15 1 0 0.165930 1.093887 1.533827 16 1 0 0.167207 -1.094320 1.533703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.682873 0.000000 3 C 2.632945 2.704803 0.000000 4 C 1.515685 2.632733 1.682964 0.000000 5 H 1.113906 2.257293 3.388390 2.194913 0.000000 6 H 1.113859 2.262707 3.391172 2.194696 1.816123 7 H 2.194870 3.387550 2.257332 1.113905 2.359833 8 H 2.194716 3.391591 2.262709 1.113855 2.977400 9 H 3.570470 3.812236 1.111934 2.301505 4.291202 10 H 2.301479 1.111935 3.812254 3.570391 2.609422 11 C 2.903742 2.410646 1.475149 2.528971 3.885417 12 H 3.861020 3.436466 2.228271 3.327809 4.896107 13 C 2.528764 1.475151 2.410651 2.903906 3.453082 14 H 3.327497 2.228262 3.436482 3.861295 4.242466 15 H 2.262753 1.116627 2.676728 2.904247 2.489935 16 H 2.904984 2.676971 1.116625 2.262801 3.371658 6 7 8 9 10 6 H 0.000000 7 H 2.977776 0.000000 8 H 2.359367 1.816132 0.000000 9 H 4.243999 2.609813 2.532713 0.000000 10 H 2.533174 4.290416 4.244689 4.916002 0.000000 11 C 3.332195 3.453155 2.817434 2.167922 3.362564 12 H 4.113406 4.242852 3.310308 2.450206 4.294512 13 C 2.816704 3.885184 3.333173 3.362562 2.167927 14 H 3.309449 4.896018 4.114691 4.294518 2.450201 15 H 3.139473 3.370014 3.875278 3.750289 1.818825 16 H 3.875536 2.489516 3.139379 1.818828 3.750475 11 12 13 14 15 11 C 0.000000 12 H 1.097366 0.000000 13 C 1.343965 2.145913 0.000000 14 H 2.145918 2.530381 1.097365 0.000000 15 H 2.761625 3.831478 2.164683 3.023813 0.000000 16 H 2.164655 3.023728 2.761658 3.831469 2.188207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171449 4.3970862 2.6687483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4735371672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177362781203E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053691686 0.010222673 0.025024227 2 6 -0.051050367 -0.018539325 -0.024431656 3 6 -0.051083724 0.018519228 -0.024412690 4 6 0.053714236 -0.010199370 0.024990198 5 1 0.000767941 -0.001639675 -0.000292504 6 1 0.000607506 -0.001766294 0.000984610 7 1 0.000768653 0.001633992 -0.000294381 8 1 0.000604220 0.001771200 0.000980938 9 1 -0.002459581 0.001132593 -0.001636948 10 1 -0.002458065 -0.001133347 -0.001638905 11 6 -0.003983799 0.001287840 -0.002458498 12 1 0.002072042 -0.001171220 0.003886473 13 6 -0.003977440 -0.001290878 -0.002465969 14 1 0.002070856 0.001170869 0.003885019 15 1 0.000358045 0.000763160 -0.001059681 16 1 0.000357790 -0.000761446 -0.001060232 ------------------------------------------------------------------- Cartesian Forces: Max 0.053714236 RMS 0.017350850 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 = 0.000008789 at pt 19 Maximum DWI gradient std dev = 0.001371129 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.99312 # 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 -1.274079 0.760311 -0.157069 2 6 0 0.144012 1.346751 0.439894 3 6 0 0.145172 -1.346778 0.439680 4 6 0 -1.273660 -0.761219 -0.156620 5 1 0 -2.087589 1.173429 0.484432 6 1 0 -1.388650 1.172257 -1.187305 7 1 0 -2.086494 -1.174343 0.485731 8 1 0 -1.388752 -1.173861 -1.186515 9 1 0 0.171290 -2.453871 0.323811 10 1 0 0.169363 2.453909 0.324461 11 6 0 1.232216 -0.671091 -0.302711 12 1 0 1.915789 -1.268835 -0.918033 13 6 0 1.231701 0.672123 -0.302519 14 1 0 1.914832 1.270577 -0.917639 15 1 0 0.166862 1.096741 1.529829 16 1 0 0.168137 -1.097168 1.529703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.646591 0.000000 3 C 2.609637 2.693530 0.000000 4 C 1.521529 2.609437 1.646675 0.000000 5 H 1.115342 2.238765 3.367294 2.194605 0.000000 6 H 1.115443 2.242160 3.368268 2.194052 1.811966 7 H 2.194561 3.366479 2.238792 1.115342 2.347773 8 H 2.194067 3.368689 2.242172 1.115439 2.964829 9 H 3.556867 3.802493 1.113447 2.276789 4.276172 10 H 2.276768 1.113447 3.802510 3.556796 2.599817 11 C 2.889920 2.409842 1.479649 2.511748 3.878524 12 H 3.856392 3.438670 2.232609 3.318133 4.894752 13 C 2.511547 1.479651 2.409848 2.890084 3.447939 14 H 3.317830 2.232600 3.438686 3.856660 4.242006 15 H 2.243907 1.118474 2.675758 2.893307 2.486219 16 H 2.894031 2.676006 1.118473 2.243953 3.366973 6 7 8 9 10 6 H 0.000000 7 H 2.965227 0.000000 8 H 2.346119 1.811975 0.000000 9 H 4.226783 2.600192 2.520564 0.000000 10 H 2.521006 4.275408 4.227468 4.907780 0.000000 11 C 3.324060 3.448005 2.811292 2.167118 3.359854 12 H 4.117129 4.242376 3.316790 2.447399 4.295650 13 C 2.810555 3.878298 3.325039 3.359852 2.167123 14 H 3.315928 4.894660 4.118403 4.295655 2.447396 15 H 3.131795 3.365350 3.867053 3.749847 1.815164 16 H 3.867301 2.485799 3.131713 1.815167 3.750034 11 12 13 14 15 11 C 0.000000 12 H 1.096901 0.000000 13 C 1.343214 2.148058 0.000000 14 H 2.148063 2.539412 1.096900 0.000000 15 H 2.760147 3.827104 2.161407 3.012593 0.000000 16 H 2.161376 3.012502 2.760181 3.827094 2.193910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471333 4.4558271 2.6897757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7863695082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.933828818441E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046783545 0.007543576 0.022218472 2 6 -0.043910623 -0.015767064 -0.022204191 3 6 -0.043945352 0.015753509 -0.022190780 4 6 0.046807432 -0.007526690 0.022189842 5 1 0.000905187 -0.001505514 -0.000092328 6 1 0.000720603 -0.001670575 0.000939021 7 1 0.000905817 0.001500225 -0.000094456 8 1 0.000718288 0.001675038 0.000935735 9 1 -0.002371256 0.000979285 -0.001658592 10 1 -0.002369802 -0.000979838 -0.001660482 11 6 -0.004176681 0.000933962 -0.001942667 12 1 0.001919196 -0.001097026 0.003824691 13 6 -0.004169919 -0.000937158 -0.001949751 14 1 0.001918266 0.001096552 0.003823235 15 1 0.000132922 0.000731660 -0.001068551 16 1 0.000132376 -0.000729942 -0.001069197 ------------------------------------------------------------------- Cartesian Forces: Max 0.046807432 RMS 0.015097323 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.001681551 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24255 # 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 -1.257714 0.762659 -0.149195 2 6 0 0.128763 1.341361 0.431910 3 6 0 0.129910 -1.341392 0.431700 4 6 0 -1.257285 -0.763561 -0.148756 5 1 0 -2.083487 1.167036 0.484571 6 1 0 -1.385323 1.165012 -1.183394 7 1 0 -2.082388 -1.167974 0.485860 8 1 0 -1.385434 -1.166598 -1.182618 9 1 0 0.160830 -2.449882 0.316204 10 1 0 0.158909 2.449917 0.316846 11 6 0 1.230610 -0.670773 -0.303340 12 1 0 1.924407 -1.273755 -0.901027 13 6 0 1.230098 0.671805 -0.303151 14 1 0 1.923447 1.275496 -0.900640 15 1 0 0.167113 1.100053 1.525254 16 1 0 0.168385 -1.100472 1.525125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610869 0.000000 3 C 2.586497 2.682753 0.000000 4 C 1.526220 2.586311 1.610940 0.000000 5 H 1.116728 2.219732 3.345763 2.193381 0.000000 6 H 1.117022 2.220983 3.344626 2.192320 1.808187 7 H 2.193337 3.344976 2.219746 1.116729 2.335011 8 H 2.192329 3.345049 2.221000 1.117019 2.951719 9 H 3.542497 3.793144 1.114920 2.251869 4.259977 10 H 2.251857 1.114919 3.793159 3.542434 2.588871 11 C 2.875804 2.409013 1.483764 2.494420 3.870605 12 H 3.852030 3.440915 2.236282 3.308984 4.892909 13 C 2.494226 1.483765 2.409020 2.875967 3.441744 14 H 3.308694 2.236273 3.440931 3.852290 4.241001 15 H 2.224353 1.120312 2.675424 2.881714 2.480465 16 H 2.882423 2.675675 1.120312 2.224392 3.360844 6 7 8 9 10 6 H 0.000000 7 H 2.952141 0.000000 8 H 2.331610 1.808194 0.000000 9 H 4.207950 2.589228 2.506834 0.000000 10 H 2.507260 4.259239 4.208630 4.899800 0.000000 11 C 3.314772 3.441803 2.804043 2.166447 3.357363 12 H 4.120878 4.241351 3.323526 2.444408 4.297201 13 C 2.803303 3.870386 3.315749 3.357359 2.166454 14 H 3.322667 4.892816 4.122139 4.297204 2.444408 15 H 3.122667 3.359247 3.857548 3.750184 1.811753 16 H 3.857784 2.480042 3.122594 1.811755 3.750372 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 C 1.342578 2.150518 0.000000 14 H 2.150524 2.549251 1.096435 0.000000 15 H 2.758733 3.822288 2.157868 3.000075 0.000000 16 H 2.157834 2.999976 2.758766 3.822276 2.200525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783810 4.5162356 2.7108793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1140363538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.225328441508E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037144384 0.004413995 0.018230940 2 6 -0.034320369 -0.011823346 -0.018765334 3 6 -0.034353463 0.011817102 -0.018757804 4 6 0.037166924 -0.004404542 0.018208303 5 1 0.000921053 -0.001306356 0.000100786 6 1 0.000715435 -0.001507567 0.000820070 7 1 0.000921662 0.001301505 0.000098527 8 1 0.000714076 0.001511320 0.000817250 9 1 -0.002166078 0.000750605 -0.001642913 10 1 -0.002164749 -0.000750906 -0.001644681 11 6 -0.004012385 0.000618344 -0.001385903 12 1 0.001730174 -0.000963244 0.003645597 13 6 -0.004005294 -0.000621332 -0.001392357 14 1 0.001729571 0.000962663 0.003644162 15 1 -0.000010078 0.000732451 -0.000987952 16 1 -0.000010865 -0.000730692 -0.000988690 ------------------------------------------------------------------- Cartesian Forces: Max 0.037166924 RMS 0.011996097 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 = 0.000011089 at pt 19 Maximum DWI gradient std dev = 0.002405262 at pt 36 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49196 # 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 -1.241713 0.764105 -0.141125 2 6 0 0.114105 1.336557 0.423420 3 6 0 0.115236 -1.336589 0.423213 4 6 0 -1.241273 -0.765005 -0.140696 5 1 0 -2.078408 1.160068 0.485880 6 1 0 -1.381420 1.156723 -1.179183 7 1 0 -2.077306 -1.161033 0.487156 8 1 0 -1.381537 -1.158289 -1.178423 9 1 0 0.148724 -2.446257 0.306372 10 1 0 0.146811 2.446291 0.307004 11 6 0 1.228688 -0.670502 -0.303857 12 1 0 1.934660 -1.279279 -0.880232 13 6 0 1.228179 0.671532 -0.303671 14 1 0 1.933697 1.281016 -0.879853 15 1 0 0.166888 1.104591 1.520008 16 1 0 0.168156 -1.104999 1.519874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576279 0.000000 3 C 2.563728 2.673146 0.000000 4 C 1.529110 2.563560 1.576331 0.000000 5 H 1.118025 2.200491 3.324048 2.190730 0.000000 6 H 1.118585 2.199380 3.320279 2.188866 1.805059 7 H 2.190687 3.323297 2.200488 1.118028 2.321102 8 H 2.188867 3.320708 2.199399 1.118581 2.937739 9 H 3.527037 3.784782 1.116305 2.226784 4.242395 10 H 2.226784 1.116303 3.784796 3.526986 2.576424 11 C 2.861373 2.408218 1.487305 2.477147 3.861548 12 H 3.848512 3.443331 2.238874 3.301204 4.890950 13 C 2.476965 1.487306 2.408225 2.861537 3.434468 14 H 3.300931 2.238866 3.443346 3.848765 4.239910 15 H 2.204416 1.122096 2.676749 2.869886 2.472621 16 H 2.870574 2.677000 1.122097 2.204445 3.353613 6 7 8 9 10 6 H 0.000000 7 H 2.938186 0.000000 8 H 2.315012 1.805064 0.000000 9 H 4.186846 2.576760 2.491019 0.000000 10 H 2.491430 4.241690 4.187521 4.892548 0.000000 11 C 3.304181 3.434518 2.795724 2.166104 3.355295 12 H 4.125514 4.240236 3.331774 2.441195 4.299513 13 C 2.794985 3.861338 3.305155 3.355291 2.166114 14 H 3.330923 4.890855 4.126757 4.299514 2.441200 15 H 3.112171 3.352050 3.847047 3.752567 1.808851 16 H 3.847269 2.472194 3.112105 1.808850 3.752755 11 12 13 14 15 11 C 0.000000 12 H 1.096000 0.000000 13 C 1.342034 2.153416 0.000000 14 H 2.153423 2.560295 1.095998 0.000000 15 H 2.757690 3.816937 2.153992 2.985309 0.000000 16 H 2.153953 2.985201 2.757721 3.816922 2.209590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107588 4.5780510 2.7316118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4541817206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.309936194424E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024700392 0.001085077 0.013035685 2 6 -0.022363668 -0.006681118 -0.014080874 3 6 -0.022390198 0.006681877 -0.014078536 4 6 0.024717278 -0.001083195 0.013018920 5 1 0.000787103 -0.001014492 0.000271829 6 1 0.000554285 -0.001241794 0.000626088 7 1 0.000787667 0.001010219 0.000269603 8 1 0.000553824 0.001244525 0.000623823 9 1 -0.001793786 0.000441448 -0.001572136 10 1 -0.001792710 -0.000441487 -0.001573720 11 6 -0.003316314 0.000316402 -0.000740722 12 1 0.001481989 -0.000728263 0.003282723 13 6 -0.003309285 -0.000318646 -0.000746151 14 1 0.001481810 0.000727624 0.003281362 15 1 -0.000048734 0.000780168 -0.000808563 16 1 -0.000049652 -0.000778346 -0.000809330 ------------------------------------------------------------------- Cartesian Forces: Max 0.024717278 RMS 0.008065503 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 = 0.000011339 at pt 19 Maximum DWI gradient std dev = 0.004249505 at pt 73 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74122 # 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 -1.227015 0.763912 -0.132717 2 6 0 0.100874 1.333452 0.413906 3 6 0 0.101987 -1.333481 0.413698 4 6 0 -1.226565 -0.764813 -0.132300 5 1 0 -2.072333 1.152280 0.489486 6 1 0 -1.377780 1.146663 -1.174552 7 1 0 -2.071226 -1.153283 0.490741 8 1 0 -1.377897 -1.148209 -1.173813 9 1 0 0.133929 -2.443829 0.291345 10 1 0 0.132025 2.443865 0.291962 11 6 0 1.226451 -0.670278 -0.304038 12 1 0 1.949005 -1.285513 -0.851765 13 6 0 1.225948 0.671307 -0.303855 14 1 0 1.948042 1.287244 -0.851397 15 1 0 0.166807 1.112892 1.513789 16 1 0 0.168065 -1.113282 1.513648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544818 0.000000 3 C 2.542415 2.666933 0.000000 4 C 1.528725 2.542273 1.544846 0.000000 5 H 1.119165 2.182056 3.303396 2.185678 0.000000 6 H 1.120111 2.178189 3.295962 2.182406 1.803181 7 H 2.185641 3.302692 2.182032 1.119169 2.305563 8 H 2.182396 3.296401 2.178205 1.120109 2.922509 9 H 3.510214 3.779414 1.117526 2.202162 4.223607 10 H 2.202177 1.117523 3.779426 3.510182 2.562499 11 C 2.847059 2.407758 1.489765 2.460837 3.851412 12 H 3.847633 3.446228 2.239458 3.297424 4.890088 13 C 2.460669 1.489767 2.407768 2.847225 3.426278 14 H 3.297175 2.239454 3.446242 3.847879 4.240236 15 H 2.185294 1.123716 2.683122 2.859523 2.462620 16 H 2.860179 2.683367 1.123718 2.185308 3.346799 6 7 8 9 10 6 H 0.000000 7 H 2.922981 0.000000 8 H 2.294873 1.803183 0.000000 9 H 4.162422 2.562807 2.472031 0.000000 10 H 2.472429 4.222949 4.163095 4.887694 0.000000 11 C 3.292581 3.426315 2.787033 2.166464 3.354232 12 H 4.133663 4.240526 3.345272 2.437806 4.303230 13 C 2.786301 3.851216 3.293550 3.354227 2.166478 14 H 3.344440 4.889992 4.134883 4.303228 2.437819 15 H 3.100656 3.345290 3.836912 3.761079 1.807086 16 H 3.837110 2.462187 3.100591 1.807082 3.761264 11 12 13 14 15 11 C 0.000000 12 H 1.095721 0.000000 13 C 1.341585 2.156887 0.000000 14 H 2.156894 2.572758 1.095719 0.000000 15 H 2.758086 3.811092 2.149560 2.966024 0.000000 16 H 2.149515 2.965904 2.758114 3.811074 2.226175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427647 4.6390895 2.7499001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7887268035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000383 0.000000 0.000669 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639346914360E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010351083 -0.001476970 0.006998614 2 6 -0.009229510 -0.000780292 -0.008499603 3 6 -0.009243374 0.000785637 -0.008500104 4 6 0.010357556 0.001472815 0.006986708 5 1 0.000478481 -0.000590027 0.000384200 6 1 0.000179537 -0.000810408 0.000381607 7 1 0.000478823 0.000586741 0.000382210 8 1 0.000179826 0.000811798 0.000380011 9 1 -0.001163905 0.000083315 -0.001406265 10 1 -0.001163316 -0.000083168 -0.001407612 11 6 -0.001741137 -0.000000826 0.000099656 12 1 0.001090462 -0.000300647 0.002597608 13 6 -0.001735320 0.000000116 0.000095881 14 1 0.001090817 0.000300087 0.002596451 15 1 0.000035395 0.000890568 -0.000544374 16 1 0.000034584 -0.000888740 -0.000544988 ------------------------------------------------------------------- Cartesian Forces: Max 0.010357556 RMS 0.003727709 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 = 0.000009376 at pt 33 Maximum DWI gradient std dev = 0.010572975 at pt 37 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 = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98929 # 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 -1.218952 0.761456 -0.124411 2 6 0 0.092857 1.336420 0.402290 3 6 0 0.093956 -1.336439 0.402082 4 6 0 -1.218497 -0.762368 -0.124012 5 1 0 -2.066570 1.145366 0.498749 6 1 0 -1.380549 1.135919 -1.168945 7 1 0 -2.065458 -1.146422 0.499961 8 1 0 -1.380653 -1.137451 -1.168234 9 1 0 0.118222 -2.445901 0.262630 10 1 0 0.116322 2.445943 0.263220 11 6 0 1.225302 -0.670130 -0.302304 12 1 0 1.972473 -1.289724 -0.811241 13 6 0 1.224807 0.671159 -0.302127 14 1 0 1.971516 1.291449 -0.810889 15 1 0 0.169177 1.134256 1.506078 16 1 0 0.170422 -1.134610 1.505925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526054 0.000000 3 C 2.530235 2.672860 0.000000 4 C 1.523824 2.530130 1.526063 0.000000 5 H 1.119898 2.170008 3.291896 2.178648 0.000000 6 H 1.121333 2.163309 3.279458 2.172933 1.803307 7 H 2.178626 3.291257 2.169967 1.119903 2.291789 8 H 2.172916 3.279912 2.163323 1.121331 2.908706 9 H 3.496422 3.784983 1.118454 2.184169 4.210257 10 H 2.184196 1.118451 3.784997 3.496420 2.551861 11 C 2.838214 2.409383 1.489991 2.452030 3.843714 12 H 3.855421 3.449963 2.236775 3.306460 4.894855 13 C 2.451876 1.489995 2.409395 2.838390 3.420445 14 H 3.306241 2.236780 3.449975 3.855665 4.247662 15 H 2.173563 1.124741 2.707176 2.860073 2.452224 16 H 2.860668 2.707400 1.124745 2.173559 3.349154 6 7 8 9 10 6 H 0.000000 7 H 2.909198 0.000000 8 H 2.273370 1.803307 0.000000 9 H 4.138255 2.552142 2.450722 0.000000 10 H 2.451098 4.209668 4.138926 4.891844 0.000000 11 C 3.286843 3.420466 2.785539 2.167519 3.355527 12 H 4.153848 4.247903 3.375513 2.434788 4.307548 13 C 2.784826 3.843539 3.287801 3.355524 2.167537 14 H 3.374719 4.894764 4.155032 4.307543 2.434813 15 H 3.091505 3.347740 3.835958 3.790288 1.807765 16 H 3.836110 2.451788 3.091436 1.807759 3.790462 11 12 13 14 15 11 C 0.000000 12 H 1.095983 0.000000 13 C 1.341289 2.159459 0.000000 14 H 2.159464 2.581173 1.095981 0.000000 15 H 2.764318 3.807561 2.144393 2.939639 0.000000 16 H 2.144343 2.939508 2.764341 3.807536 2.268866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610688 4.6802660 2.7535397 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9772325737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000545 0.000000 0.000815 Rot= 1.000000 0.000000 0.000451 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789202824370E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394718 -0.000965022 0.002602110 2 6 -0.001011220 0.002914684 -0.004429991 3 6 -0.001013447 -0.002910203 -0.004429572 4 6 0.000394208 0.000959691 0.002593744 5 1 0.000139140 -0.000137513 0.000391333 6 1 -0.000307310 -0.000265087 0.000223734 7 1 0.000139042 0.000135879 0.000389692 8 1 -0.000306588 0.000265332 0.000222817 9 1 -0.000359822 -0.000064274 -0.001101611 10 1 -0.000359788 0.000064286 -0.001102655 11 6 0.000622650 -0.000263798 0.001177394 12 1 0.000407551 0.000294012 0.001508471 13 6 0.000625262 0.000264855 0.001175565 14 1 0.000408302 -0.000294317 0.001507768 15 1 0.000113802 0.000975750 -0.000364361 16 1 0.000113500 -0.000974274 -0.000364438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429991 RMS 0.001356794 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 = 0.000002236 at pt 32 Maximum DWI gradient std dev = 0.033356260 at pt 37 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 = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22791 # 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 -1.220318 0.760275 -0.118068 2 6 0 0.091141 1.345172 0.390079 3 6 0 0.092236 -1.345181 0.389875 4 6 0 -1.219861 -0.761201 -0.117690 5 1 0 -2.063032 1.142950 0.513092 6 1 0 -1.395452 1.131044 -1.162234 7 1 0 -2.061921 -1.144046 0.514247 8 1 0 -1.395526 -1.132572 -1.161551 9 1 0 0.111514 -2.451869 0.225321 10 1 0 0.109611 2.451923 0.225878 11 6 0 1.227819 -0.669977 -0.297029 12 1 0 1.994143 -1.287177 -0.779576 13 6 0 1.227330 0.671009 -0.296857 14 1 0 1.993197 1.288903 -0.779237 15 1 0 0.172277 1.167194 1.497943 16 1 0 0.173517 -1.167508 1.497781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523234 0.000000 3 C 2.532538 2.690354 0.000000 4 C 1.521476 2.532462 1.523238 0.000000 5 H 1.120254 2.167138 3.294109 2.175916 0.000000 6 H 1.121795 2.159974 3.279322 2.168524 1.803475 7 H 2.175904 3.293524 2.167098 1.120259 2.286996 8 H 2.168508 3.279779 2.159991 1.121793 2.903100 9 H 3.494219 3.800669 1.119021 2.179123 4.211198 10 H 2.179148 1.119018 3.800684 3.494239 2.552701 11 C 2.840954 2.413500 1.489056 2.455936 3.843527 12 H 3.868128 3.452358 2.233435 3.323337 4.902772 13 C 2.455791 1.489061 2.413517 2.841139 3.421290 14 H 3.323142 2.233447 3.452373 3.868374 4.259626 15 H 2.171726 1.124998 2.747043 2.875243 2.442770 16 H 2.875777 2.747245 1.125002 2.171713 3.363032 6 7 8 9 10 6 H 0.000000 7 H 2.903585 0.000000 8 H 2.263616 1.803472 0.000000 9 H 4.127169 2.552979 2.436212 0.000000 10 H 2.436554 4.210666 4.127833 4.903793 0.000000 11 C 3.297545 3.421301 2.800595 2.166593 3.357094 12 H 4.181337 4.259827 3.414626 2.431176 4.306190 13 C 2.799909 3.843369 3.298480 3.357094 2.166611 14 H 3.413876 4.902686 4.182482 4.306187 2.431207 15 H 3.087980 3.361715 3.849654 3.836779 1.809035 16 H 3.849765 2.442351 3.087906 1.809028 3.836940 11 12 13 14 15 11 C 0.000000 12 H 1.095920 0.000000 13 C 1.340985 2.157664 0.000000 14 H 2.157670 2.576081 1.095918 0.000000 15 H 2.776921 3.811853 2.140244 2.918238 0.000000 16 H 2.140195 2.918108 2.776939 3.811824 2.334702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545645 4.6840713 2.7367255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134433510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000276 0.000000 0.000303 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874143006399E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681374 -0.000072403 0.001650923 2 6 -0.000283785 0.002620125 -0.003404114 3 6 -0.000284086 -0.002617691 -0.003402964 4 6 -0.000680296 0.000069449 0.001645075 5 1 0.000111303 -0.000047192 0.000345945 6 1 -0.000406651 -0.000083943 0.000221549 7 1 0.000111073 0.000046364 0.000344621 8 1 -0.000405776 0.000084013 0.000220776 9 1 -0.000097817 0.000061497 -0.000858741 10 1 -0.000097754 -0.000061686 -0.000859441 11 6 0.001093268 -0.000126255 0.001667119 12 1 0.000229514 0.000238381 0.000742126 13 6 0.001094069 0.000126952 0.001665636 14 1 0.000229857 -0.000238528 0.000741808 15 1 0.000034197 0.000864799 -0.000360273 16 1 0.000034257 -0.000863881 -0.000360041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404114 RMS 0.001086682 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 = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031929533 at pt 35 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 = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47474 # 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 -1.223056 0.759955 -0.112235 2 6 0 0.090103 1.354262 0.377507 3 6 0 0.091197 -1.354264 0.377308 4 6 0 -1.222593 -0.760889 -0.111877 5 1 0 -2.058963 1.141152 0.529423 6 1 0 -1.414327 1.128581 -1.154576 7 1 0 -2.057853 -1.142278 0.530516 8 1 0 -1.414359 -1.130102 -1.153918 9 1 0 0.108020 -2.457204 0.186380 10 1 0 0.106116 2.457269 0.186909 11 6 0 1.231576 -0.669762 -0.290274 12 1 0 2.011308 -1.283415 -0.755945 13 6 0 1.231089 0.670795 -0.290108 14 1 0 2.010368 1.285142 -0.755618 15 1 0 0.173566 1.202679 1.489250 16 1 0 0.174811 -1.202966 1.489083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522311 0.000000 3 C 2.537091 2.708526 0.000000 4 C 1.520844 2.537032 1.522314 0.000000 5 H 1.120615 2.164943 3.297488 2.174521 0.000000 6 H 1.122028 2.159055 3.282954 2.166583 1.803211 7 H 2.174513 3.296943 2.164908 1.120618 2.283431 8 H 2.166568 3.283402 2.159074 1.122026 2.899612 9 H 3.494431 3.816297 1.119471 2.176459 4.214459 10 H 2.176479 1.119468 3.816314 3.494465 2.556765 11 C 2.846227 2.417760 1.488178 2.462332 3.844341 12 H 3.879540 3.454429 2.230719 3.338559 4.908951 13 C 2.462197 1.488182 2.417780 2.846408 3.423055 14 H 3.338382 2.230733 3.454447 3.879779 4.269838 15 H 2.170555 1.125129 2.789472 2.892830 2.430893 16 H 2.893321 2.789657 1.125134 2.170540 3.377215 6 7 8 9 10 6 H 0.000000 7 H 2.900080 0.000000 8 H 2.258683 1.803206 0.000000 9 H 4.119898 2.557043 2.423888 0.000000 10 H 2.424199 4.213973 4.120545 4.914474 0.000000 11 C 3.313888 3.423056 2.821129 2.164377 3.357482 12 H 4.208515 4.270009 3.452112 2.426574 4.302493 13 C 2.820478 3.844190 3.314784 3.357484 2.164393 14 H 3.451407 4.908862 4.209608 4.302492 2.426605 15 H 3.084917 3.375977 3.866485 3.885423 1.809596 16 H 3.866575 2.430498 3.084838 1.809589 3.885575 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 C 1.340556 2.155152 0.000000 14 H 2.155159 2.568557 1.096083 0.000000 15 H 2.791437 3.820845 2.137141 2.901736 0.000000 16 H 2.137094 2.901611 2.791455 3.820816 2.405644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438368 4.6810120 2.7170502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8074361069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000005 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941122657639E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584349 0.000008695 0.001235087 2 6 -0.000181645 0.002030446 -0.002665941 3 6 -0.000181177 -0.002029073 -0.002664821 4 6 -0.000582589 -0.000009857 0.001230844 5 1 0.000119821 -0.000046163 0.000270862 6 1 -0.000338180 -0.000056965 0.000215530 7 1 0.000119552 0.000045591 0.000269880 8 1 -0.000337347 0.000057054 0.000214779 9 1 -0.000058164 0.000128938 -0.000675295 10 1 -0.000058019 -0.000129115 -0.000675746 11 6 0.000853042 -0.000066993 0.001507774 12 1 0.000185521 0.000134379 0.000469456 13 6 0.000852959 0.000066976 0.001506271 14 1 0.000185642 -0.000134458 0.000469190 15 1 0.000002384 0.000712975 -0.000354047 16 1 0.000002550 -0.000712429 -0.000353823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665941 RMS 0.000860149 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031307040 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72411 # 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 -1.225735 0.759698 -0.106492 2 6 0 0.089135 1.363235 0.364854 3 6 0 0.090232 -1.363233 0.364662 4 6 0 -1.225264 -0.760637 -0.106154 5 1 0 -2.054370 1.139240 0.546085 6 1 0 -1.433610 1.126511 -1.146483 7 1 0 -2.053259 -1.140392 0.547116 8 1 0 -1.433595 -1.128024 -1.145849 9 1 0 0.104916 -2.461624 0.146628 10 1 0 0.103013 2.461697 0.147136 11 6 0 1.235348 -0.669536 -0.283143 12 1 0 2.026785 -1.279789 -0.734130 13 6 0 1.234859 0.670567 -0.282985 14 1 0 2.025845 1.281515 -0.733819 15 1 0 0.174314 1.239455 1.480003 16 1 0 0.175567 -1.239722 1.479832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521614 0.000000 3 C 2.541769 2.726469 0.000000 4 C 1.520335 2.541717 1.521616 0.000000 5 H 1.120958 2.162783 3.300697 2.173101 0.000000 6 H 1.122205 2.158455 3.287016 2.164953 1.802856 7 H 2.173095 3.300185 2.162753 1.120961 2.279633 8 H 2.164939 3.287446 2.158474 1.122203 2.896289 9 H 3.494512 3.831112 1.119919 2.174082 4.217618 10 H 2.174098 1.119916 3.831132 3.494555 2.561710 11 C 2.851463 2.421954 1.487332 2.468650 3.844675 12 H 3.890028 3.456564 2.228126 3.352565 4.913907 13 C 2.468525 1.487336 2.421975 2.851634 3.424330 14 H 3.352403 2.228140 3.456581 3.890252 4.278616 15 H 2.169624 1.125226 2.832850 2.911198 2.418527 16 H 2.911658 2.833026 1.125230 2.169609 3.391750 6 7 8 9 10 6 H 0.000000 7 H 2.896738 0.000000 8 H 2.254535 1.802850 0.000000 9 H 4.112653 2.561985 2.411639 0.000000 10 H 2.411925 4.217173 4.113280 4.923322 0.000000 11 C 3.330837 3.424321 2.842134 2.161981 3.357371 12 H 4.234932 4.278760 3.488090 2.421993 4.298400 13 C 2.841521 3.844524 3.331682 3.357374 2.161996 14 H 3.487428 4.913810 4.235962 4.298401 2.422023 15 H 3.081655 3.390580 3.883995 3.934551 1.809833 16 H 3.884076 2.418159 3.081571 1.809826 3.934698 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 C 1.340103 2.152805 0.000000 14 H 2.152811 2.561305 1.096434 0.000000 15 H 2.806906 3.831530 2.134600 2.886337 0.000000 16 H 2.134556 2.886216 2.806926 3.831503 2.479178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322892 4.6779159 2.6978399 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7001351965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000067 0.000000 -0.000116 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993610637937E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406781 0.000032405 0.000942243 2 6 -0.000125319 0.001565202 -0.002021128 3 6 -0.000124604 -0.001564399 -0.002020250 4 6 -0.000405062 -0.000032693 0.000939141 5 1 0.000109900 -0.000039837 0.000195325 6 1 -0.000250092 -0.000047541 0.000190844 7 1 0.000109617 0.000039420 0.000194637 8 1 -0.000249421 0.000047621 0.000190148 9 1 -0.000041459 0.000176197 -0.000509708 10 1 -0.000041280 -0.000176344 -0.000509999 11 6 0.000598936 -0.000069298 0.001200352 12 1 0.000119266 0.000100012 0.000351417 13 6 0.000598448 0.000068977 0.001198920 14 1 0.000119317 -0.000100059 0.000351133 15 1 -0.000005815 0.000571313 -0.000346629 16 1 -0.000005651 -0.000570976 -0.000346447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021128 RMS 0.000659537 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041460541 at pt 48 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97357 # 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 -1.228156 0.759465 -0.100756 2 6 0 0.088200 1.372166 0.352228 3 6 0 0.089299 -1.372160 0.352042 4 6 0 -1.227675 -0.760407 -0.100436 5 1 0 -2.049490 1.137355 0.562461 6 1 0 -1.452376 1.124446 -1.138184 7 1 0 -2.048379 -1.138530 0.563433 8 1 0 -1.452312 -1.125947 -1.137576 9 1 0 0.101941 -2.465195 0.106434 10 1 0 0.100041 2.465277 0.106924 11 6 0 1.238844 -0.669311 -0.275906 12 1 0 2.041232 -1.276254 -0.712716 13 6 0 1.238352 0.670341 -0.275758 14 1 0 2.040290 1.277979 -0.712424 15 1 0 0.174975 1.277265 1.470157 16 1 0 0.176241 -1.277517 1.469983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520983 0.000000 3 C 2.546476 2.744326 0.000000 4 C 1.519873 2.546429 1.520986 0.000000 5 H 1.121270 2.160799 3.303992 2.171708 0.000000 6 H 1.122383 2.157792 3.290984 2.163350 1.802472 7 H 2.171704 3.303509 2.160772 1.121273 2.275886 8 H 2.163336 3.291392 2.157810 1.122382 2.892972 9 H 3.494355 3.845250 1.120361 2.171860 4.220780 10 H 2.171872 1.120359 3.845272 3.494404 2.567367 11 C 2.856250 2.426142 1.486528 2.474429 3.844482 12 H 3.899686 3.458695 2.225522 3.365522 4.917885 13 C 2.474314 1.486531 2.426162 2.856407 3.424999 14 H 3.365372 2.225536 3.458712 3.899890 4.286188 15 H 2.169022 1.125300 2.876972 2.930238 2.406602 16 H 2.930674 2.877143 1.125304 2.169009 3.407210 6 7 8 9 10 6 H 0.000000 7 H 2.893403 0.000000 8 H 2.250394 1.802466 0.000000 9 H 4.104936 2.567638 2.399343 0.000000 10 H 2.399608 4.220371 4.105541 4.930472 0.000000 11 C 3.347201 3.424980 2.862396 2.159613 3.356944 12 H 4.260245 4.286309 3.522492 2.417734 4.294075 13 C 2.861819 3.844327 3.347992 3.356946 2.159627 14 H 3.521869 4.917778 4.261207 4.294075 2.417761 15 H 3.078160 3.406100 3.901763 3.983852 1.809804 16 H 3.901840 2.406259 3.078071 1.809798 3.983998 11 12 13 14 15 11 C 0.000000 12 H 1.096818 0.000000 13 C 1.339652 2.150530 0.000000 14 H 2.150536 2.554233 1.096816 0.000000 15 H 2.823067 3.842955 2.132450 2.871072 0.000000 16 H 2.132409 2.870953 2.823091 3.842934 2.554782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198195 4.6759113 2.6794273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957934083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103340813760E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256332 0.000049041 0.000701375 2 6 -0.000078877 0.001182680 -0.001470294 3 6 -0.000078167 -0.001182194 -0.001469680 4 6 -0.000254976 -0.000048996 0.000699168 5 1 0.000094733 -0.000032027 0.000132700 6 1 -0.000173613 -0.000040026 0.000162180 7 1 0.000094451 0.000031726 0.000132257 8 1 -0.000173133 0.000040074 0.000161572 9 1 -0.000028538 0.000209888 -0.000363683 10 1 -0.000028355 -0.000210007 -0.000363877 11 6 0.000392050 -0.000079651 0.000911274 12 1 0.000060105 0.000081324 0.000266823 13 6 0.000391507 0.000079289 0.000910071 14 1 0.000060160 -0.000081343 0.000266556 15 1 -0.000010571 0.000441656 -0.000338293 16 1 -0.000010444 -0.000441434 -0.000338150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470294 RMS 0.000490148 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057105648 at pt 48 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22303 # 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 -1.230305 0.759260 -0.095006 2 6 0 0.087294 1.381065 0.339630 3 6 0 0.088398 -1.381055 0.339449 4 6 0 -1.229814 -0.760204 -0.094704 5 1 0 -2.044368 1.135525 0.578505 6 1 0 -1.470535 1.122332 -1.129723 7 1 0 -2.043257 -1.136721 0.579419 8 1 0 -1.470424 -1.123822 -1.129139 9 1 0 0.099086 -2.467908 0.065904 10 1 0 0.097189 2.467998 0.066379 11 6 0 1.242035 -0.669092 -0.268593 12 1 0 2.054796 -1.272777 -0.691487 13 6 0 1.241539 0.670119 -0.268456 14 1 0 2.053849 1.274502 -0.691217 15 1 0 0.175598 1.315944 1.459629 16 1 0 0.176877 -1.316185 1.459452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520401 0.000000 3 C 2.551211 2.762121 0.000000 4 C 1.519464 2.551167 1.520404 0.000000 5 H 1.121557 2.159013 3.307418 2.170367 0.000000 6 H 1.122573 2.157028 3.294796 2.161747 1.802082 7 H 2.170365 3.306961 2.158989 1.121560 2.272246 8 H 2.161732 3.295182 2.157045 1.122572 2.889655 9 H 3.493965 3.858712 1.120799 2.169799 4.223966 10 H 2.169809 1.120797 3.858737 3.494019 2.573718 11 C 2.860557 2.430330 1.485761 2.479632 3.843782 12 H 3.908562 3.460801 2.222898 3.377506 4.920970 13 C 2.479525 1.485764 2.430350 2.860699 3.425074 14 H 3.377367 2.222912 3.460817 3.908746 4.292655 15 H 2.168721 1.125360 2.921679 2.949834 2.395242 16 H 2.950250 2.921846 1.125364 2.168708 3.423577 6 7 8 9 10 6 H 0.000000 7 H 2.890069 0.000000 8 H 2.246154 1.802076 0.000000 9 H 4.096713 2.573983 2.387060 0.000000 10 H 2.387307 4.223590 4.097297 4.935906 0.000000 11 C 3.362852 3.425046 2.881796 2.157304 3.356219 12 H 4.284455 4.292756 3.555405 2.413873 4.289520 13 C 2.881253 3.843624 3.363591 3.356220 2.157317 14 H 3.554817 4.920852 4.285350 4.289518 2.413897 15 H 3.074407 3.422521 3.919638 4.033095 1.809564 16 H 3.919714 2.394923 3.074314 1.809557 4.033242 11 12 13 14 15 11 C 0.000000 12 H 1.097204 0.000000 13 C 1.339211 2.148299 0.000000 14 H 2.148304 2.547279 1.097202 0.000000 15 H 2.839789 3.854887 2.130632 2.855815 0.000000 16 H 2.130594 2.855697 2.839820 3.854875 2.632128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064645 4.6750984 2.6618095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4948361679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106237700657E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144231 0.000061668 0.000497129 2 6 -0.000041085 0.000855510 -0.001005715 3 6 -0.000040468 -0.000855215 -0.001005339 4 6 -0.000143300 -0.000061516 0.000495695 5 1 0.000080123 -0.000025385 0.000081973 6 1 -0.000111787 -0.000033096 0.000136171 7 1 0.000079855 0.000025177 0.000081734 8 1 -0.000111486 0.000033104 0.000135669 9 1 -0.000017918 0.000235131 -0.000235547 10 1 -0.000017739 -0.000235233 -0.000235678 11 6 0.000235433 -0.000089646 0.000659922 12 1 0.000013481 0.000066790 0.000197463 13 6 0.000235004 0.000089351 0.000659072 14 1 0.000013559 -0.000066792 0.000197249 15 1 -0.000014763 0.000322641 -0.000329958 16 1 -0.000014676 -0.000322487 -0.000329843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005715 RMS 0.000349235 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 = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081862043 at pt 48 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.47250 # 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 -1.232230 0.759080 -0.089236 2 6 0 0.086413 1.389864 0.327027 3 6 0 0.087521 -1.389851 0.326850 4 6 0 -1.231730 -0.760025 -0.088949 5 1 0 -2.038995 1.133744 0.594317 6 1 0 -1.488219 1.120193 -1.121073 7 1 0 -2.037882 -1.134958 0.595181 8 1 0 -1.488066 -1.121674 -1.120511 9 1 0 0.096357 -2.469690 0.025153 10 1 0 0.094463 2.469787 0.025617 11 6 0 1.244973 -0.668878 -0.261205 12 1 0 2.067609 -1.269375 -0.670317 13 6 0 1.244474 0.669903 -0.261078 14 1 0 2.066657 1.271100 -0.670067 15 1 0 0.176162 1.355198 1.448320 16 1 0 0.177454 -1.355430 1.448140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519862 0.000000 3 C 2.555930 2.779715 0.000000 4 C 1.519105 2.555887 1.519866 0.000000 5 H 1.121823 2.157406 3.310912 2.169076 0.000000 6 H 1.122773 2.156195 3.298447 2.160158 1.801693 7 H 2.169074 3.310478 2.157385 1.121825 2.268702 8 H 2.160143 3.298814 2.156212 1.122772 2.886358 9 H 3.493305 3.871354 1.121227 2.167900 4.227104 10 H 2.167907 1.121225 3.871381 3.493365 2.580711 11 C 2.864467 2.434481 1.485027 2.484358 3.842630 12 H 3.916787 3.462858 2.220271 3.388667 4.923258 13 C 2.484259 1.485030 2.434499 2.864596 3.424619 14 H 3.388537 2.220285 3.462873 3.916954 4.298128 15 H 2.168641 1.125414 2.966622 2.969769 2.384383 16 H 2.970166 2.966786 1.125418 2.168629 3.440588 6 7 8 9 10 6 H 0.000000 7 H 2.886756 0.000000 8 H 2.241866 1.801686 0.000000 9 H 4.088027 2.580972 2.374887 0.000000 10 H 2.375117 4.226758 4.088593 4.939477 0.000000 11 C 3.377940 3.424583 2.900506 2.155051 3.355169 12 H 4.307798 4.298210 3.587104 2.410450 4.284736 13 C 2.899993 3.842469 3.378631 3.355167 2.155064 14 H 3.586547 4.923130 4.308634 4.284732 2.410472 15 H 3.070369 3.439580 3.937441 4.081855 1.809162 16 H 3.937515 2.384086 3.070272 1.809156 4.082002 11 12 13 14 15 11 C 0.000000 12 H 1.097588 0.000000 13 C 1.338782 2.146120 0.000000 14 H 2.146124 2.540476 1.097586 0.000000 15 H 2.856872 3.867115 2.129075 2.840530 0.000000 16 H 2.129040 2.840414 2.856909 3.867111 2.710628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925719 4.6752141 2.6449486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974646627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108212709193E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064725 0.000071096 0.000322806 2 6 -0.000010686 0.000574534 -0.000614947 3 6 -0.000010187 -0.000574374 -0.000614789 4 6 -0.000064175 -0.000070928 0.000322063 5 1 0.000067198 -0.000020097 0.000040329 6 1 -0.000062100 -0.000026886 0.000113920 7 1 0.000066968 0.000019974 0.000040258 8 1 -0.000061953 0.000026859 0.000113544 9 1 -0.000009233 0.000252407 -0.000123745 10 1 -0.000009058 -0.000252494 -0.000123833 11 6 0.000120191 -0.000098404 0.000442407 12 1 -0.000022794 0.000054905 0.000139841 13 6 0.000119905 0.000098200 0.000441941 14 1 -0.000022702 -0.000054901 0.000139698 15 1 -0.000018352 0.000213989 -0.000319790 16 1 -0.000018297 -0.000213881 -0.000319703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614947 RMS 0.000234121 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124411489 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72197 # 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 -1.233992 0.758921 -0.083439 2 6 0 0.085550 1.398471 0.314376 3 6 0 0.086662 -1.398457 0.314202 4 6 0 -1.233485 -0.759868 -0.083163 5 1 0 -2.033344 1.132006 0.610021 6 1 0 -1.505605 1.118065 -1.112185 7 1 0 -2.032229 -1.133231 0.610853 8 1 0 -1.505425 -1.119545 -1.111636 9 1 0 0.093757 -2.470459 -0.015709 10 1 0 0.091867 2.470564 -0.015251 11 6 0 1.247730 -0.668670 -0.253738 12 1 0 2.079812 -1.266080 -0.649054 13 6 0 1.247229 0.669694 -0.253618 14 1 0 2.078857 1.267807 -0.648821 15 1 0 0.176640 1.394696 1.436146 16 1 0 0.177952 -1.394923 1.435960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519365 0.000000 3 C 2.560572 2.796928 0.000000 4 C 1.518789 2.560531 1.519370 0.000000 5 H 1.122071 2.155950 3.314390 2.167825 0.000000 6 H 1.122977 2.155337 3.301935 2.158603 1.801305 7 H 2.167824 3.313970 2.155933 1.122073 2.265238 8 H 2.158587 3.302289 2.155353 1.122976 2.883103 9 H 3.492335 3.882995 1.121642 2.166159 4.230113 10 H 2.166165 1.121640 3.883026 3.492400 2.588286 11 C 2.868094 2.438542 1.484326 2.488744 3.841089 12 H 3.924519 3.464840 2.217664 3.399180 4.924850 13 C 2.488650 1.484329 2.438561 2.868212 3.423706 14 H 3.399057 2.217678 3.464854 3.924671 4.302711 15 H 2.168693 1.125468 3.011404 2.989799 2.373925 16 H 2.990185 3.011568 1.125472 2.168683 3.457945 6 7 8 9 10 6 H 0.000000 7 H 2.883492 0.000000 8 H 2.237610 1.801298 0.000000 9 H 4.078937 2.588547 2.362924 0.000000 10 H 2.363141 4.229790 4.079495 4.941023 0.000000 11 C 3.392670 3.423663 2.918757 2.152849 3.353757 12 H 4.330572 4.302778 3.617925 2.407503 4.279736 13 C 2.918264 3.840923 3.393327 3.353753 2.152862 14 H 3.617388 4.924712 4.331365 4.279730 2.407522 15 H 3.066018 3.456967 3.954989 4.129670 1.808655 16 H 3.955063 2.373644 3.065915 1.808648 4.129820 11 12 13 14 15 11 C 0.000000 12 H 1.097968 0.000000 13 C 1.338363 2.144011 0.000000 14 H 2.144016 2.533887 1.097967 0.000000 15 H 2.874094 3.879413 2.127696 2.825175 0.000000 16 H 2.127663 2.825059 2.874138 3.879418 2.789619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785756 4.6758921 2.6288024 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038282399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109401357886E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007907 0.000078177 0.000172650 2 6 0.000014063 0.000337384 -0.000283603 3 6 0.000014426 -0.000337351 -0.000283630 4 6 -0.000007673 -0.000078058 0.000172538 5 1 0.000055903 -0.000015955 0.000005178 6 1 -0.000021303 -0.000021577 0.000094990 7 1 0.000055765 0.000015923 0.000005215 8 1 -0.000021275 0.000021538 0.000094798 9 1 -0.000002189 0.000262256 -0.000026556 10 1 -0.000002010 -0.000262283 -0.000026615 11 6 0.000034148 -0.000106096 0.000252961 12 1 -0.000051832 0.000045486 0.000091210 13 6 0.000033987 0.000105985 0.000252822 14 1 -0.000051742 -0.000045492 0.000091139 15 1 -0.000021191 0.000116397 -0.000306553 16 1 -0.000021170 -0.000116333 -0.000306542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337384 RMS 0.000145861 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.209948543 at pt 94 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97145 # 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 -1.235637 0.758780 -0.077620 2 6 0 0.084697 1.406816 0.301646 3 6 0 0.085817 -1.406803 0.301463 4 6 0 -1.235131 -0.759728 -0.077326 5 1 0 -2.027400 1.130319 0.625686 6 1 0 -1.522810 1.115968 -1.103037 7 1 0 -2.026259 -1.131519 0.626565 8 1 0 -1.522667 -1.117480 -1.102444 9 1 0 0.091290 -2.470158 -0.056618 10 1 0 0.089405 2.470274 -0.056132 11 6 0 1.250363 -0.668464 -0.246188 12 1 0 2.091507 -1.262912 -0.627586 13 6 0 1.249861 0.669492 -0.246067 14 1 0 2.090551 1.264650 -0.627351 15 1 0 0.177007 1.434158 1.423052 16 1 0 0.178360 -1.434410 1.422847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518906 0.000000 3 C 2.565092 2.813620 0.000000 4 C 1.518508 2.565050 1.518912 0.000000 5 H 1.122305 2.154625 3.317800 2.166608 0.000000 6 H 1.123179 2.154486 3.305250 2.157099 1.800917 7 H 2.166609 3.317357 2.154609 1.122308 2.261839 8 H 2.157082 3.305626 2.154504 1.123179 2.879894 9 H 3.491020 3.893498 1.122041 2.164577 4.232945 10 H 2.164580 1.122038 3.893535 3.491097 2.596385 11 C 2.871522 2.442476 1.483656 2.492895 3.839208 12 H 3.931868 3.466728 2.215091 3.409179 4.925813 13 C 2.492799 1.483658 2.442496 2.871642 3.422389 14 H 3.409051 2.215106 3.466744 3.932021 4.306468 15 H 2.168805 1.125530 3.055706 3.009718 2.363794 16 H 3.010129 3.055885 1.125535 2.168795 3.475440 6 7 8 9 10 6 H 0.000000 7 H 2.880310 0.000000 8 H 2.233448 1.800910 0.000000 9 H 4.069473 2.596673 2.351244 0.000000 10 H 2.351466 4.232614 4.070077 4.940433 0.000000 11 C 3.407180 3.422335 2.936747 2.150695 3.351958 12 H 4.352977 4.306525 3.648135 2.405061 4.274535 13 C 2.936229 3.839022 3.407867 3.351952 2.150709 14 H 3.647569 4.925653 4.353802 4.274526 2.405079 15 H 3.061332 3.474403 3.972138 4.176177 1.808091 16 H 3.972216 2.363505 3.061215 1.808086 4.176344 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 C 1.337956 2.141987 0.000000 14 H 2.141992 2.527562 1.098340 0.000000 15 H 2.891276 3.891607 2.126425 2.809721 0.000000 16 H 2.126392 2.809594 2.891330 3.891621 2.868569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768479 4.6648080 2.6133405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2140392521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916492787E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034001 0.000083403 0.000041988 2 6 0.000034660 0.000141207 0.000001028 3 6 0.000034691 -0.000141432 0.000000917 4 6 0.000033944 -0.000083699 0.000042496 5 1 0.000045705 -0.000012654 -0.000025142 6 1 0.000013039 -0.000017130 0.000078404 7 1 0.000045980 0.000012812 -0.000025258 8 1 0.000013072 0.000017198 0.000078799 9 1 0.000003462 0.000266108 0.000058078 10 1 0.000003675 -0.000265713 0.000057934 11 6 -0.000032273 -0.000112890 0.000086596 12 1 -0.000075552 0.000038150 0.000049215 13 6 -0.000032298 0.000112828 0.000086639 14 1 -0.000075509 -0.000038205 0.000049222 15 1 -0.000023274 0.000030167 -0.000290225 16 1 -0.000023324 -0.000030148 -0.000290690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290690 RMS 0.000098193 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 = 0.000000431 at pt 152 Maximum DWI gradient std dev = 0.446695890 at pt 178 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22097 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498078 0.684090 -0.254739 2 6 0 0.373049 1.418906 0.520585 3 6 0 0.374301 -1.418809 0.520253 4 6 0 -1.497685 -0.685121 -0.254128 5 1 0 -2.016525 1.244544 0.537633 6 1 0 -1.315567 1.243777 -1.183704 7 1 0 -2.015536 -1.245020 0.539026 8 1 0 -1.315336 -1.245530 -1.182676 9 1 0 0.250786 -2.500899 0.376377 10 1 0 0.248801 2.500983 0.377146 11 6 0 1.227150 -0.703175 -0.280773 12 1 0 1.810827 -1.219131 -1.060348 13 6 0 1.226609 0.704190 -0.280543 14 1 0 1.809918 1.220892 -1.059896 15 1 0 0.048215 1.042920 1.502981 16 1 0 0.049383 -1.043492 1.502869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.154576 0.000000 3 C 2.920376 2.837715 0.000000 4 C 1.369211 2.920061 2.154598 0.000000 5 H 1.100341 2.395987 3.579078 2.149346 0.000000 6 H 1.099788 2.405555 3.584478 2.148936 1.858586 7 H 2.149254 3.578014 2.396221 1.100340 2.489565 8 H 2.148929 3.584824 2.405175 1.099778 3.106702 9 H 3.687951 3.924362 1.098579 2.598410 4.381215 10 H 2.598454 1.098592 3.924411 3.687815 2.595399 11 C 3.058112 2.423818 1.371540 2.725025 3.871024 12 H 3.901295 3.394966 2.145175 3.446942 4.824092 13 C 2.724883 1.371565 2.423803 3.058212 3.388113 14 H 3.446632 2.145163 3.394979 3.901588 4.146604 15 H 2.368409 1.100902 2.670617 2.909186 2.288165 16 H 2.910045 2.670776 1.100895 2.368308 3.230288 6 7 8 9 10 6 H 0.000000 7 H 3.106745 0.000000 8 H 2.489307 1.858639 0.000000 9 H 4.348552 2.596132 2.541523 0.000000 10 H 2.542453 4.380179 4.349245 5.001883 0.000000 11 C 3.327359 3.388315 2.751693 2.148707 3.414185 12 H 3.981893 4.147255 3.128667 2.478071 4.283173 13 C 2.751275 3.870738 3.328173 3.414142 2.148751 14 H 3.128020 4.824041 3.983155 4.283165 2.478066 15 H 3.019689 3.228459 3.782728 3.724100 1.853021 16 H 3.783168 2.287683 3.019177 1.852993 3.724289 11 12 13 14 15 11 C 0.000000 12 H 1.102101 0.000000 13 C 1.407365 2.156054 0.000000 14 H 2.156082 2.440023 1.102099 0.000000 15 H 2.760528 3.846340 2.164326 3.115062 0.000000 16 H 2.164331 3.115063 2.760582 3.846386 2.086412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3622401 3.8229567 2.4375242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0955814070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.001254 0.000003 -0.003347 Rot= 0.999997 0.000000 0.002377 0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110703279089 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010479382 -0.002977494 -0.004198055 2 6 0.010461129 0.003562271 0.003647653 3 6 0.010448591 -0.003564566 0.003655234 4 6 -0.010508257 0.002983023 -0.004194508 5 1 0.000643096 0.000023865 0.000067234 6 1 0.000542696 0.000015578 0.000423687 7 1 0.000638635 -0.000033695 0.000058702 8 1 0.000548103 -0.000020303 0.000420811 9 1 0.000347924 -0.000179352 0.000212398 10 1 0.000346843 0.000167391 0.000210318 11 6 -0.000551650 -0.002695318 0.000885312 12 1 -0.000318703 0.000176467 -0.000311265 13 6 -0.000577410 0.002716650 0.000893797 14 1 -0.000314078 -0.000180042 -0.000311022 15 1 -0.000614741 -0.000080303 -0.000732005 16 1 -0.000612796 0.000085829 -0.000728291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508257 RMS 0.003431542 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 = 0.000017259 at pt 1 Maximum DWI gradient std dev = 0.025780104 at pt 30 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 -1.514172 0.678723 -0.261138 2 6 0 0.389465 1.424348 0.525639 3 6 0 0.390714 -1.424243 0.525310 4 6 0 -1.513814 -0.679764 -0.260540 5 1 0 -2.007392 1.247158 0.541207 6 1 0 -1.305552 1.246290 -1.179472 7 1 0 -2.006477 -1.247717 0.542484 8 1 0 -1.305248 -1.248038 -1.178454 9 1 0 0.257986 -2.504797 0.380479 10 1 0 0.255973 2.504859 0.381194 11 6 0 1.226095 -0.707517 -0.279181 12 1 0 1.805767 -1.216456 -1.066493 13 6 0 1.225539 0.708541 -0.278954 14 1 0 1.804903 1.218193 -1.066030 15 1 0 0.035967 1.040101 1.494435 16 1 0 0.037148 -1.040628 1.494331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190618 0.000000 3 C 2.944411 2.848591 0.000000 4 C 1.358488 2.944119 2.190670 0.000000 5 H 1.100064 2.403448 3.589923 2.144632 0.000000 6 H 1.099542 2.410848 3.593793 2.144177 1.858310 7 H 2.144608 3.588976 2.403743 1.100061 2.494875 8 H 2.144183 3.594109 2.410424 1.099545 3.110665 9 H 3.699597 3.934023 1.098267 2.623152 4.385765 10 H 2.623124 1.098267 3.934053 3.699432 2.594271 11 C 3.071001 2.427454 1.363364 2.740113 3.866423 12 H 3.906698 3.393323 2.139950 3.457921 4.816043 13 C 2.739931 1.363366 2.427456 3.071121 3.378552 14 H 3.457620 2.139948 3.393341 3.907037 4.137348 15 H 2.369718 1.100533 2.671711 2.905116 2.264251 16 H 2.905931 2.671816 1.100532 2.369658 3.212873 6 7 8 9 10 6 H 0.000000 7 H 3.110708 0.000000 8 H 2.494328 1.858319 0.000000 9 H 4.353017 2.595051 2.540357 0.000000 10 H 2.541266 4.384806 4.353636 5.009657 0.000000 11 C 3.322217 3.378826 2.740173 2.145367 3.420028 12 H 3.969658 4.137993 3.113189 2.479753 4.283205 13 C 2.739804 3.866217 3.322978 3.420022 2.145370 14 H 3.112650 4.816082 3.970890 4.283223 2.479748 15 H 2.998661 3.211215 3.765471 3.722432 1.852897 16 H 3.765908 2.263912 2.998136 1.852897 3.722559 11 12 13 14 15 11 C 0.000000 12 H 1.102224 0.000000 13 C 1.416059 2.159282 0.000000 14 H 2.159285 2.434649 1.102224 0.000000 15 H 2.759762 3.844814 2.161000 3.117184 0.000000 16 H 2.160995 3.117170 2.759784 3.844825 2.080730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435615 3.7829562 2.4181016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9501742407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000369 -0.000002 -0.000120 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108373441342 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.43D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016610164 -0.003990532 -0.006607960 2 6 0.016275594 0.005901622 0.005811486 3 6 0.016280863 -0.005888908 0.005808314 4 6 -0.016622538 0.003976387 -0.006614783 5 1 0.000739815 0.000118151 0.000129143 6 1 0.000727025 0.000096199 0.000480508 7 1 0.000735634 -0.000118955 0.000126150 8 1 0.000730388 -0.000094167 0.000481316 9 1 0.000743439 -0.000370066 0.000420855 10 1 0.000742198 0.000370305 0.000419272 11 6 -0.000567049 -0.003601210 0.001174902 12 1 -0.000427604 0.000256072 -0.000492377 13 6 -0.000570197 0.003600411 0.001172921 14 1 -0.000426360 -0.000256241 -0.000492070 15 1 -0.000875011 -0.000106824 -0.000908773 16 1 -0.000876034 0.000107756 -0.000908903 ------------------------------------------------------------------- Cartesian Forces: Max 0.016622538 RMS 0.005354686 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 = 0.000017216 at pt 67 Maximum DWI gradient std dev = 0.020496054 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # 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 -1.530773 0.674599 -0.267708 2 6 0 0.405768 1.430290 0.531233 3 6 0 0.407022 -1.430173 0.530901 4 6 0 -1.530425 -0.675654 -0.267114 5 1 0 -2.000718 1.249519 0.543596 6 1 0 -1.297501 1.248482 -1.175875 7 1 0 -1.999843 -1.250079 0.544842 8 1 0 -1.297159 -1.250218 -1.174855 9 1 0 0.268176 -2.509666 0.385928 10 1 0 0.266149 2.509733 0.386630 11 6 0 1.225549 -0.711104 -0.277991 12 1 0 1.801296 -1.213696 -1.072426 13 6 0 1.224990 0.712127 -0.277765 14 1 0 1.800444 1.215431 -1.071961 15 1 0 0.025626 1.038450 1.486447 16 1 0 0.026793 -1.038970 1.486341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227008 0.000000 3 C 2.970335 2.860462 0.000000 4 C 1.350254 2.970051 2.227067 0.000000 5 H 1.099816 2.413298 3.602516 2.141196 0.000000 6 H 1.099329 2.418346 3.604674 2.140655 1.857712 7 H 2.141180 3.601600 2.413633 1.099813 2.499599 8 H 2.140657 3.604971 2.417896 1.099332 3.113961 9 H 3.715239 3.945034 1.097999 2.650477 4.393656 10 H 2.650434 1.097999 3.945062 3.715071 2.598358 11 C 3.085059 2.431554 1.356965 2.756224 3.863658 12 H 3.913555 3.392622 2.135772 3.469638 4.809810 13 C 2.756037 1.356967 2.431555 3.085185 3.371738 14 H 3.469341 2.135771 3.392640 3.913908 4.130378 15 H 2.373146 1.100218 2.674440 2.904208 2.244903 16 H 2.904999 2.674527 1.100218 2.373085 3.199493 6 7 8 9 10 6 H 0.000000 7 H 3.113994 0.000000 8 H 2.498700 1.857719 0.000000 9 H 4.360533 2.599177 2.544116 0.000000 10 H 2.545029 4.392714 4.361123 5.019400 0.000000 11 C 3.318426 3.372047 2.731129 2.142937 3.425779 12 H 3.959238 4.131045 3.100363 2.481289 4.283625 13 C 2.730794 3.863481 3.319157 3.425775 2.142938 14 H 3.099863 4.809882 3.960449 4.283647 2.481283 15 H 2.980392 3.197891 3.751038 3.722781 1.852599 16 H 3.751478 2.244603 2.979839 1.852598 3.722895 11 12 13 14 15 11 C 0.000000 12 H 1.102366 0.000000 13 C 1.423232 2.161576 0.000000 14 H 2.161580 2.429127 1.102365 0.000000 15 H 2.759348 3.843566 2.158103 3.118774 0.000000 16 H 2.158097 3.118763 2.759364 3.843575 2.077420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218478 3.7393695 2.3967030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7683654184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000411 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105387497876 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019246155 -0.003402759 -0.007617052 2 6 0.018314607 0.007124739 0.006978540 3 6 0.018319930 -0.007111175 0.006974977 4 6 -0.019255468 0.003387367 -0.007620758 5 1 0.000531019 0.000133267 0.000062237 6 1 0.000603422 0.000103134 0.000420350 7 1 0.000527162 -0.000133537 0.000059799 8 1 0.000606794 -0.000101947 0.000420896 9 1 0.001161628 -0.000527026 0.000613419 10 1 0.001160352 0.000527585 0.000612375 11 6 -0.000157842 -0.003357975 0.000964447 12 1 -0.000405501 0.000283817 -0.000531431 13 6 -0.000160770 0.003357849 0.000963994 14 1 -0.000404519 -0.000284004 -0.000531291 15 1 -0.000796734 -0.000018056 -0.000885023 16 1 -0.000797927 0.000018723 -0.000885480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019255468 RMS 0.006096669 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 = 0.000012536 at pt 45 Maximum DWI gradient std dev = 0.012454102 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74808 # 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 -1.547735 0.671609 -0.274381 2 6 0 0.421872 1.436598 0.537234 3 6 0 0.423131 -1.436469 0.536898 4 6 0 -1.547395 -0.672677 -0.273790 5 1 0 -1.997185 1.251531 0.544608 6 1 0 -1.292056 1.250292 -1.173178 7 1 0 -1.996345 -1.252090 0.545829 8 1 0 -1.291681 -1.252020 -1.172154 9 1 0 0.281979 -2.515577 0.392926 10 1 0 0.279939 2.515651 0.393619 11 6 0 1.225475 -0.713970 -0.277160 12 1 0 1.797622 -1.210924 -1.077939 13 6 0 1.224914 0.714993 -0.276934 14 1 0 1.796778 1.212657 -1.077472 15 1 0 0.017659 1.038191 1.479426 16 1 0 0.018813 -1.038706 1.479317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263466 0.000000 3 C 2.997746 2.873067 0.000000 4 C 1.344286 2.997468 2.263529 0.000000 5 H 1.099572 2.426137 3.617089 2.138846 0.000000 6 H 1.099128 2.428532 3.617307 2.138202 1.856878 7 H 2.138834 3.616198 2.426507 1.099568 2.503621 8 H 2.138202 3.617587 2.428057 1.099130 3.116533 9 H 3.735145 3.957282 1.097782 2.680932 4.405530 10 H 2.680878 1.097782 3.957308 3.734973 2.608848 11 C 3.100086 2.435972 1.352203 2.773180 3.863164 12 H 3.921868 3.392763 2.132556 3.482169 4.805923 13 C 2.772990 1.352206 2.435974 3.100215 3.368193 14 H 3.481876 2.132555 3.392782 3.922230 4.126356 15 H 2.379218 1.099928 2.678938 2.906928 2.231366 16 H 2.907698 2.679012 1.099928 2.379153 3.191099 6 7 8 9 10 6 H 0.000000 7 H 3.116556 0.000000 8 H 2.502312 1.856884 0.000000 9 H 4.371731 2.609700 2.553910 0.000000 10 H 2.554830 4.404601 4.372297 5.031229 0.000000 11 C 3.316494 3.368532 2.725176 2.141259 3.431390 12 H 3.951299 4.127045 3.091012 2.482486 4.284414 13 C 2.724873 3.863012 3.317199 3.431388 2.141259 14 H 3.090546 4.806024 3.952490 4.284439 2.482480 15 H 2.965914 3.189546 3.740363 3.725536 1.852203 16 H 3.740804 2.231097 2.965333 1.852201 3.725638 11 12 13 14 15 11 C 0.000000 12 H 1.102525 0.000000 13 C 1.428963 2.163044 0.000000 14 H 2.163048 2.423581 1.102524 0.000000 15 H 2.759436 3.842773 2.155626 3.119845 0.000000 16 H 2.155620 3.119836 2.759449 3.842781 2.076898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976715 3.6925881 2.3735838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5506435639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102234435516 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019517124 -0.002381761 -0.007676044 2 6 0.018076935 0.007377784 0.007239203 3 6 0.018082123 -0.007364407 0.007235322 4 6 -0.019523779 0.002366422 -0.007678293 5 1 0.000194631 0.000119859 -0.000048268 6 1 0.000340429 0.000084571 0.000298733 7 1 0.000191203 -0.000120050 -0.000050116 8 1 0.000343320 -0.000083813 0.000299451 9 1 0.001520173 -0.000624611 0.000760930 10 1 0.001518903 0.000625457 0.000760288 11 6 0.000278513 -0.002662411 0.000658210 12 1 -0.000319614 0.000277226 -0.000486010 13 6 0.000276453 0.002662567 0.000658023 14 1 -0.000318875 -0.000277381 -0.000485992 15 1 -0.000571096 0.000108698 -0.000742461 16 1 -0.000572195 -0.000108149 -0.000742977 ------------------------------------------------------------------- Cartesian Forces: Max 0.019523779 RMS 0.006095263 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= -0.0027866292 Current lowest Hessian eigenvalue = 0.0001581336 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007659 at pt 34 Maximum DWI gradient std dev = 0.009335292 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99741 # 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 -1.564890 0.669519 -0.281079 2 6 0 0.437710 1.443069 0.543445 3 6 0 0.438973 -1.442928 0.543106 4 6 0 -1.564555 -0.670601 -0.280489 5 1 0 -1.997048 1.253207 0.544205 6 1 0 -1.289483 1.251739 -1.171501 7 1 0 -1.996240 -1.253767 0.545407 8 1 0 -1.289079 -1.253463 -1.170472 9 1 0 0.299608 -2.522415 0.401471 10 1 0 0.297555 2.522499 0.402159 11 6 0 1.225784 -0.716210 -0.276591 12 1 0 1.794845 -1.208193 -1.082865 13 6 0 1.225221 0.717233 -0.276365 14 1 0 1.794008 1.209925 -1.082399 15 1 0 0.012126 1.039380 1.473588 16 1 0 0.013269 -1.039889 1.473476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299701 0.000000 3 C 3.026084 2.885997 0.000000 4 C 1.340121 3.025811 2.299766 0.000000 5 H 1.099339 2.442150 3.633641 2.137337 0.000000 6 H 1.098945 2.441484 3.631621 2.136576 1.855882 7 H 2.137328 3.632773 2.442550 1.099335 2.506974 8 H 2.136576 3.631886 2.440986 1.098948 3.118451 9 H 3.759079 3.970427 1.097622 2.714662 4.421575 10 H 2.714599 1.097622 3.970450 3.758903 2.626115 11 C 3.115787 2.440493 1.348738 2.790715 3.865095 12 H 3.931474 3.393507 2.130087 3.495481 4.804613 13 C 2.790523 1.348740 2.440495 3.115919 3.368029 14 H 3.495190 2.130087 3.393525 3.931843 4.125509 15 H 2.388019 1.099661 2.685116 2.913202 2.224018 16 H 2.913953 2.685179 1.099660 2.387948 3.187979 6 7 8 9 10 6 H 0.000000 7 H 3.118467 0.000000 8 H 2.505202 1.855888 0.000000 9 H 4.386763 2.626996 2.570053 0.000000 10 H 2.570978 4.420656 4.387307 5.044914 0.000000 11 C 3.316663 3.368396 2.722536 2.140081 3.436793 12 H 3.946163 4.126218 3.085500 2.483177 4.285468 13 C 2.722260 3.864966 3.317344 3.436792 2.140080 14 H 3.085062 4.804739 3.947336 4.285494 2.483171 15 H 2.955636 3.186467 3.733808 3.730746 1.851776 16 H 3.734250 2.223776 2.955027 1.851774 3.730837 11 12 13 14 15 11 C 0.000000 12 H 1.102704 0.000000 13 C 1.433443 2.163834 0.000000 14 H 2.163839 2.418118 1.102703 0.000000 15 H 2.760107 3.842542 2.153536 3.120459 0.000000 16 H 2.153531 3.120452 2.760118 3.842550 2.079269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720408 3.6434222 2.3492177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3028075288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991894015937E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018415929 -0.001506017 -0.007180728 2 6 0.016679135 0.006965737 0.006860354 3 6 0.016683805 -0.006953367 0.006856701 4 6 -0.018420760 0.001491725 -0.007182294 5 1 -0.000135969 0.000096979 -0.000151425 6 1 0.000060856 0.000059795 0.000168003 7 1 -0.000138897 -0.000097251 -0.000152812 8 1 0.000063210 -0.000059435 0.000168755 9 1 0.001768722 -0.000655083 0.000846958 10 1 0.001767523 0.000656144 0.000846615 11 6 0.000587634 -0.001937920 0.000422366 12 1 -0.000213011 0.000251035 -0.000398078 13 6 0.000586282 0.001938332 0.000422158 14 1 -0.000212488 -0.000251160 -0.000398163 15 1 -0.000329605 0.000223777 -0.000563937 16 1 -0.000330509 -0.000223291 -0.000564475 ------------------------------------------------------------------- Cartesian Forces: Max 0.018420760 RMS 0.005686922 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 = 0.000004243 at pt 34 Maximum DWI gradient std dev = 0.007200548 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.24676 # 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 -1.582100 0.668077 -0.287726 2 6 0 0.453247 1.449515 0.549689 3 6 0 0.454515 -1.449363 0.549346 4 6 0 -1.581769 -0.669172 -0.287137 5 1 0 -2.000230 1.254575 0.542492 6 1 0 -1.289766 1.252861 -1.170844 7 1 0 -1.999452 -1.255136 0.543678 8 1 0 -1.289336 -1.254586 -1.169809 9 1 0 0.320944 -2.529955 0.411410 10 1 0 0.318877 2.530052 0.412095 11 6 0 1.226389 -0.717939 -0.276189 12 1 0 1.793045 -1.205552 -1.087065 13 6 0 1.225824 0.718963 -0.275963 14 1 0 1.792213 1.207283 -1.086600 15 1 0 0.008792 1.041935 1.468954 16 1 0 0.009925 -1.042439 1.468836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335497 0.000000 3 C 3.054838 2.898878 0.000000 4 C 1.337249 3.054571 2.335563 0.000000 5 H 1.099124 2.461219 3.651999 2.136398 0.000000 6 H 1.098786 2.457031 3.647408 2.135513 1.854800 7 H 2.136390 3.651152 2.461647 1.099121 2.509712 8 H 2.135512 3.647661 2.456511 1.098788 3.119813 9 H 3.786525 3.984069 1.097518 2.751508 4.441587 10 H 2.751438 1.097518 3.984090 3.786346 2.649925 11 C 3.131897 2.444929 1.346209 2.808603 3.869382 12 H 3.942211 3.394614 2.128133 3.509552 4.805893 13 C 2.808410 1.346211 2.444931 3.132032 3.371079 14 H 3.509263 2.128132 3.394631 3.942585 4.127808 15 H 2.399298 1.099413 2.692752 2.922606 2.222547 16 H 2.923340 2.692806 1.099413 2.399221 3.189845 6 7 8 9 10 6 H 0.000000 7 H 3.119823 0.000000 8 H 2.507447 1.854805 0.000000 9 H 4.405407 2.650829 2.592261 0.000000 10 H 2.593192 4.440677 4.405933 5.060007 0.000000 11 C 3.318960 3.371470 2.723126 2.139164 3.441912 12 H 3.943924 4.128536 3.083881 2.483254 4.286652 13 C 2.722876 3.869275 3.319621 3.441911 2.139163 14 H 3.083466 4.806042 3.945080 4.286678 2.483248 15 H 2.949454 3.188372 3.731248 3.738213 1.851376 16 H 3.731691 2.222331 2.948819 1.851374 3.738294 11 12 13 14 15 11 C 0.000000 12 H 1.102899 0.000000 13 C 1.436902 2.164112 0.000000 14 H 2.164117 2.412835 1.102898 0.000000 15 H 2.761380 3.842914 2.151793 3.120702 0.000000 16 H 2.151789 3.120697 2.761390 3.842922 2.084374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459684 3.5927078 2.3240757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0323954940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963875257809E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016650338 -0.000913670 -0.006413609 2 6 0.014807332 0.006194674 0.006128519 3 6 0.014811340 -0.006183650 0.006125347 4 6 -0.016653992 0.000900863 -0.006414946 5 1 -0.000390661 0.000073799 -0.000222175 6 1 -0.000166637 0.000038222 0.000057837 7 1 -0.000393099 -0.000074174 -0.000223220 8 1 -0.000164787 -0.000038162 0.000058542 9 1 0.001887591 -0.000625046 0.000869966 10 1 0.001886519 0.000626242 0.000869832 11 6 0.000762482 -0.001345294 0.000282907 12 1 -0.000109149 0.000216168 -0.000297830 13 6 0.000761606 0.001345860 0.000282553 14 1 -0.000108815 -0.000216263 -0.000297990 15 1 -0.000139345 0.000303382 -0.000402601 16 1 -0.000140047 -0.000302951 -0.000403131 ------------------------------------------------------------------- Cartesian Forces: Max 0.016653992 RMS 0.005091924 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 = 0.000002103 at pt 34 Maximum DWI gradient std dev = 0.005663705 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49613 # 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 -1.599284 0.667066 -0.294265 2 6 0 0.468477 1.455799 0.555835 3 6 0 0.469749 -1.455635 0.555489 4 6 0 -1.598958 -0.668174 -0.293678 5 1 0 -2.006398 1.255667 0.539679 6 1 0 -1.292649 1.253713 -1.171109 7 1 0 -2.005649 -1.256232 0.540851 8 1 0 -1.292197 -1.255440 -1.170067 9 1 0 0.345561 -2.537908 0.422474 10 1 0 0.343481 2.538020 0.423159 11 6 0 1.227233 -0.719267 -0.275877 12 1 0 1.792279 -1.203036 -1.090448 13 6 0 1.226668 0.720291 -0.275652 14 1 0 1.791450 1.204765 -1.089986 15 1 0 0.007217 1.045669 1.465363 16 1 0 0.008341 -1.046168 1.465240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370740 0.000000 3 C 3.083641 2.911434 0.000000 4 C 1.335241 3.083378 2.370807 0.000000 5 H 1.098934 2.483007 3.671881 2.135803 0.000000 6 H 1.098652 2.474821 3.664390 2.134798 1.853709 7 H 2.135796 3.671054 2.483459 1.098931 2.511899 8 H 2.134797 3.664632 2.474282 1.098654 3.120732 9 H 3.816804 3.997822 1.097465 2.791044 4.465048 10 H 2.790968 1.097465 3.997841 3.816622 2.679541 11 C 3.148247 2.449156 1.344317 2.826709 3.875806 12 H 3.953971 3.395895 2.126500 3.524402 4.809624 13 C 2.826515 1.344319 2.449159 3.148384 3.376997 14 H 3.524113 2.126500 3.395911 3.954349 4.133044 15 H 2.412566 1.099186 2.701542 2.934498 2.226126 16 H 2.935215 2.701589 1.099185 2.412484 3.195979 6 7 8 9 10 6 H 0.000000 7 H 3.120738 0.000000 8 H 2.509154 1.853714 0.000000 9 H 4.427147 2.680465 2.619763 0.000000 10 H 2.620697 4.464147 4.427657 5.075928 0.000000 11 C 3.323236 3.377411 2.726643 2.138339 3.446678 12 H 3.944478 4.133791 3.085948 2.482702 4.287834 13 C 2.726415 3.875718 3.323879 3.446678 2.138338 14 H 3.085554 4.809792 3.945618 4.287859 2.482698 15 H 2.946848 3.194541 3.732166 3.747548 1.851047 16 H 3.732608 2.225932 2.946190 1.851044 3.747620 11 12 13 14 15 11 C 0.000000 12 H 1.103103 0.000000 13 C 1.439559 2.164023 0.000000 14 H 2.164028 2.407801 1.103102 0.000000 15 H 2.763215 3.843864 2.150364 3.120674 0.000000 16 H 2.150361 3.120671 2.763224 3.843873 2.091837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202798 3.5411302 2.2985338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7467127742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938837708795E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014668218 -0.000554848 -0.005556013 2 6 0.012840030 0.005295854 0.005267587 3 6 0.012843374 -0.005286261 0.005264958 4 6 -0.014671145 0.000543635 -0.005557286 5 1 -0.000550711 0.000053475 -0.000256352 6 1 -0.000319223 0.000022409 -0.000020354 7 1 -0.000552713 -0.000053927 -0.000257157 8 1 -0.000317807 -0.000022541 -0.000019743 9 1 0.001883439 -0.000550388 0.000839576 10 1 0.001882529 0.000551632 0.000839571 11 6 0.000851622 -0.000908809 0.000213522 12 1 -0.000019274 0.000179985 -0.000203866 13 6 0.000851005 0.000909456 0.000213002 14 1 -0.000019097 -0.000180048 -0.000204076 15 1 -0.000016639 0.000343169 -0.000281434 16 1 -0.000017173 -0.000342795 -0.000281937 ------------------------------------------------------------------- Cartesian Forces: Max 0.014671145 RMS 0.004443694 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004648613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74552 # 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 -1.616428 0.666332 -0.300662 2 6 0 0.483422 1.461833 0.561805 3 6 0 0.484697 -1.461658 0.561456 4 6 0 -1.616105 -0.667454 -0.300076 5 1 0 -2.015108 1.256515 0.536019 6 1 0 -1.297752 1.254352 -1.172137 7 1 0 -2.014385 -1.257086 0.537180 8 1 0 -1.297280 -1.256083 -1.171088 9 1 0 0.372818 -2.545967 0.434336 10 1 0 0.370726 2.546097 0.435021 11 6 0 1.228305 -0.720287 -0.275601 12 1 0 1.792589 -1.200659 -1.092988 13 6 0 1.227739 0.721312 -0.275377 14 1 0 1.791762 1.202388 -1.092529 15 1 0 0.006903 1.050336 1.462555 16 1 0 0.008019 -1.050829 1.462427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405419 0.000000 3 C 3.112285 2.923492 0.000000 4 C 1.333786 3.112028 2.405487 0.000000 5 H 1.098770 2.507084 3.692985 2.135395 0.000000 6 H 1.098541 2.494430 3.682280 2.134286 1.852675 7 H 2.135388 3.692176 2.507558 1.098767 2.513600 8 H 2.134286 3.682511 2.493875 1.098543 3.121320 9 H 3.849180 4.011352 1.097452 2.832665 4.491258 10 H 2.832583 1.097452 4.011368 3.848996 2.713932 11 C 3.164783 2.453110 1.342851 2.845007 3.884096 12 H 3.966716 3.397223 2.125062 3.540087 4.815592 13 C 2.844811 1.342853 2.453113 3.164922 3.385390 14 H 3.539798 2.125062 3.397238 3.967096 4.140937 15 H 2.427261 1.098977 2.711158 2.948189 2.233720 16 H 2.948890 2.711199 1.098977 2.427173 3.205481 6 7 8 9 10 6 H 0.000000 7 H 3.121321 0.000000 8 H 2.510436 1.852679 0.000000 9 H 4.451290 2.714872 2.651493 0.000000 10 H 2.652429 4.490366 4.451786 5.092064 0.000000 11 C 3.329256 3.385824 2.732683 2.137516 3.451042 12 H 3.947601 4.141700 3.091353 2.481596 4.288903 13 C 2.732474 3.884028 3.329882 3.451043 2.137516 14 H 3.090976 4.815778 3.948726 4.288926 2.481594 15 H 2.947092 3.204078 3.735844 3.758260 1.850809 16 H 3.736285 2.233548 2.946410 1.850807 3.758323 11 12 13 14 15 11 C 0.000000 12 H 1.103311 0.000000 13 C 1.441600 2.163681 0.000000 14 H 2.163685 2.403047 1.103310 0.000000 15 H 2.765523 3.845316 2.149210 3.120464 0.000000 16 H 2.149209 3.120462 2.765532 3.845325 2.101165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955564 3.4891372 2.2728345 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4516376689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916899659054E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012722686 -0.000346087 -0.004712693 2 6 0.010966248 0.004407643 0.004413618 3 6 0.010968981 -0.004399430 0.004411488 4 6 -0.012725171 0.000336406 -0.004713909 5 1 -0.000627929 0.000036753 -0.000261023 6 1 -0.000402224 0.000011788 -0.000067266 7 1 -0.000629559 -0.000037243 -0.000261657 8 1 -0.000401166 -0.000012023 -0.000066765 9 1 0.001779820 -0.000450629 0.000770724 10 1 0.001779082 0.000451842 0.000770780 11 6 0.000905364 -0.000605069 0.000185834 12 1 0.000052155 0.000146771 -0.000125472 13 6 0.000904835 0.000605762 0.000185183 14 1 0.000052206 -0.000146801 -0.000125709 15 1 0.000050222 0.000349413 -0.000201333 16 1 0.000049819 -0.000349096 -0.000201800 ------------------------------------------------------------------- Cartesian Forces: Max 0.012725171 RMS 0.003815543 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004178148 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99494 # 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 -1.633573 0.665775 -0.306895 2 6 0 0.498114 1.467569 0.567558 3 6 0 0.499393 -1.467383 0.567207 4 6 0 -1.633254 -0.666909 -0.306311 5 1 0 -2.025928 1.257148 0.531751 6 1 0 -1.304679 1.254828 -1.173752 7 1 0 -2.025230 -1.257727 0.532901 8 1 0 -1.304191 -1.256565 -1.172696 9 1 0 0.401955 -2.553849 0.446649 10 1 0 0.399850 2.553997 0.447336 11 6 0 1.229640 -0.721074 -0.275320 12 1 0 1.793997 -1.198421 -1.094707 13 6 0 1.229073 0.722100 -0.275097 14 1 0 1.793170 1.200150 -1.094253 15 1 0 0.007431 1.055677 1.460257 16 1 0 0.008540 -1.056166 1.460123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439597 0.000000 3 C 3.140695 2.934953 0.000000 4 C 1.332685 3.140442 2.439667 0.000000 5 H 1.098632 2.533052 3.715048 2.135074 0.000000 6 H 1.098451 2.515449 3.700817 2.133891 1.851741 7 H 2.135067 3.714257 2.533546 1.098630 2.514875 8 H 2.133892 3.701040 2.514880 1.098453 3.121666 9 H 3.882935 4.024384 1.097468 2.875685 4.519464 10 H 2.875597 1.097468 4.024398 3.882749 2.751971 11 C 3.181562 2.456773 1.341674 2.863574 3.894028 12 H 3.980466 3.398521 2.123746 3.556701 4.823590 13 C 2.863377 1.341676 2.456775 3.181703 3.395926 14 H 3.556411 2.123746 3.398535 3.980847 4.151223 15 H 2.442897 1.098789 2.721286 2.963092 2.244386 16 H 2.963777 2.721322 1.098788 2.442805 3.217508 6 7 8 9 10 6 H 0.000000 7 H 3.121665 0.000000 8 H 2.511394 1.851745 0.000000 9 H 4.477088 2.752925 2.686290 0.000000 10 H 2.687226 4.518582 4.477571 5.107847 0.000000 11 C 3.336786 3.396380 2.740863 2.136672 3.454978 12 H 3.953033 4.152002 3.099714 2.480070 4.289777 13 C 2.740671 3.893978 3.337398 3.454979 2.136673 14 H 3.099351 4.823792 3.954143 4.289798 2.480068 15 H 2.949457 3.216137 3.741558 3.769844 1.850667 16 H 3.741996 2.244235 2.948755 1.850664 3.769899 11 12 13 14 15 11 C 0.000000 12 H 1.103519 0.000000 13 C 1.443174 2.163169 0.000000 14 H 2.163173 2.398571 1.103519 0.000000 15 H 2.768188 3.847157 2.148287 3.120137 0.000000 16 H 2.148287 3.120136 2.768198 3.847168 2.111843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721775 3.4369347 2.2470931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1512354521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000542 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897953714561E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010937940 -0.000223684 -0.003936404 2 6 0.009265866 0.003594827 0.003631139 3 6 0.009268062 -0.003587882 0.003629423 4 6 -0.010940142 0.000215389 -0.003937519 5 1 -0.000645647 0.000023682 -0.000246636 6 1 -0.000432917 0.000004938 -0.000089451 7 1 -0.000646965 -0.000024176 -0.000247144 8 1 -0.000432154 -0.000005216 -0.000089060 9 1 0.001607438 -0.000343988 0.000678613 10 1 0.001606862 0.000345111 0.000678682 11 6 0.000958160 -0.000400873 0.000182590 12 1 0.000104360 0.000118375 -0.000065545 13 6 0.000957610 0.000401602 0.000181864 14 1 0.000104314 -0.000118371 -0.000065793 15 1 0.000081699 0.000331940 -0.000152164 16 1 0.000081394 -0.000331675 -0.000152593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010940142 RMS 0.003242179 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004261661 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24438 # 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 -1.650801 0.665332 -0.312956 2 6 0 0.512587 1.472972 0.573069 3 6 0 0.513870 -1.472775 0.572715 4 6 0 -1.650485 -0.666480 -0.312373 5 1 0 -2.038526 1.257596 0.527066 6 1 0 -1.313096 1.255182 -1.175783 7 1 0 -2.037852 -1.258184 0.528206 8 1 0 -1.312594 -1.256926 -1.174722 9 1 0 0.432168 -2.561314 0.459073 10 1 0 0.430053 2.561482 0.459762 11 6 0 1.231321 -0.721685 -0.274997 12 1 0 1.796504 -1.196311 -1.095670 13 6 0 1.230753 0.722713 -0.274775 14 1 0 1.795676 1.198041 -1.095221 15 1 0 0.008538 1.061450 1.458252 16 1 0 0.009640 -1.061934 1.458111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473372 0.000000 3 C 3.168866 2.945747 0.000000 4 C 1.331812 3.168619 2.473444 0.000000 5 H 1.098519 2.560602 3.737879 2.134784 0.000000 6 H 1.098380 2.537526 3.719785 2.133563 1.850933 7 H 2.134778 3.737107 2.561116 1.098517 2.515780 8 H 2.133565 3.720000 2.536946 1.098381 3.121839 9 H 3.917401 4.036697 1.097500 2.919413 4.548959 10 H 2.919320 1.097499 4.036708 3.917214 2.792585 11 C 3.198732 2.460145 1.340704 2.882577 3.905478 12 H 3.995281 3.399736 2.122520 3.574355 4.833467 13 C 2.882378 1.340705 2.460147 3.198875 3.408407 14 H 3.574062 2.122521 3.399749 3.995662 4.163709 15 H 2.459165 1.098619 2.731635 2.978794 2.257444 16 H 2.979462 2.731667 1.098619 2.459068 3.231416 6 7 8 9 10 6 H 0.000000 7 H 3.121836 0.000000 8 H 2.512108 1.850936 0.000000 9 H 4.503814 2.793551 2.723033 0.000000 10 H 2.723967 4.548086 4.504286 5.122796 0.000000 11 C 3.345666 3.408879 2.750907 2.135822 3.458481 12 H 3.960537 4.164504 3.110694 2.478280 4.290405 13 C 2.750728 3.905446 3.346264 3.458482 2.135823 14 H 3.110340 4.833683 3.961631 4.290423 2.478280 15 H 2.953369 3.230077 3.748707 3.781830 1.850609 16 H 3.749141 2.257313 2.952648 1.850607 3.781877 11 12 13 14 15 11 C 0.000000 12 H 1.103724 0.000000 13 C 1.444398 2.162544 0.000000 14 H 2.162548 2.394352 1.103724 0.000000 15 H 2.771086 3.849263 2.147541 3.119734 0.000000 16 H 2.147541 3.119733 2.771096 3.849274 2.123384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504000 3.3845345 2.2213296 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8479222553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000522 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881776066010E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009361741 -0.000149055 -0.003248191 2 6 0.007761291 0.002878103 0.002941386 3 6 0.007763020 -0.002872291 0.002939996 4 6 -0.009363744 0.000141978 -0.003249159 5 1 -0.000626593 0.000014080 -0.000222390 6 1 -0.000429801 0.000000590 -0.000094741 7 1 -0.000627649 -0.000014552 -0.000222795 8 1 -0.000429280 -0.000000877 -0.000094449 9 1 0.001396575 -0.000244355 0.000575902 10 1 0.001396139 0.000245354 0.000575956 11 6 0.001027124 -0.000265994 0.000194789 12 1 0.000138873 0.000094951 -0.000023113 13 6 0.001026499 0.000266763 0.000194047 14 1 0.000138756 -0.000094916 -0.000023359 15 1 0.000095383 0.000299880 -0.000121743 16 1 0.000095148 -0.000299659 -0.000122136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009363744 RMS 0.002736217 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004765351 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49382 # 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 -1.668216 0.664967 -0.318834 2 6 0 0.526854 1.478004 0.578308 3 6 0 0.528140 -1.477796 0.577951 4 6 0 -1.667904 -0.666127 -0.318253 5 1 0 -2.052686 1.257888 0.522103 6 1 0 -1.322762 1.255443 -1.178086 7 1 0 -2.052034 -1.258485 0.523233 8 1 0 -1.322249 -1.257194 -1.177019 9 1 0 0.462665 -2.568173 0.471273 10 1 0 0.460538 2.568362 0.471964 11 6 0 1.233476 -0.722166 -0.274589 12 1 0 1.800102 -1.194321 -1.095962 13 6 0 1.232907 0.723195 -0.274369 14 1 0 1.799270 1.196052 -1.095518 15 1 0 0.010117 1.067430 1.456400 16 1 0 0.011213 -1.067909 1.456252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506836 0.000000 3 C 3.196817 2.955801 0.000000 4 C 1.331094 3.196574 2.506910 0.000000 5 H 1.098429 2.589525 3.761349 2.134499 0.000000 6 H 1.098324 2.560378 3.738997 2.133277 1.850253 7 H 2.134493 3.760595 2.590056 1.098427 2.516373 8 H 2.133279 3.739207 2.559790 1.098325 3.121889 9 H 3.951976 4.048101 1.097537 2.963183 4.579117 10 H 2.963085 1.097537 4.048111 3.951789 2.834811 11 C 3.216506 2.463229 1.339889 2.902250 3.918442 12 H 4.011248 3.400833 2.121375 3.593172 4.845146 13 C 2.902048 1.339890 2.463231 3.216652 3.422774 14 H 3.592875 2.121375 3.400843 4.011627 4.178287 15 H 2.475931 1.098469 2.741933 2.995058 2.272519 16 H 2.995709 2.741960 1.098468 2.475829 3.246790 6 7 8 9 10 6 H 0.000000 7 H 3.121884 0.000000 8 H 2.512637 1.850256 0.000000 9 H 4.530803 2.835788 2.760698 0.000000 10 H 2.761627 4.578254 4.531265 5.136535 0.000000 11 C 3.355830 3.423264 2.762674 2.134995 3.461553 12 H 3.969933 4.179098 3.124036 2.476375 4.290759 13 C 2.762506 3.918426 3.356418 3.461554 2.134996 14 H 3.123689 4.845374 3.971012 4.290773 2.476376 15 H 2.958451 3.245481 3.756857 3.793795 1.850618 16 H 3.757285 2.272407 2.957713 1.850617 3.793835 11 12 13 14 15 11 C 0.000000 12 H 1.103924 0.000000 13 C 1.445361 2.161849 0.000000 14 H 2.161852 2.390373 1.103924 0.000000 15 H 2.774092 3.851508 2.146922 3.119278 0.000000 16 H 2.146923 3.119278 2.774101 3.851519 2.135340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304330 3.3318235 2.1955063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5429133975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000482 0.000000 0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868084770776E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.11D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008001136 -0.000101120 -0.002651851 2 6 0.006449063 0.002258144 0.002345312 3 6 0.006450393 -0.002253328 0.002344181 4 6 -0.008002976 0.000095092 -0.002652643 5 1 -0.000587828 0.000007530 -0.000194608 6 1 -0.000407633 -0.000002128 -0.000089785 7 1 -0.000588666 -0.000007965 -0.000194926 8 1 -0.000407308 0.000001849 -0.000089574 9 1 0.001172756 -0.000160426 0.000472088 10 1 0.001172432 0.000161283 0.000472116 11 6 0.001115317 -0.000176824 0.000216432 12 1 0.000158912 0.000075737 0.000004867 13 6 0.001114604 0.000177646 0.000215723 14 1 0.000158745 -0.000075675 0.000004629 15 1 0.000101755 0.000260037 -0.000100800 16 1 0.000101569 -0.000259851 -0.000101161 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002976 RMS 0.002299314 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005449216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74325 # 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 -1.685929 0.664657 -0.324510 2 6 0 0.540899 1.482617 0.583234 3 6 0 0.542187 -1.482398 0.582875 4 6 0 -1.685621 -0.665830 -0.323931 5 1 0 -2.068286 1.258051 0.516961 6 1 0 -1.333520 1.255632 -1.180535 7 1 0 -2.067656 -1.258660 0.518083 8 1 0 -1.332998 -1.257391 -1.179464 9 1 0 0.492678 -2.574289 0.482924 10 1 0 0.490542 2.574498 0.483617 11 6 0 1.236274 -0.722547 -0.274052 12 1 0 1.804789 -1.192453 -1.095665 13 6 0 1.235703 0.723578 -0.273833 14 1 0 1.803952 1.194185 -1.095228 15 1 0 0.012175 1.073399 1.454633 16 1 0 0.013265 -1.073873 1.454477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.540043 0.000000 3 C 3.224545 2.965015 0.000000 4 C 1.330487 3.224308 2.540120 0.000000 5 H 1.098358 2.619669 3.785363 2.134210 0.000000 6 H 1.098281 2.583766 3.758284 2.133017 1.849698 7 H 2.134204 3.784626 2.620216 1.098356 2.516712 8 H 2.133020 3.758489 2.583174 1.098282 3.121852 9 H 3.986107 4.058432 1.097573 3.006363 4.609395 10 H 3.006259 1.097573 4.058439 3.985919 2.877802 11 C 3.235143 2.466015 1.339200 2.922872 3.933013 12 H 4.028480 3.401782 2.120314 3.613291 4.858626 13 C 2.922665 1.339201 2.466017 3.235290 3.439093 14 H 3.612987 2.120315 3.401791 4.028856 4.194933 15 H 2.493186 1.098336 2.751904 3.011764 2.289463 16 H 3.012398 2.751927 1.098336 2.493080 3.263382 6 7 8 9 10 6 H 0.000000 7 H 3.121846 0.000000 8 H 2.513023 1.849700 0.000000 9 H 4.557454 2.878789 2.798365 0.000000 10 H 2.799288 4.608543 4.557907 5.148788 0.000000 11 C 3.367305 3.439600 2.776147 2.134220 3.464200 12 H 3.981118 4.195760 3.139578 2.474480 4.290839 13 C 2.775986 3.933011 3.367882 3.464201 2.134222 14 H 3.139233 4.858865 3.982183 4.290851 2.474482 15 H 2.964492 3.262104 3.765706 3.805355 1.850677 16 H 3.766127 2.289369 2.963739 1.850675 3.805388 11 12 13 14 15 11 C 0.000000 12 H 1.104115 0.000000 13 C 1.446124 2.161120 0.000000 14 H 2.161123 2.386639 1.104114 0.000000 15 H 2.777083 3.853774 2.146390 3.118789 0.000000 16 H 2.146391 3.118789 2.777092 3.853784 2.147273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124890 3.2786420 2.1695637 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2367698659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000423 0.000000 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856571937556E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.18D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006843878 -0.000068824 -0.002142989 2 6 0.005317001 0.001729821 0.001836832 3 6 0.005317992 -0.001725871 0.001835909 4 6 -0.006845573 0.000063688 -0.002143596 5 1 -0.000540333 0.000003403 -0.000166949 6 1 -0.000376417 -0.000003753 -0.000079316 7 1 -0.000540991 -0.000003792 -0.000167193 8 1 -0.000376243 0.000003487 -0.000079169 9 1 0.000955348 -0.000096201 0.000374090 10 1 0.000955110 0.000096916 0.000374090 11 6 0.001216018 -0.000116792 0.000241800 12 1 0.000168744 0.000059742 0.000022304 13 6 0.001215236 0.000117679 0.000241151 14 1 0.000168546 -0.000059657 0.000022080 15 1 0.000104798 0.000217009 -0.000084356 16 1 0.000104644 -0.000216855 -0.000084688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845573 RMS 0.001928506 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006077289 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99268 # 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 -1.704034 0.664388 -0.329955 2 6 0 0.554666 1.486748 0.587787 3 6 0 0.555956 -1.486519 0.587425 4 6 0 -1.703731 -0.665575 -0.329377 5 1 0 -2.085259 1.258116 0.511724 6 1 0 -1.345268 1.255764 -1.183017 7 1 0 -2.084649 -1.258737 0.512838 8 1 0 -1.344742 -1.257533 -1.181942 9 1 0 0.521495 -2.579571 0.493720 10 1 0 0.519349 2.579801 0.494414 11 6 0 1.239904 -0.722850 -0.273339 12 1 0 1.810602 -1.190725 -1.094838 13 6 0 1.239331 0.723883 -0.273122 14 1 0 1.809757 1.192461 -1.094408 15 1 0 0.014751 1.079132 1.452907 16 1 0 0.015834 -1.079601 1.452743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572985 0.000000 3 C 3.252006 2.973267 0.000000 4 C 1.329964 3.251775 2.573065 0.000000 5 H 1.098302 2.650898 3.809826 2.133917 0.000000 6 H 1.098250 2.607460 3.777464 2.132778 1.849253 7 H 2.133911 3.809106 2.651461 1.098301 2.516853 8 H 2.132781 3.777667 2.606866 1.098251 3.121756 9 H 4.019290 4.067542 1.097602 3.048360 4.639325 10 H 3.048249 1.097602 4.067548 4.019102 2.920810 11 C 3.254905 2.468484 1.338615 2.944726 3.949336 12 H 4.047117 3.402567 2.119348 3.634866 4.873971 13 C 2.944515 1.338616 2.468486 3.255054 3.457497 14 H 3.634554 2.119349 3.402574 4.047490 4.213683 15 H 2.510942 1.098222 2.761255 3.028815 2.308225 16 H 3.029432 2.761274 1.098221 2.510831 3.281010 6 7 8 9 10 6 H 0.000000 7 H 3.121750 0.000000 8 H 2.513297 1.849255 0.000000 9 H 4.583235 2.921807 2.835220 0.000000 10 H 2.836132 4.638482 4.583681 5.159372 0.000000 11 C 3.380169 3.458020 2.791387 2.133520 3.466431 12 H 3.994070 4.214526 3.157253 2.472692 4.290678 13 C 2.791229 3.949349 3.380739 3.466431 2.133521 14 H 3.156905 4.874219 3.995122 4.290687 2.472695 15 H 2.971354 3.279762 3.775004 3.816142 1.850766 16 H 3.775415 2.308146 2.970588 1.850764 3.816169 11 12 13 14 15 11 C 0.000000 12 H 1.104293 0.000000 13 C 1.446733 2.160391 0.000000 14 H 2.160394 2.383186 1.104292 0.000000 15 H 2.779940 3.855948 2.145920 3.118285 0.000000 16 H 2.145922 3.118286 2.779948 3.855957 2.158733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968008 3.2248669 2.1434541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9299358016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000345 0.000000 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846922661985E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.04D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005870061 -0.000046332 -0.001714091 2 6 0.004351669 0.001288174 0.001408519 3 6 0.004352374 -0.001284970 0.001407759 4 6 -0.005871607 0.000041947 -0.001714517 5 1 -0.000490609 0.000000994 -0.000141275 6 1 -0.000342249 -0.000004608 -0.000066387 7 1 -0.000491124 -0.000001333 -0.000141457 8 1 -0.000342188 0.000004356 -0.000066286 9 1 0.000757878 -0.000051881 0.000286877 10 1 0.000757697 0.000052462 0.000286855 11 6 0.001317304 -0.000075218 0.000265415 12 1 0.000172741 0.000046213 0.000033087 13 6 0.001316481 0.000076179 0.000264834 14 1 0.000172524 -0.000046110 0.000032878 15 1 0.000104652 0.000174079 -0.000070951 16 1 0.000104517 -0.000173951 -0.000071257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871607 RMS 0.001619117 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006457453 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24208 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722590 0.664154 -0.335118 2 6 0 0.568062 1.490335 0.591888 3 6 0 0.569354 -1.490097 0.591523 4 6 0 -1.722292 -0.665355 -0.334541 5 1 0 -2.103542 1.258107 0.506472 6 1 0 -1.357927 1.255853 -1.185422 7 1 0 -2.102952 -1.258740 0.507579 8 1 0 -1.357398 -1.257633 -1.184344 9 1 0 0.548494 -2.583979 0.503406 10 1 0 0.546339 2.584227 0.504100 11 6 0 1.244551 -0.723091 -0.272411 12 1 0 1.817632 -1.189170 -1.093487 13 6 0 1.243975 0.724128 -0.272196 14 1 0 1.816778 1.190910 -1.093066 15 1 0 0.017833 1.084399 1.451157 16 1 0 0.018908 -1.084863 1.450984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605571 0.000000 3 C 3.279095 2.980433 0.000000 4 C 1.329508 3.278870 2.605655 0.000000 5 H 1.098261 2.683038 3.834610 2.133625 0.000000 6 H 1.098228 2.631206 3.796339 2.132557 1.848905 7 H 2.133620 3.833906 2.683616 1.098260 2.516847 8 H 2.132560 3.796541 2.630612 1.098229 3.121624 9 H 4.051088 4.075322 1.097624 3.088648 4.668504 10 H 3.088529 1.097623 4.075327 4.050900 2.963186 11 C 3.276020 2.470608 1.338122 2.968055 3.967559 12 H 4.067321 3.403184 2.118493 3.658066 4.891281 13 C 2.967838 1.338123 2.470610 3.276170 3.478121 14 H 3.657743 2.118494 3.403190 4.067690 4.234613 15 H 2.529121 1.098126 2.769688 3.046045 2.328699 16 H 3.046643 2.769705 1.098126 2.529005 3.299455 6 7 8 9 10 6 H 0.000000 7 H 3.121617 0.000000 8 H 2.513486 1.848907 0.000000 9 H 4.607699 2.964193 2.870561 0.000000 10 H 2.871462 4.667671 4.608139 5.168207 0.000000 11 C 3.394510 3.478660 2.808469 2.132907 3.468259 12 H 4.008835 4.235473 3.177067 2.471088 4.290337 13 C 2.808310 3.967585 3.395074 3.468259 2.132909 14 H 3.176712 4.891537 4.009874 4.290344 2.471091 15 H 2.978869 3.298237 3.784473 3.825811 1.850870 16 H 3.784873 2.328634 2.978091 1.850869 3.825832 11 12 13 14 15 11 C 0.000000 12 H 1.104454 0.000000 13 C 1.447219 2.159701 0.000000 14 H 2.159703 2.380079 1.104453 0.000000 15 H 2.782542 3.857927 2.145498 3.117791 0.000000 16 H 2.145500 3.117791 2.782550 3.857936 2.169262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836053 3.1704923 2.1171694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6231754954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838828241191E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005057978 -0.000030416 -0.001356999 2 6 0.003540523 0.000929304 0.001053079 3 6 0.003540998 -0.000926728 0.001052457 4 6 -0.005059379 0.000026657 -0.001357263 5 1 -0.000442421 -0.000000331 -0.000118474 6 1 -0.000308528 -0.000004921 -0.000052870 7 1 -0.000442822 0.000000040 -0.000118603 8 1 -0.000308545 0.000004682 -0.000052801 9 1 0.000588684 -0.000024734 0.000213561 10 1 0.000588541 0.000025199 0.000213527 11 6 0.001406364 -0.000045771 0.000283348 12 1 0.000174391 0.000034815 0.000040420 13 6 0.001405532 0.000046802 0.000282835 14 1 0.000174168 -0.000034697 0.000040225 15 1 0.000100299 0.000133990 -0.000061081 16 1 0.000100174 -0.000133890 -0.000061362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059379 RMS 0.001365710 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006477578 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 3.49145 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741598 0.663948 -0.339935 2 6 0 0.580965 1.493333 0.595449 3 6 0 0.582259 -1.493085 0.595082 4 6 0 -1.741305 -0.665163 -0.339360 5 1 0 -2.123044 1.258044 0.501290 6 1 0 -1.371396 1.255911 -1.187640 7 1 0 -2.122472 -1.258690 0.502392 8 1 0 -1.370867 -1.257702 -1.186560 9 1 0 0.573215 -2.587523 0.511814 10 1 0 0.571052 2.587788 0.512508 11 6 0 1.250358 -0.723282 -0.271238 12 1 0 1.826025 -1.187823 -1.091565 13 6 0 1.249778 0.724324 -0.271025 14 1 0 1.825161 1.189568 -1.091152 15 1 0 0.021295 1.088996 1.449260 16 1 0 0.022362 -1.089455 1.449078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637635 0.000000 3 C 3.305655 2.986418 0.000000 4 C 1.329111 3.305436 2.637724 0.000000 5 H 1.098231 2.715858 3.859555 2.133340 0.000000 6 H 1.098214 2.654711 3.814688 2.132355 1.848639 7 H 2.133334 3.858867 2.716450 1.098230 2.516733 8 H 2.132359 3.814892 2.654120 1.098214 3.121471 9 H 4.081164 4.081721 1.097639 3.126815 4.696627 10 H 3.126687 1.097638 4.081724 4.080976 3.004413 11 C 3.298625 2.472371 1.337708 2.993003 3.987768 12 H 4.089246 3.403644 2.117763 3.683047 4.910661 13 C 2.992779 1.337709 2.472372 3.298776 3.501036 14 H 3.682713 2.117764 3.403648 4.089609 4.257802 15 H 2.547484 1.098049 2.776948 3.063167 2.350620 16 H 3.063746 2.776961 1.098048 2.547362 3.318406 6 7 8 9 10 6 H 0.000000 7 H 3.121465 0.000000 8 H 2.513614 1.848640 0.000000 9 H 4.630513 3.005431 2.903852 0.000000 10 H 2.904738 4.695803 4.630948 5.175312 0.000000 11 C 3.410366 3.501592 2.827409 2.132390 3.469712 12 H 4.025490 4.258680 3.199067 2.469721 4.289901 13 C 2.827247 3.987805 3.410926 3.469712 2.132392 14 H 3.198701 4.910922 4.026516 4.289906 2.469724 15 H 2.986753 3.317216 3.793765 3.834085 1.850977 16 H 3.794151 2.350567 2.985964 1.850976 3.834102 11 12 13 14 15 11 C 0.000000 12 H 1.104594 0.000000 13 C 1.447606 2.159086 0.000000 14 H 2.159087 2.377391 1.104594 0.000000 15 H 2.784791 3.859630 2.145119 3.117329 0.000000 16 H 2.145121 3.117330 2.784797 3.859637 2.178451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730930 3.1156855 2.0907583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3177986457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831998083242E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004386627 -0.000019128 -0.001063819 2 6 0.002871307 0.000648819 0.000763066 3 6 0.002871603 -0.000646761 0.000762549 4 6 -0.004387883 0.000015886 -0.001063943 5 1 -0.000397975 -0.000001050 -0.000098943 6 1 -0.000276951 -0.000004884 -0.000039857 7 1 -0.000398289 0.000000802 -0.000099032 8 1 -0.000277014 0.000004658 -0.000039806 9 1 0.000451339 -0.000010217 0.000155211 10 1 0.000451219 0.000010585 0.000155171 11 6 0.001473157 -0.000024968 0.000294355 12 1 0.000175671 0.000025526 0.000046449 13 6 0.001472343 0.000026057 0.000293897 14 1 0.000175449 -0.000025396 0.000046268 15 1 0.000091386 0.000099130 -0.000055654 16 1 0.000091266 -0.000099057 -0.000055913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387883 RMS 0.001162118 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006156834 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74080 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760996 0.663767 -0.344342 2 6 0 0.593248 1.495732 0.598389 3 6 0 0.594543 -1.495475 0.598020 4 6 0 -1.760710 -0.664996 -0.343767 5 1 0 -2.143629 1.257943 0.496260 6 1 0 -1.385530 1.255949 -1.189565 7 1 0 -2.143074 -1.258602 0.497359 8 1 0 -1.385005 -1.257753 -1.188482 9 1 0 0.595427 -2.590267 0.518881 10 1 0 0.593255 2.590548 0.519573 11 6 0 1.257395 -0.723434 -0.269807 12 1 0 1.835944 -1.186707 -1.088981 13 6 0 1.256812 0.724480 -0.269596 14 1 0 1.835067 1.188459 -1.088577 15 1 0 0.024889 1.092791 1.447029 16 1 0 0.025946 -1.093246 1.446837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668965 0.000000 3 C 3.331507 2.991207 0.000000 4 C 1.328763 3.331294 2.669059 0.000000 5 H 1.098210 2.749085 3.884489 2.133065 0.000000 6 H 1.098206 2.677656 3.832295 2.132174 1.848438 7 H 2.133060 3.883815 2.749689 1.098209 2.516546 8 H 2.132177 3.832502 2.677071 1.098206 3.121312 9 H 4.109333 4.086773 1.097649 3.162627 4.723522 10 H 3.162489 1.097649 4.086776 4.109145 3.044160 11 C 3.322735 2.473773 1.337364 3.019576 4.009947 12 H 4.112993 3.403966 2.117164 3.709911 4.932170 13 C 3.019344 1.337365 2.473774 3.322887 3.526204 14 H 3.709563 2.117165 3.403970 4.113350 4.283288 15 H 2.565630 1.097990 2.782884 3.079794 2.373543 16 H 3.080354 2.782894 1.097990 2.565502 3.337475 6 7 8 9 10 6 H 0.000000 7 H 3.121306 0.000000 8 H 2.513702 1.848439 0.000000 9 H 4.651490 3.045190 2.934756 0.000000 10 H 2.935626 4.722706 4.651922 5.180815 0.000000 11 C 3.427677 3.526774 2.848111 2.131970 3.470832 12 H 4.044080 4.284183 3.223268 2.468620 4.289449 13 C 2.847942 4.009995 3.428235 3.470832 2.131971 14 H 3.222887 4.932434 4.045095 4.289452 2.468622 15 H 2.994584 3.336314 3.802469 3.840819 1.851078 16 H 3.802841 2.373499 2.993785 1.851077 3.840832 11 12 13 14 15 11 C 0.000000 12 H 1.104711 0.000000 13 C 1.447914 2.158569 0.000000 14 H 2.158570 2.375166 1.104711 0.000000 15 H 2.786623 3.861007 2.144781 3.116921 0.000000 16 H 2.144783 3.116922 2.786629 3.861013 2.186037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653426 3.0607876 2.0643220 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0155742388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826171346508E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.37D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003836214 -0.000011151 -0.000826862 2 6 0.002330495 0.000439771 0.000530239 3 6 0.002330658 -0.000438127 0.000529802 4 6 -0.003837326 0.000008330 -0.000826867 5 1 -0.000358523 -0.000001476 -0.000082806 6 1 -0.000248204 -0.000004680 -0.000027914 7 1 -0.000358770 0.000001265 -0.000082863 8 1 -0.000248292 0.000004467 -0.000027874 9 1 0.000345106 -0.000003457 0.000110872 10 1 0.000345002 0.000003746 0.000110833 11 6 0.001512673 -0.000010968 0.000299788 12 1 0.000177070 0.000018407 0.000052280 13 6 0.001511891 0.000012093 0.000299375 14 1 0.000176858 -0.000018267 0.000052111 15 1 0.000078845 0.000071153 -0.000054938 16 1 0.000078730 -0.000071106 -0.000055176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837326 RMS 0.001001345 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005653758 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99014 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780677 0.663608 -0.348284 2 6 0 0.604811 1.497574 0.600647 3 6 0 0.606108 -1.497309 0.600275 4 6 0 -1.780397 -0.664851 -0.347709 5 1 0 -2.165134 1.257820 0.491443 6 1 0 -1.400139 1.255975 -1.191102 7 1 0 -2.164595 -1.258491 0.492540 8 1 0 -1.399618 -1.257792 -1.190015 9 1 0 0.615142 -2.592320 0.524634 10 1 0 0.612962 2.592614 0.525326 11 6 0 1.265640 -0.723554 -0.268116 12 1 0 1.847506 -1.185821 -1.085635 13 6 0 1.265053 0.724606 -0.267908 14 1 0 1.846615 1.187582 -1.085241 15 1 0 0.028291 1.095763 1.444249 16 1 0 0.029337 -1.096214 1.444047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699357 0.000000 3 C 3.356497 2.994884 0.000000 4 C 1.328459 3.356290 2.699456 0.000000 5 H 1.098197 2.782446 3.909266 2.132806 0.000000 6 H 1.098203 2.699733 3.848978 2.132013 1.848290 7 H 2.132802 3.908606 2.783062 1.098196 2.516311 8 H 2.132017 3.849188 2.699156 1.098203 3.121156 9 H 4.135578 4.090614 1.097658 3.196048 4.749169 10 H 3.195899 1.097657 4.090616 4.135388 3.082311 11 C 3.348238 2.474844 1.337080 3.047642 4.033978 12 H 4.138573 3.404181 2.116693 3.738666 4.955788 13 C 3.047401 1.337081 2.474845 3.348391 3.553464 14 H 3.738303 2.116693 3.404183 4.138922 4.311032 15 H 2.583080 1.097950 2.787506 3.095518 2.396918 16 H 3.096059 2.787514 1.097950 2.582944 3.356283 6 7 8 9 10 6 H 0.000000 7 H 3.121151 0.000000 8 H 2.513767 1.848291 0.000000 9 H 4.670598 3.083353 2.963148 0.000000 10 H 2.964002 4.748359 4.671028 5.184935 0.000000 11 C 3.446276 3.554050 2.870350 2.131640 3.471672 12 H 4.064565 4.311945 3.249599 2.467779 4.289040 13 C 2.870172 4.034035 3.446833 3.471672 2.131641 14 H 3.249200 4.956054 4.065570 4.289042 2.467781 15 H 3.001859 3.355148 3.810183 3.846043 1.851168 16 H 3.810539 2.396881 3.001051 1.851167 3.846053 11 12 13 14 15 11 C 0.000000 12 H 1.104806 0.000000 13 C 1.448160 2.158161 0.000000 14 H 2.158162 2.373403 1.104806 0.000000 15 H 2.788036 3.862057 2.144485 3.116577 0.000000 16 H 2.144487 3.116579 2.788040 3.862062 2.191978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602754 3.0062486 2.0379894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7183706436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000059 0.000000 0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821126255637E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003387892 -0.000005501 -0.000638299 2 6 0.001902081 0.000291695 0.000345557 3 6 0.001902154 -0.000290373 0.000345176 4 6 -0.003388861 0.000003021 -0.000638211 5 1 -0.000324584 -0.000001795 -0.000069971 6 1 -0.000222441 -0.000004460 -0.000017240 7 1 -0.000324779 0.000001615 -0.000070002 8 1 -0.000222540 0.000004260 -0.000017205 9 1 0.000266021 -0.000000628 0.000078182 10 1 0.000265928 0.000000856 0.000078145 11 6 0.001525305 -0.000002622 0.000302276 12 1 0.000178144 0.000013402 0.000058279 13 6 0.001524570 0.000003758 0.000301905 14 1 0.000177946 -0.000013255 0.000058118 15 1 0.000064528 0.000050532 -0.000058244 16 1 0.000064420 -0.000050505 -0.000058466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388861 RMS 0.000875823 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005184270 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23948 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800516 0.663468 -0.351731 2 6 0 0.615603 1.498946 0.602192 3 6 0 0.616899 -1.498674 0.601818 4 6 0 -1.800240 -0.664726 -0.351155 5 1 0 -2.187397 1.257682 0.486871 6 1 0 -1.415000 1.255994 -1.192173 7 1 0 -2.186873 -1.258367 0.487966 8 1 0 -1.414485 -1.257825 -1.191083 9 1 0 0.632568 -2.593819 0.529165 10 1 0 0.630381 2.594125 0.529855 11 6 0 1.274993 -0.723649 -0.266174 12 1 0 1.860747 -1.185138 -1.081454 13 6 0 1.274401 0.724708 -0.265967 14 1 0 1.859841 1.186909 -1.081070 15 1 0 0.031190 1.097999 1.440728 16 1 0 0.032225 -1.098447 1.440515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728667 0.000000 3 C 3.380534 2.997620 0.000000 4 C 1.328194 3.380333 2.728771 0.000000 5 H 1.098190 2.815726 3.933801 2.132565 0.000000 6 H 1.098203 2.720684 3.864610 2.131874 1.848184 7 H 2.132561 3.933153 2.816353 1.098189 2.516050 8 H 2.131877 3.864826 2.720114 1.098204 3.121009 9 H 4.160023 4.093452 1.097664 3.227216 4.773684 10 H 3.227055 1.097664 4.093453 4.159833 3.118941 11 C 3.374932 2.475638 1.336847 3.076972 4.059666 12 H 4.165895 3.404315 2.116333 3.769216 4.981413 13 C 3.076722 1.336847 2.475638 3.375086 3.582579 14 H 3.768837 2.116333 3.404316 4.166236 4.340919 15 H 2.599398 1.097925 2.790974 3.110013 2.420221 16 H 3.110535 2.790980 1.097925 2.599255 3.374538 6 7 8 9 10 6 H 0.000000 7 H 3.121004 0.000000 8 H 2.513819 1.848185 0.000000 9 H 4.687921 3.119996 2.989073 0.000000 10 H 2.989909 4.772878 4.688349 5.187944 0.000000 11 C 3.465909 3.583178 2.893803 2.131387 3.472291 12 H 4.086796 4.341850 3.277872 2.467164 4.288700 13 C 2.893614 4.059731 3.466466 3.472291 2.131388 14 H 3.277453 4.981680 4.087791 4.288701 2.467166 15 H 3.008088 3.373428 3.816583 3.849951 1.851246 16 H 3.816922 2.420189 3.007270 1.851245 3.849958 11 12 13 14 15 11 C 0.000000 12 H 1.104881 0.000000 13 C 1.448357 2.157854 0.000000 14 H 2.157854 2.372048 1.104881 0.000000 15 H 2.789078 3.862822 2.144231 3.116301 0.000000 16 H 2.144233 3.116302 2.789082 3.862826 2.196447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576622 2.9525262 2.0118853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4277438990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816684244664E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003023720 -0.000001430 -0.000490111 2 6 0.001567864 0.000191566 0.000199946 3 6 0.001567874 -0.000190487 0.000199603 4 6 -0.003024556 -0.000000774 -0.000489947 5 1 -0.000296094 -0.000002117 -0.000060173 6 1 -0.000199550 -0.000004336 -0.000007792 7 1 -0.000296249 0.000001959 -0.000060185 8 1 -0.000199649 0.000004150 -0.000007757 9 1 0.000208527 0.000000523 0.000054313 10 1 0.000208444 -0.000000342 0.000054281 11 6 0.001515434 0.000001127 0.000304098 12 1 0.000178219 0.000010264 0.000064429 13 6 0.001514751 -0.000000002 0.000303761 14 1 0.000178040 -0.000010112 0.000064275 15 1 0.000050382 0.000036556 -0.000064266 16 1 0.000050284 -0.000036546 -0.000064474 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024556 RMS 0.000778077 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919228 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.48883 # 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 -1.820394 0.663345 -0.354682 2 6 0 0.625621 1.499956 0.603030 3 6 0 0.626918 -1.499677 0.602653 4 6 0 -1.820124 -0.664617 -0.354105 5 1 0 -2.210285 1.257540 0.482535 6 1 0 -1.429888 1.256009 -1.192724 7 1 0 -2.209774 -1.258238 0.483632 8 1 0 -1.429380 -1.257855 -1.191630 9 1 0 0.648019 -2.594905 0.532584 10 1 0 0.645823 2.595222 0.533273 11 6 0 1.285305 -0.723724 -0.263989 12 1 0 1.875603 -1.184617 -1.076406 13 6 0 1.284709 0.724791 -0.263785 14 1 0 1.874681 1.186400 -1.076032 15 1 0 0.033354 1.099653 1.436329 16 1 0 0.034376 -1.100100 1.436106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756832 0.000000 3 C 3.403600 2.999633 0.000000 4 C 1.327963 3.403404 2.756941 0.000000 5 H 1.098187 2.848798 3.958079 2.132342 0.000000 6 H 1.098207 2.740322 3.879128 2.131753 1.848111 7 H 2.132338 3.957443 2.849435 1.098187 2.515778 8 H 2.131756 3.879350 2.739761 1.098207 3.120874 9 H 4.182882 4.095529 1.097671 3.256372 4.797264 10 H 3.256200 1.097670 4.095530 4.182689 3.154254 11 C 3.402581 2.476219 1.336654 3.107299 4.086791 12 H 4.194788 3.404393 2.116061 3.801384 5.008883 13 C 3.107041 1.336655 2.476219 3.402735 3.613281 14 H 3.800988 2.116062 3.404394 4.195120 4.372772 15 H 2.614281 1.097912 2.793537 3.123089 2.443065 16 H 3.123593 2.793542 1.097912 2.614129 3.392088 6 7 8 9 10 6 H 0.000000 7 H 3.120869 0.000000 8 H 2.513864 1.848111 0.000000 9 H 4.703608 3.155322 3.012673 0.000000 10 H 3.013492 4.796462 4.704036 5.190127 0.000000 11 C 3.486283 3.613892 2.918103 2.131193 3.472746 12 H 4.110530 4.373721 3.307802 2.466723 4.288427 13 C 2.917903 4.086862 3.486841 3.472746 2.131194 14 H 3.307362 5.009149 4.111516 4.288428 2.466725 15 H 3.012880 3.391003 3.821466 3.852834 1.851312 16 H 3.821788 2.443036 3.012053 1.851311 3.852840 11 12 13 14 15 11 C 0.000000 12 H 1.104941 0.000000 13 C 1.448516 2.157625 0.000000 14 H 2.157626 2.371017 1.104941 0.000000 15 H 2.789834 3.863368 2.144015 3.116082 0.000000 16 H 2.144017 3.116083 2.789837 3.863371 2.199753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571809 2.8999995 1.9861102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1447120544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812708072966E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002727167 0.000001634 -0.000374453 2 6 0.001309124 0.000126043 0.000085235 3 6 0.001309094 -0.000125145 0.000084917 4 6 -0.002727873 -0.000003616 -0.000374230 5 1 -0.000272557 -0.000002503 -0.000053053 6 1 -0.000179290 -0.000004376 0.000000617 7 1 -0.000272681 0.000002363 -0.000053050 8 1 -0.000179381 0.000004204 0.000000654 9 1 0.000167037 0.000001019 0.000036762 10 1 0.000166964 -0.000000872 0.000036735 11 6 0.001489118 0.000001425 0.000306336 12 1 0.000176874 0.000008603 0.000070567 13 6 0.001488494 -0.000000326 0.000306033 14 1 0.000176716 -0.000008449 0.000070417 15 1 0.000037808 0.000027796 -0.000071645 16 1 0.000037721 -0.000027799 -0.000071842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727873 RMS 0.000701450 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005072874 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73820 # 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 -1.840220 0.663237 -0.357157 2 6 0 0.634905 1.500710 0.603191 3 6 0 0.636202 -1.500424 0.602811 4 6 0 -1.839955 -0.664523 -0.356579 5 1 0 -2.233707 1.257398 0.478401 6 1 0 -1.444597 1.256022 -1.192718 7 1 0 -2.233207 -1.258108 0.479499 8 1 0 -1.444095 -1.257882 -1.191620 9 1 0 0.661823 -2.595704 0.535007 10 1 0 0.659620 2.596030 0.535695 11 6 0 1.296416 -0.723784 -0.261577 12 1 0 1.891940 -1.184212 -1.070501 13 6 0 1.295815 0.724860 -0.261375 14 1 0 1.891002 1.186008 -1.070137 15 1 0 0.034656 1.100894 1.430991 16 1 0 0.035666 -1.101339 1.430756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.783860 0.000000 3 C 3.425731 3.001134 0.000000 4 C 1.327760 3.425540 2.783974 0.000000 5 H 1.098188 2.881616 3.982140 2.132139 0.000000 6 H 1.098213 2.758531 3.892511 2.131650 1.848063 7 H 2.132135 3.981513 2.882262 1.098188 2.515507 8 H 2.131652 3.892739 2.757978 1.098214 3.120752 9 H 4.204387 4.097070 1.097676 3.283790 4.820134 10 H 3.283607 1.097676 4.097070 4.204192 3.188504 11 C 3.430954 2.476650 1.336494 3.138369 4.115145 12 H 4.225038 3.404436 2.115854 3.834944 5.038007 13 C 3.138102 1.336495 2.476650 3.431108 3.645324 14 H 3.834533 2.115855 3.404437 4.225360 4.406392 15 H 2.627580 1.097910 2.795459 3.134688 2.465236 16 H 3.135173 2.795463 1.097910 2.627419 3.408911 6 7 8 9 10 6 H 0.000000 7 H 3.120748 0.000000 8 H 2.513904 1.848063 0.000000 9 H 4.717821 3.189583 3.034122 0.000000 10 H 3.034924 4.819335 4.718249 5.191734 0.000000 11 C 3.507109 3.645948 2.942897 2.131041 3.473085 12 H 4.135476 4.407357 3.339045 2.466405 4.288206 13 C 2.942685 4.115222 3.507668 3.473084 2.131042 14 H 3.338585 5.038271 4.136451 4.288206 2.466406 15 H 3.015974 3.407848 3.824737 3.854991 1.851369 16 H 3.825042 2.465208 3.015138 1.851368 3.854996 11 12 13 14 15 11 C 0.000000 12 H 1.104989 0.000000 13 C 1.448644 2.157454 0.000000 14 H 2.157454 2.370221 1.104989 0.000000 15 H 2.790389 3.863764 2.143834 3.115911 0.000000 16 H 2.143835 3.115913 2.790392 3.863767 2.202233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584922 2.8489296 1.9607350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8697727115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809095685910E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002483751 0.000004112 -0.000284200 2 6 0.001108642 0.000083591 -0.000005371 3 6 0.001108579 -0.000082827 -0.000005674 4 6 -0.002484334 -0.000005915 -0.000283931 5 1 -0.000253249 -0.000003004 -0.000048227 6 1 -0.000161353 -0.000004612 0.000008245 7 1 -0.000253346 0.000002876 -0.000048213 8 1 -0.000161433 0.000004454 0.000008285 9 1 0.000136875 0.000001250 0.000023667 10 1 0.000136812 -0.000001130 0.000023644 11 6 0.001452142 -0.000000626 0.000309040 12 1 0.000174056 0.000007988 0.000076497 13 6 0.001451576 0.000001687 0.000308766 14 1 0.000173921 -0.000007834 0.000076351 15 1 0.000027468 0.000022670 -0.000079344 16 1 0.000027395 -0.000022681 -0.000079533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484334 RMS 0.000640512 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005723431 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98759 # 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 -1.859928 0.663141 -0.359191 2 6 0 0.643515 1.501292 0.602720 3 6 0 0.644812 -1.501000 0.602338 4 6 0 -1.859667 -0.664442 -0.358610 5 1 0 -2.257615 1.257261 0.474412 6 1 0 -1.458950 1.256032 -1.192130 7 1 0 -2.257125 -1.257984 0.475513 8 1 0 -1.458454 -1.257908 -1.191027 9 1 0 0.674274 -2.596312 0.536546 10 1 0 0.672064 2.596646 0.537232 11 6 0 1.308173 -0.723833 -0.258951 12 1 0 1.909581 -1.183887 -1.063780 13 6 0 1.307568 0.724917 -0.258751 14 1 0 1.908628 1.185696 -1.063425 15 1 0 0.035060 1.101863 1.424702 16 1 0 0.036058 -1.102308 1.424457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809804 0.000000 3 C 3.446993 3.002293 0.000000 4 C 1.327583 3.446808 2.809922 0.000000 5 H 1.098192 2.914202 4.006052 2.131954 0.000000 6 H 1.098222 2.775248 3.904760 2.131560 1.848034 7 H 2.131951 4.005434 2.914855 1.098192 2.515245 8 H 2.131563 3.904995 2.774703 1.098222 3.120644 9 H 4.224755 4.098254 1.097681 3.309726 4.842505 10 H 3.309532 1.097681 4.098254 4.224558 3.221943 11 C 3.459856 2.476980 1.336359 3.169964 4.144562 12 H 4.256425 3.404458 2.115691 3.869667 5.068605 13 C 3.169689 1.336359 2.476979 3.460009 3.678511 14 H 3.869240 2.115692 3.404458 4.256738 4.441581 15 H 2.639267 1.097914 2.796958 3.144841 2.486676 16 H 3.145310 2.796961 1.097915 2.639096 3.425068 6 7 8 9 10 6 H 0.000000 7 H 3.120640 0.000000 8 H 2.513940 1.848035 0.000000 9 H 4.730699 3.223034 3.053582 0.000000 10 H 3.054368 4.841707 4.731128 5.192958 0.000000 11 C 3.528124 3.679145 2.967865 2.130920 3.473344 12 H 4.161331 4.442562 3.371250 2.466165 4.288020 13 C 2.967642 4.144644 3.528683 3.473344 2.130920 14 H 3.370770 5.068866 4.162297 4.288020 2.466166 15 H 3.017225 3.424025 3.826374 3.856671 1.851419 16 H 3.826663 2.486648 3.016378 1.851419 3.856674 11 12 13 14 15 11 C 0.000000 12 H 1.105030 0.000000 13 C 1.448750 2.157319 0.000000 14 H 2.157319 2.369583 1.105030 0.000000 15 H 2.790818 3.864068 2.143683 3.115776 0.000000 16 H 2.143684 3.115777 2.790821 3.864071 2.204171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612954 2.7994634 1.9358064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6030575233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000316 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805772569381E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002281438 0.000006319 -0.000213316 2 6 0.000951988 0.000055510 -0.000077297 3 6 0.000951899 -0.000054844 -0.000077590 4 6 -0.002281905 -0.000007976 -0.000213013 5 1 -0.000237391 -0.000003659 -0.000045359 6 1 -0.000145403 -0.000005068 0.000015373 7 1 -0.000237466 0.000003538 -0.000045335 8 1 -0.000145471 0.000004924 0.000015416 9 1 0.000114541 0.000001377 0.000013750 10 1 0.000114488 -0.000001275 0.000013731 11 6 0.001409008 -0.000004110 0.000311787 12 1 0.000169966 0.000008038 0.000082056 13 6 0.001408504 0.000005129 0.000311542 14 1 0.000169852 -0.000007887 0.000081915 15 1 0.000019445 0.000019849 -0.000086739 16 1 0.000019385 -0.000019865 -0.000086920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281905 RMS 0.000591102 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006729959 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.23700 # 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 -1.879476 0.663056 -0.360819 2 6 0 0.651518 1.501764 0.601670 3 6 0 0.652813 -1.501467 0.601285 4 6 0 -1.879219 -0.664371 -0.360236 5 1 0 -2.281998 1.257131 0.470500 6 1 0 -1.472794 1.256040 -1.190938 7 1 0 -2.281516 -1.257866 0.471605 8 1 0 -1.472303 -1.257930 -1.189829 9 1 0 0.685613 -2.596795 0.537301 10 1 0 0.683397 2.597137 0.537987 11 6 0 1.320446 -0.723872 -0.256128 12 1 0 1.928346 -1.183613 -1.056294 13 6 0 1.319836 0.724965 -0.255931 14 1 0 1.927377 1.185437 -1.055949 15 1 0 0.034592 1.102663 1.417489 16 1 0 0.035577 -1.103109 1.417233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834739 0.000000 3 C 3.467462 3.003231 0.000000 4 C 1.327427 3.467280 2.834861 0.000000 5 H 1.098199 2.946619 4.029898 2.131788 0.000000 6 H 1.098233 2.790434 3.915879 2.131484 1.848022 7 H 2.131785 4.029289 2.947278 1.098199 2.514997 8 H 2.131486 3.916120 2.789895 1.098233 3.120549 9 H 4.244164 4.099206 1.097686 3.334396 4.864557 10 H 3.334192 1.097685 4.099207 4.243965 3.254802 11 C 3.489130 2.477244 1.336243 3.201910 4.174920 12 H 4.288750 3.404466 2.115558 3.905337 5.100522 13 C 3.201629 1.336243 2.477244 3.489282 3.712696 14 H 3.904897 2.115558 3.404466 4.289053 4.478172 15 H 2.649394 1.097925 2.798192 3.153630 2.507436 16 H 3.154083 2.798194 1.097926 2.649214 3.440667 6 7 8 9 10 6 H 0.000000 7 H 3.120545 0.000000 8 H 2.513970 1.848023 0.000000 9 H 4.742348 3.255903 3.071179 0.000000 10 H 3.071951 4.863761 4.742777 5.193933 0.000000 11 C 3.549099 3.713338 2.992734 2.130818 3.473550 12 H 4.187814 4.479166 3.404081 2.465971 4.287856 13 C 2.992501 4.175005 3.549659 3.473550 2.130819 14 H 3.403582 5.100778 4.188770 4.287855 2.465972 15 H 3.016558 3.439644 3.826387 3.858050 1.851466 16 H 3.826659 2.507406 3.015700 1.851466 3.858052 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 C 1.448837 2.157206 0.000000 14 H 2.157206 2.369050 1.105066 0.000000 15 H 2.791172 3.864320 2.143558 3.115668 0.000000 16 H 2.143559 3.115669 2.791174 3.864322 2.205772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653548 2.7516601 1.9113547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3444992817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802684618565E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110642 0.000008499 -0.000156967 2 6 0.000827856 0.000035953 -0.000134836 3 6 0.000827740 -0.000035360 -0.000135122 4 6 -0.002110996 -0.000010036 -0.000156639 5 1 -0.000224263 -0.000004510 -0.000044190 6 1 -0.000131118 -0.000005766 0.000022294 7 1 -0.000224318 0.000004393 -0.000044160 8 1 -0.000131171 0.000005637 0.000022340 9 1 0.000097585 0.000001479 0.000006140 10 1 0.000097544 -0.000001392 0.000006125 11 6 0.001362787 -0.000008365 0.000314157 12 1 0.000164894 0.000008468 0.000087148 13 6 0.001362344 0.000009341 0.000313938 14 1 0.000164803 -0.000008321 0.000087012 15 1 0.000013500 0.000018376 -0.000093535 16 1 0.000013455 -0.000018394 -0.000093707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110996 RMS 0.000550149 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008058727 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48641 # 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 -1.898836 0.662980 -0.362080 2 6 0 0.658976 1.502164 0.600091 3 6 0 0.660271 -1.501862 0.599703 4 6 0 -1.898582 -0.664309 -0.361494 5 1 0 -2.306871 1.257009 0.466591 6 1 0 -1.485996 1.256045 -1.189113 7 1 0 -2.306396 -1.257758 0.467701 8 1 0 -1.485510 -1.257949 -1.187998 9 1 0 0.696026 -2.597197 0.537367 10 1 0 0.693805 2.597546 0.538053 11 6 0 1.333129 -0.723903 -0.253126 12 1 0 1.948065 -1.183374 -1.048099 13 6 0 1.332515 0.725006 -0.252931 14 1 0 1.947082 1.185213 -1.047763 15 1 0 0.033307 1.103357 1.409390 16 1 0 0.034281 -1.103805 1.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858742 0.000000 3 C 3.487204 3.004026 0.000000 4 C 1.327289 3.487027 2.858867 0.000000 5 H 1.098207 2.978955 4.053766 2.131639 0.000000 6 H 1.098247 2.804056 3.925859 2.131417 1.848024 7 H 2.131637 4.053163 2.979618 1.098207 2.514767 8 H 2.131419 3.926106 2.803523 1.098247 3.120467 9 H 4.262753 4.100008 1.097690 3.357975 4.886441 10 H 3.357763 1.097690 4.100008 4.262552 3.287279 11 C 3.518652 2.477466 1.336142 3.234076 4.206139 12 H 4.321839 3.404467 2.115443 3.941769 5.133637 13 C 3.233789 1.336142 2.477466 3.518803 3.747782 14 H 3.941316 2.115443 3.404467 4.322132 4.516031 15 H 2.658047 1.097940 2.799257 3.161149 2.527629 16 H 3.161587 2.799259 1.097941 2.657857 3.455836 6 7 8 9 10 6 H 0.000000 7 H 3.120463 0.000000 8 H 2.513994 1.848024 0.000000 9 H 4.752833 3.288387 3.086999 0.000000 10 H 3.087759 4.885644 4.753262 5.194743 0.000000 11 C 3.569836 3.748431 3.017269 2.130730 3.473719 12 H 4.214667 4.517036 3.437232 2.465806 4.287704 13 C 3.017026 4.206226 3.570396 3.473719 2.130730 14 H 3.436717 5.133889 4.215613 4.287703 2.465807 15 H 3.013936 3.454830 3.824786 3.859238 1.851509 16 H 3.825044 2.527597 3.013065 1.851509 3.859240 11 12 13 14 15 11 C 0.000000 12 H 1.105098 0.000000 13 C 1.448910 2.157107 0.000000 14 H 2.157107 2.368587 1.105098 0.000000 15 H 2.791483 3.864542 2.143455 3.115580 0.000000 16 H 2.143456 3.115581 2.791484 3.864544 2.207162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704999 2.7055223 1.8873987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0939559389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799792369836E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001963949 0.000010858 -0.000111422 2 6 0.000727765 0.000021324 -0.000181377 3 6 0.000727621 -0.000020784 -0.000181659 4 6 -0.001964197 -0.000012296 -0.000111076 5 1 -0.000213250 -0.000005610 -0.000044563 6 1 -0.000118209 -0.000006742 0.000029304 7 1 -0.000213288 0.000005492 -0.000044527 8 1 -0.000118249 0.000006629 0.000029352 9 1 0.000084352 0.000001598 0.000000226 10 1 0.000084320 -0.000001523 0.000000216 11 6 0.001315376 -0.000012968 0.000315908 12 1 0.000159121 0.000009097 0.000091746 13 6 0.001314999 0.000013899 0.000315716 14 1 0.000159049 -0.000008957 0.000091616 15 1 0.000009288 0.000017649 -0.000099649 16 1 0.000009252 -0.000017666 -0.000099812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964197 RMS 0.000515441 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009676394 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73584 # 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 -1.917992 0.662912 -0.363002 2 6 0 0.665947 1.502515 0.598028 3 6 0 0.667240 -1.502207 0.597636 4 6 0 -1.917740 -0.664255 -0.362413 5 1 0 -2.332275 1.256897 0.462607 6 1 0 -1.498433 1.256046 -1.186618 7 1 0 -2.331804 -1.257660 0.463723 8 1 0 -1.497949 -1.257964 -1.185497 9 1 0 0.705653 -2.597542 0.536822 10 1 0 0.703428 2.597898 0.537508 11 6 0 1.346136 -0.723929 -0.249961 12 1 0 1.968588 -1.183159 -1.039243 13 6 0 1.345519 0.725041 -0.249767 14 1 0 1.967592 1.185013 -1.038916 15 1 0 0.031272 1.103982 1.400445 16 1 0 0.032235 -1.104431 1.400169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.881883 0.000000 3 C 3.506279 3.004723 0.000000 4 C 1.327168 3.506105 2.882009 0.000000 5 H 1.098216 3.011312 4.077742 2.131507 0.000000 6 H 1.098263 2.816069 3.934675 2.131359 1.848037 7 H 2.131505 4.077145 3.011976 1.098216 2.514556 8 H 2.131361 3.934927 2.815539 1.098263 3.120396 9 H 4.280627 4.100706 1.097694 3.380594 4.908280 10 H 3.380374 1.097694 4.100706 4.280423 3.319546 11 C 3.548329 2.477659 1.336053 3.266358 4.238175 12 H 4.355547 3.404464 2.115343 3.978807 5.167867 13 C 3.266066 1.336053 2.477658 3.548478 3.783717 14 H 3.978343 2.115343 3.404464 4.355830 4.555063 15 H 2.665318 1.097959 2.800210 3.167487 2.547406 16 H 3.167911 2.800212 1.097960 2.665118 3.470705 6 7 8 9 10 6 H 0.000000 7 H 3.120393 0.000000 8 H 2.514011 1.848037 0.000000 9 H 4.762183 3.320659 3.101083 0.000000 10 H 3.101833 4.907484 4.762613 5.195441 0.000000 11 C 3.590153 3.784370 3.041256 2.130651 3.473862 12 H 4.241659 4.556076 3.470427 2.465658 4.287560 13 C 3.041006 4.238264 3.590712 3.473861 2.130651 14 H 3.469898 5.168112 4.242594 4.287559 2.465658 15 H 3.009322 3.469715 3.821570 3.860300 1.851551 16 H 3.821814 2.547369 3.008438 1.851551 3.860301 11 12 13 14 15 11 C 0.000000 12 H 1.105127 0.000000 13 C 1.448970 2.157016 0.000000 14 H 2.157016 2.368172 1.105127 0.000000 15 H 2.791767 3.864749 2.143371 3.115507 0.000000 16 H 2.143372 3.115509 2.791768 3.864751 2.208413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766156 2.6610221 1.8639508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8512871934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797066666774E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001835750 0.000013591 -0.000073866 2 6 0.000645507 0.000009557 -0.000219590 3 6 0.000645334 -0.000009056 -0.000219867 4 6 -0.001835893 -0.000014944 -0.000073509 5 1 -0.000203840 -0.000007026 -0.000046422 6 1 -0.000106454 -0.000008054 0.000036705 7 1 -0.000203862 0.000006903 -0.000046381 8 1 -0.000106481 0.000007957 0.000036755 9 1 0.000073737 0.000001751 -0.000004435 10 1 0.000073717 -0.000001685 -0.000004441 11 6 0.001267869 -0.000017673 0.000316988 12 1 0.000152864 0.000009818 0.000095876 13 6 0.001267553 0.000018560 0.000316821 14 1 0.000152812 -0.000009685 0.000095754 15 1 0.000006456 0.000017321 -0.000105116 16 1 0.000006431 -0.000017335 -0.000105269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835893 RMS 0.000485398 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011577116 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98527 # 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 -1.936930 0.662852 -0.363612 2 6 0 0.672475 1.502829 0.595515 3 6 0 0.673766 -1.502517 0.595120 4 6 0 -1.936679 -0.664209 -0.363019 5 1 0 -2.358267 1.256794 0.458466 6 1 0 -1.509979 1.256045 -1.183404 7 1 0 -2.357799 -1.257572 0.459588 8 1 0 -1.509497 -1.257975 -1.182275 9 1 0 0.714599 -2.597846 0.535732 10 1 0 0.712371 2.598209 0.536418 11 6 0 1.359399 -0.723949 -0.246645 12 1 0 1.989789 -1.182963 -1.029768 13 6 0 1.358779 0.725072 -0.246452 14 1 0 1.988782 1.184832 -1.029449 15 1 0 0.028551 1.104555 1.390690 16 1 0 0.029504 -1.105006 1.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904217 0.000000 3 C 3.524730 3.005346 0.000000 4 C 1.327061 3.524560 2.904344 0.000000 5 H 1.098228 3.043799 4.101914 2.131390 0.000000 6 H 1.098282 2.826404 3.942278 2.131309 1.848061 7 H 2.131388 4.101322 3.044463 1.098228 2.514366 8 H 2.131311 3.942534 2.825876 1.098282 3.120337 9 H 4.297858 4.101327 1.097698 3.402350 4.930185 10 H 3.402125 1.097698 4.101327 4.297653 3.351759 11 C 3.578084 2.477830 1.335975 3.298673 4.271015 12 H 4.389752 3.404458 2.115253 4.016318 5.203157 13 C 3.298378 1.335975 2.477829 3.578230 3.820481 14 H 4.015846 2.115253 3.404458 4.390026 4.595205 15 H 2.671291 1.097981 2.801082 3.172720 2.566928 16 H 3.173131 2.801083 1.097982 2.671080 3.485407 6 7 8 9 10 6 H 0.000000 7 H 3.120334 0.000000 8 H 2.514020 1.848061 0.000000 9 H 4.770393 3.352874 3.113424 0.000000 10 H 3.114166 4.929390 4.770824 5.196055 0.000000 11 C 3.609879 3.821136 3.064499 2.130579 3.473984 12 H 4.268576 4.596223 3.503411 2.465521 4.287422 13 C 3.064243 4.271103 3.610436 3.473984 2.130580 14 H 3.502871 5.203396 4.269499 4.287422 2.465521 15 H 3.002663 3.484431 3.816712 3.861268 1.851592 16 H 3.816944 2.566887 3.001766 1.851592 3.861270 11 12 13 14 15 11 C 0.000000 12 H 1.105155 0.000000 13 C 1.449021 2.156931 0.000000 14 H 2.156931 2.367795 1.105154 0.000000 15 H 2.792034 3.864946 2.143304 3.115449 0.000000 16 H 2.143305 3.115450 2.792035 3.864948 2.209562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836286 2.6181197 1.8410194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6163981760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794485517333E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001721851 0.000016905 -0.000042207 2 6 0.000576597 -0.000000483 -0.000251555 3 6 0.000576394 0.000000954 -0.000251827 4 6 -0.001721894 -0.000018185 -0.000041845 5 1 -0.000195607 -0.000008846 -0.000049810 6 1 -0.000095701 -0.000009781 0.000044821 7 1 -0.000195615 0.000008715 -0.000049766 8 1 -0.000095715 0.000009704 0.000044873 9 1 0.000065001 0.000001938 -0.000008176 10 1 0.000064992 -0.000001879 -0.000008179 11 6 0.001220854 -0.000022355 0.000317461 12 1 0.000146285 0.000010575 0.000099595 13 6 0.001220603 0.000023199 0.000317318 14 1 0.000146251 -0.000010451 0.000099483 15 1 0.000004712 0.000017209 -0.000110022 16 1 0.000004695 -0.000017219 -0.000110164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721894 RMS 0.000458906 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013795667 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.23470 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955637 0.662797 -0.363926 2 6 0 0.678596 1.503113 0.592580 3 6 0 0.679885 -1.502796 0.592183 4 6 0 -1.955386 -0.664168 -0.363329 5 1 0 -2.384920 1.256701 0.454076 6 1 0 -1.520506 1.256039 -1.179400 7 1 0 -2.384452 -1.257495 0.455206 8 1 0 -1.520023 -1.257982 -1.178264 9 1 0 0.722942 -2.598117 0.534146 10 1 0 0.720712 2.598486 0.534832 11 6 0 1.372862 -0.723966 -0.243190 12 1 0 2.011562 -1.182781 -1.019704 13 6 0 1.372240 0.725099 -0.242999 14 1 0 2.010545 1.184667 -1.019392 15 1 0 0.025203 1.105087 1.380152 16 1 0 0.026146 -1.105540 1.379857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925785 0.000000 3 C 3.542586 3.005910 0.000000 4 C 1.326966 3.542419 2.925911 0.000000 5 H 1.098241 3.076530 4.126370 2.131288 0.000000 6 H 1.098304 2.834962 3.948595 2.131265 1.848095 7 H 2.131286 4.125784 3.077190 1.098241 2.514196 8 H 2.131267 3.948856 2.834433 1.098305 3.120290 9 H 4.314497 4.101886 1.097702 3.423311 4.952256 10 H 3.423083 1.097702 4.101886 4.314291 3.384060 11 C 3.607852 2.477983 1.335905 3.330952 4.304666 12 H 4.424350 3.404451 2.115172 4.054191 5.239481 13 C 3.330656 1.335905 2.477983 3.607996 3.858078 14 H 4.053712 2.115172 3.404451 4.424615 4.636422 15 H 2.676033 1.098006 2.801886 3.176905 2.586368 16 H 3.177304 2.801887 1.098007 2.675813 3.500070 6 7 8 9 10 6 H 0.000000 7 H 3.120287 0.000000 8 H 2.514021 1.848096 0.000000 9 H 4.777428 3.385174 3.123972 0.000000 10 H 3.124710 4.951461 4.777859 5.196603 0.000000 11 C 3.628841 3.858733 3.086798 2.130514 3.474091 12 H 4.295213 4.637443 3.535943 2.465393 4.287290 13 C 3.086539 4.304753 3.629396 3.474090 2.130514 14 H 3.535395 5.239713 4.296124 4.287290 2.465394 15 H 2.993879 3.499108 3.810159 3.862162 1.851631 16 H 3.810379 2.586320 2.992968 1.851631 3.862163 11 12 13 14 15 11 C 0.000000 12 H 1.105180 0.000000 13 C 1.449065 2.156852 0.000000 14 H 2.156852 2.367449 1.105180 0.000000 15 H 2.792287 3.865136 2.143250 3.115402 0.000000 16 H 2.143252 3.115403 2.792288 3.865138 2.210628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914961 2.5767747 1.8186114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3892656039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792031846275E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619158 0.000021038 -0.000014897 2 6 0.000517809 -0.000009409 -0.000278878 3 6 0.000517577 0.000009858 -0.000279143 4 6 -0.001619105 -0.000022254 -0.000014536 5 1 -0.000188175 -0.000011186 -0.000054875 6 1 -0.000085886 -0.000012039 0.000054012 7 1 -0.000188171 0.000011044 -0.000054827 8 1 -0.000085888 0.000011982 0.000054065 9 1 0.000057646 0.000002150 -0.000011244 10 1 0.000057647 -0.000002097 -0.000011242 11 6 0.001174645 -0.000026967 0.000317447 12 1 0.000139493 0.000011344 0.000102972 13 6 0.001174457 0.000027768 0.000317330 14 1 0.000139475 -0.000011230 0.000102870 15 1 0.000003822 0.000017220 -0.000114464 16 1 0.000003812 -0.000017223 -0.000114592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619158 RMS 0.000435187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016414671 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48414 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974097 0.662749 -0.363956 2 6 0 0.684338 1.503372 0.589243 3 6 0 0.685624 -1.503051 0.588842 4 6 0 -1.973845 -0.664133 -0.363355 5 1 0 -2.412320 1.256617 0.449338 6 1 0 -1.529871 1.256031 -1.174518 7 1 0 -2.411850 -1.257428 0.450475 8 1 0 -1.529386 -1.257983 -1.173374 9 1 0 0.730738 -2.598360 0.532101 10 1 0 0.728508 2.598735 0.532789 11 6 0 1.386477 -0.723980 -0.239607 12 1 0 2.033814 -1.182614 -1.009077 13 6 0 1.385853 0.725122 -0.239417 14 1 0 2.032788 1.184515 -1.008772 15 1 0 0.021276 1.105582 1.368852 16 1 0 0.022210 -1.106037 1.368548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.946610 0.000000 3 C 3.559864 3.006423 0.000000 4 C 1.326882 3.559699 2.946734 0.000000 5 H 1.098256 3.109623 4.151203 2.131200 0.000000 6 H 1.098331 2.841610 3.953528 2.131227 1.848141 7 H 2.131198 4.150621 3.110277 1.098256 2.514046 8 H 2.131228 3.953792 2.841080 1.098332 3.120253 9 H 4.330575 4.102393 1.097706 3.443522 4.974587 10 H 3.443293 1.097706 4.102393 4.330369 3.416584 11 C 3.637573 2.478122 1.335842 3.363132 4.339155 12 H 4.459248 3.404443 2.115098 4.092323 5.276830 13 C 3.362836 1.335842 2.478122 3.637714 3.896536 14 H 4.091841 2.115098 3.404443 4.459504 4.678705 15 H 2.679596 1.098034 2.802631 3.180085 2.605898 16 H 3.180474 2.802632 1.098034 2.679366 3.514828 6 7 8 9 10 6 H 0.000000 7 H 3.120251 0.000000 8 H 2.514014 1.848142 0.000000 9 H 4.783223 3.417692 3.132637 0.000000 10 H 3.133373 4.973793 4.783654 5.197096 0.000000 11 C 3.646859 3.897187 3.107947 2.130453 3.474184 12 H 4.321366 4.679724 3.567781 2.465274 4.287164 13 C 3.107688 4.339240 3.647410 3.474184 2.130453 14 H 3.567229 5.277054 4.322265 4.287164 2.465274 15 H 2.982854 3.513878 3.801829 3.862988 1.851670 16 H 3.802039 2.605844 2.981929 1.851670 3.862989 11 12 13 14 15 11 C 0.000000 12 H 1.105204 0.000000 13 C 1.449102 2.156777 0.000000 14 H 2.156777 2.367130 1.105204 0.000000 15 H 2.792528 3.865320 2.143210 3.115367 0.000000 16 H 2.143211 3.115368 2.792529 3.865321 2.211620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1001976 2.5369533 1.7967347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1699526277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789691890229E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525416 0.000026283 0.000009196 2 6 0.000466843 -0.000017560 -0.000302770 3 6 0.000466583 0.000017993 -0.000303026 4 6 -0.001525268 -0.000027441 0.000009553 5 1 -0.000181185 -0.000014199 -0.000061866 6 1 -0.000077038 -0.000014980 0.000064685 7 1 -0.000181171 0.000014043 -0.000061815 8 1 -0.000077031 0.000014947 0.000064739 9 1 0.000051329 0.000002380 -0.000013822 10 1 0.000051341 -0.000002332 -0.000013816 11 6 0.001129402 -0.000031494 0.000317072 12 1 0.000132565 0.000012114 0.000106068 13 6 0.001129276 0.000032255 0.000316981 14 1 0.000132562 -0.000012012 0.000105979 15 1 0.000003606 0.000017306 -0.000118523 16 1 0.000003602 -0.000017302 -0.000118635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525416 RMS 0.000413705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019572093 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73358 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992292 0.662705 -0.363709 2 6 0 0.689719 1.503608 0.585517 3 6 0 0.691002 -1.503282 0.585113 4 6 0 -1.992037 -0.664103 -0.363104 5 1 0 -2.440563 1.256543 0.444137 6 1 0 -1.537918 1.256018 -1.168647 7 1 0 -2.440088 -1.257373 0.445282 8 1 0 -1.537429 -1.257979 -1.167495 9 1 0 0.738026 -2.598579 0.529625 10 1 0 0.735797 2.598959 0.530315 11 6 0 1.400200 -0.723991 -0.235903 12 1 0 2.056462 -1.182459 -0.997908 13 6 0 1.399575 0.725143 -0.235714 14 1 0 2.055431 1.184376 -0.997608 15 1 0 0.016813 1.106042 1.356803 16 1 0 0.017739 -1.106499 1.356492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966703 0.000000 3 C 3.576566 3.006890 0.000000 4 C 1.326808 3.576404 2.966823 0.000000 5 H 1.098274 3.143198 4.176506 2.131125 0.000000 6 H 1.098363 2.846183 3.956955 2.131194 1.848200 7 H 2.131123 4.175928 3.143843 1.098274 2.513916 8 H 2.131196 3.957221 2.845649 1.098364 3.120229 9 H 4.346107 4.102852 1.097709 3.463005 4.997269 10 H 3.462778 1.097709 4.102852 4.345901 3.449460 11 C 3.667187 2.478248 1.335785 3.395150 4.374520 12 H 4.494357 3.404435 2.115033 4.130620 5.315210 13 C 3.394855 1.335786 2.478248 3.667325 3.935892 14 H 4.130136 2.115033 3.404435 4.494605 4.722054 15 H 2.682016 1.098064 2.803321 3.182291 2.625701 16 H 3.182671 2.803322 1.098064 2.681777 3.529816 6 7 8 9 10 6 H 0.000000 7 H 3.120226 0.000000 8 H 2.513997 1.848200 0.000000 9 H 4.787689 3.450559 3.139287 0.000000 10 H 3.140023 4.996477 4.788119 5.197539 0.000000 11 C 3.663739 3.936537 3.127726 2.130396 3.474266 12 H 4.346825 4.723068 3.598683 2.465163 4.287044 13 C 3.127469 4.374602 3.664285 3.474265 2.130396 14 H 3.598130 5.315427 4.347712 4.287044 2.465163 15 H 2.969441 3.528876 3.791615 3.863753 1.851708 16 H 3.791818 2.625639 2.968502 1.851709 3.863754 11 12 13 14 15 11 C 0.000000 12 H 1.105226 0.000000 13 C 1.449135 2.156708 0.000000 14 H 2.156708 2.366836 1.105226 0.000000 15 H 2.792758 3.865498 2.143181 3.115342 0.000000 16 H 2.143183 3.115343 2.792759 3.865499 2.212541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097283 2.4986313 1.7753991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9586154960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787454047045E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001438998 0.000032993 0.000030887 2 6 0.000422071 -0.000025124 -0.000324125 3 6 0.000421788 0.000025544 -0.000324367 4 6 -0.001438764 -0.000034098 0.000031234 5 1 -0.000174263 -0.000018081 -0.000071132 6 1 -0.000069304 -0.000018800 0.000077305 7 1 -0.000174241 0.000017906 -0.000071079 8 1 -0.000069288 0.000018793 0.000077359 9 1 0.000045814 0.000002618 -0.000016044 10 1 0.000045834 -0.000002575 -0.000016035 11 6 0.001085216 -0.000035935 0.000316439 12 1 0.000125557 0.000012879 0.000108924 13 6 0.001085152 0.000036656 0.000316377 14 1 0.000125566 -0.000012789 0.000108850 15 1 0.000003931 0.000017438 -0.000122249 16 1 0.000003930 -0.000017425 -0.000122344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438998 RMS 0.000394104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023469212 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98301 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010196 0.662665 -0.363188 2 6 0 0.694752 1.503822 0.581412 3 6 0 0.696032 -1.503492 0.581005 4 6 0 -2.009939 -0.664077 -0.362578 5 1 0 -2.469750 1.256478 0.438342 6 1 0 -1.544481 1.256001 -1.161654 7 1 0 -2.469269 -1.257329 0.439494 8 1 0 -1.543986 -1.257968 -1.160494 9 1 0 0.744834 -2.598775 0.526736 10 1 0 0.742609 2.599162 0.527428 11 6 0 1.413990 -0.724000 -0.232086 12 1 0 2.079428 -1.182316 -0.986215 13 6 0 1.413365 0.725163 -0.231898 14 1 0 2.078392 1.184249 -0.985920 15 1 0 0.011854 1.106468 1.344022 16 1 0 0.012773 -1.106926 1.343704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.986060 0.000000 3 C 3.592688 3.007315 0.000000 4 C 1.326743 3.592528 2.986176 0.000000 5 H 1.098295 3.177376 4.202375 2.131063 0.000000 6 H 1.098402 2.848483 3.958732 2.131167 1.848272 7 H 2.131062 4.201801 3.178011 1.098295 2.513807 8 H 2.131169 3.958998 2.847943 1.098402 3.120216 9 H 4.361095 4.103268 1.097713 3.481768 5.020392 10 H 3.481544 1.097713 4.103268 4.360890 3.482813 11 C 3.696631 2.478362 1.335735 3.426939 4.410805 12 H 4.529585 3.404427 2.114974 4.168983 5.354633 13 C 3.426647 1.335735 2.478362 3.696765 3.976191 14 H 4.168501 2.114974 3.404427 4.529825 4.766481 15 H 2.683321 1.098096 2.803959 3.183545 2.645962 16 H 3.183918 2.803960 1.098097 2.683073 3.545177 6 7 8 9 10 6 H 0.000000 7 H 3.120214 0.000000 8 H 2.513969 1.848273 0.000000 9 H 4.790712 3.483898 3.143757 0.000000 10 H 3.144496 5.019603 4.791142 5.197938 0.000000 11 C 3.679273 3.976828 3.145899 2.130343 3.474338 12 H 4.371371 4.767486 3.628391 2.465059 4.286931 13 C 3.145646 4.410883 3.679812 3.474337 2.130343 14 H 3.627843 5.354842 4.372245 4.286931 2.465059 15 H 2.953464 3.544246 3.779390 3.864459 1.851746 16 H 3.779588 2.645893 2.952511 1.851747 3.864460 11 12 13 14 15 11 C 0.000000 12 H 1.105247 0.000000 13 C 1.449163 2.156643 0.000000 14 H 2.156643 2.366565 1.105247 0.000000 15 H 2.792976 3.865669 2.143163 3.115327 0.000000 16 H 2.143165 3.115328 2.792978 3.865671 2.213394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200936 2.4617945 1.7546176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7555001033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785308042948E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358788 0.000041604 0.000050738 2 6 0.000382385 -0.000032200 -0.000343542 3 6 0.000382082 0.000032608 -0.000343767 4 6 -0.001358473 -0.000042659 0.000051067 5 1 -0.000166973 -0.000023072 -0.000083120 6 1 -0.000062955 -0.000023743 0.000092396 7 1 -0.000166946 0.000022874 -0.000083066 8 1 -0.000062934 0.000023767 0.000092448 9 1 0.000040936 0.000002856 -0.000018010 10 1 0.000040965 -0.000002817 -0.000017997 11 6 0.001042137 -0.000040274 0.000315606 12 1 0.000118515 0.000013629 0.000111549 13 6 0.001042131 0.000040958 0.000315571 14 1 0.000118535 -0.000013553 0.000111493 15 1 0.000004691 0.000017590 -0.000125646 16 1 0.000004693 -0.000017566 -0.000125719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358788 RMS 0.000376163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028375664 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.23245 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027782 0.662630 -0.362393 2 6 0 0.699447 1.504017 0.576936 3 6 0 0.700724 -1.503682 0.576527 4 6 0 -2.027521 -0.664055 -0.361779 5 1 0 -2.499985 1.256422 0.431800 6 1 0 -1.549384 1.255979 -1.153380 7 1 0 -2.499496 -1.257297 0.432960 8 1 0 -1.548881 -1.257950 -1.152213 9 1 0 0.751182 -2.598952 0.523446 10 1 0 0.748961 2.599344 0.524141 11 6 0 1.427803 -0.724008 -0.228166 12 1 0 2.102628 -1.182185 -0.974022 13 6 0 1.427179 0.725180 -0.227978 14 1 0 2.101592 1.184132 -0.973729 15 1 0 0.006441 1.106861 1.330527 16 1 0 0.007355 -1.107320 1.330204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004672 0.000000 3 C 3.608215 3.007699 0.000000 4 C 1.326685 3.608058 3.004781 0.000000 5 H 1.098321 3.212279 4.228907 2.131015 0.000000 6 H 1.098449 2.848291 3.958699 2.131145 1.848362 7 H 2.131014 4.228336 3.212899 1.098320 2.513719 8 H 2.131147 3.958964 2.847744 1.098449 3.120218 9 H 4.375530 4.103644 1.097716 3.499805 5.044045 10 H 3.499587 1.097716 4.103644 4.375326 3.516763 11 C 3.725835 2.478465 1.335690 3.458426 4.448054 12 H 4.564835 3.404419 2.114923 4.207307 5.395108 13 C 3.458140 1.335690 2.478465 3.725966 4.017479 14 H 4.206830 2.114923 3.404419 4.565068 4.811990 15 H 2.683539 1.098130 2.804546 3.183873 2.666880 16 H 3.184241 2.804547 1.098131 2.683284 3.561062 6 7 8 9 10 6 H 0.000000 7 H 3.120216 0.000000 8 H 2.513930 1.848362 0.000000 9 H 4.792165 3.517831 3.145856 0.000000 10 H 3.146601 5.043260 4.792594 5.198296 0.000000 11 C 3.693239 4.018105 3.162215 2.130294 3.474401 12 H 4.394771 4.812981 3.656640 2.464964 4.286824 13 C 3.161968 4.448126 3.693771 3.474401 2.130294 14 H 3.656099 5.395309 4.395631 4.286824 2.464964 15 H 2.934727 3.560139 3.765017 3.865109 1.851783 16 H 3.765211 2.666804 2.933761 1.851784 3.865110 11 12 13 14 15 11 C 0.000000 12 H 1.105267 0.000000 13 C 1.449188 2.156584 0.000000 14 H 2.156584 2.366317 1.105267 0.000000 15 H 2.793184 3.865834 2.143155 3.115321 0.000000 16 H 2.143156 3.115322 2.793185 3.865836 2.214180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313038 2.4264382 1.7344064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5609295979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783244381102E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001284046 0.000052619 0.000069093 2 6 0.000347077 -0.000038805 -0.000361356 3 6 0.000346762 0.000039202 -0.000361557 4 6 -0.001283660 -0.000053627 0.000069398 5 1 -0.000158795 -0.000029458 -0.000098351 6 1 -0.000058420 -0.000030101 0.000110518 7 1 -0.000158767 0.000029233 -0.000098298 8 1 -0.000058398 0.000030158 0.000110566 9 1 0.000036583 0.000003084 -0.000019787 10 1 0.000036620 -0.000003050 -0.000019770 11 6 0.001000193 -0.000044469 0.000314561 12 1 0.000111490 0.000014346 0.000113904 13 6 0.001000245 0.000045118 0.000314557 14 1 0.000111520 -0.000014285 0.000113870 15 1 0.000005796 0.000017728 -0.000128651 16 1 0.000005800 -0.000017693 -0.000128698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284046 RMS 0.000359765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034621772 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48188 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045017 0.662598 -0.361327 2 6 0 0.703815 1.504193 0.572102 3 6 0 0.705087 -1.503853 0.571690 4 6 0 -2.044750 -0.664037 -0.360710 5 1 0 -2.531365 1.256375 0.424337 6 1 0 -1.552455 1.255952 -1.143650 7 1 0 -2.530866 -1.257277 0.425504 8 1 0 -1.551943 -1.257923 -1.142475 9 1 0 0.757083 -2.599109 0.519769 10 1 0 0.754869 2.599507 0.520466 11 6 0 1.441594 -0.724015 -0.224154 12 1 0 2.125972 -1.182064 -0.961360 13 6 0 1.440971 0.725196 -0.223965 14 1 0 2.124937 1.184026 -0.961068 15 1 0 0.000626 1.107220 1.316352 16 1 0 0.001537 -1.107680 1.316027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022523 0.000000 3 C 3.623134 3.008046 0.000000 4 C 1.326635 3.622978 3.022626 0.000000 5 H 1.098351 3.248020 4.256195 2.130980 0.000000 6 H 1.098506 2.845379 3.956692 2.131128 1.848471 7 H 2.130979 4.255627 3.248624 1.098351 2.513652 8 H 2.131130 3.956956 2.844825 1.098507 3.120234 9 H 4.389399 4.103981 1.097719 3.517104 5.068309 10 H 3.516893 1.097719 4.103982 4.389198 3.551419 11 C 3.754726 2.478558 1.335649 3.489534 4.486300 12 H 4.599996 3.404411 2.114877 4.245475 5.436629 13 C 3.489255 1.335649 2.478558 3.754853 4.059791 14 H 4.245008 2.114877 3.404411 4.600224 4.858573 15 H 2.682713 1.098167 2.805083 3.183309 2.688664 16 H 3.183674 2.805084 1.098168 2.682453 3.577633 6 7 8 9 10 6 H 0.000000 7 H 3.120233 0.000000 8 H 2.513876 1.848472 0.000000 9 H 4.791913 3.552465 3.145383 0.000000 10 H 3.146135 5.067529 4.792340 5.198617 0.000000 11 C 3.705412 4.060402 3.176419 2.130248 3.474457 12 H 4.416784 4.859546 3.683153 2.464877 4.286725 13 C 3.176181 4.486368 3.705935 3.474457 2.130248 14 H 3.682624 5.436823 4.417632 4.286725 2.464877 15 H 2.913038 3.576717 3.748360 3.865702 1.851820 16 H 3.748554 2.688582 2.912062 1.851820 3.865703 11 12 13 14 15 11 C 0.000000 12 H 1.105285 0.000000 13 C 1.449211 2.156529 0.000000 14 H 2.156530 2.366090 1.105285 0.000000 15 H 2.793380 3.865992 2.143155 3.115324 0.000000 16 H 2.143156 3.115325 2.793381 3.865993 2.214900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433670 2.3925617 1.7147842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3752673799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781253947454E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214370 0.000066588 0.000086088 2 6 0.000315783 -0.000044889 -0.000377614 3 6 0.000315469 0.000045272 -0.000377779 4 6 -0.001213924 -0.000067550 0.000086364 5 1 -0.000149097 -0.000037550 -0.000117357 6 1 -0.000056294 -0.000038189 0.000132206 7 1 -0.000149071 0.000037294 -0.000117308 8 1 -0.000056273 0.000038283 0.000132247 9 1 0.000032688 0.000003292 -0.000021416 10 1 0.000032733 -0.000003262 -0.000021395 11 6 0.000959395 -0.000048426 0.000313207 12 1 0.000104543 0.000015000 0.000115892 13 6 0.000959505 0.000049045 0.000313242 14 1 0.000104580 -0.000014956 0.000115885 15 1 0.000007165 0.000017810 -0.000131124 16 1 0.000007168 -0.000017761 -0.000131138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214370 RMS 0.000344880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042566604 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73131 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061868 0.662569 -0.359996 2 6 0 0.707867 1.504350 0.566928 3 6 0 0.709136 -1.504005 0.566514 4 6 0 -2.061596 -0.664022 -0.359375 5 1 0 -2.563968 1.256338 0.415754 6 1 0 -1.553543 1.255918 -1.132271 7 1 0 -2.563457 -1.257269 0.416928 8 1 0 -1.553020 -1.257886 -1.131090 9 1 0 0.762551 -2.599249 0.515718 10 1 0 0.760344 2.599653 0.516419 11 6 0 1.455313 -0.724021 -0.220063 12 1 0 2.149354 -1.181954 -0.948277 13 6 0 1.454692 0.725211 -0.219874 14 1 0 2.148323 1.183930 -0.947984 15 1 0 -0.005523 1.107547 1.301553 16 1 0 -0.004612 -1.108007 1.301227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039608 0.000000 3 C 3.637434 3.008356 0.000000 4 C 1.326591 3.637279 3.039704 0.000000 5 H 1.098387 3.284702 4.284324 2.130958 0.000000 6 H 1.098575 2.839537 3.952564 2.131116 1.848605 7 H 2.130957 4.283760 3.285288 1.098387 2.513607 8 H 2.131117 3.952825 2.838975 1.098576 3.120267 9 H 4.402690 4.104283 1.097722 3.533653 5.093257 10 H 3.533452 1.097722 4.104283 4.402492 3.586876 11 C 3.783223 2.478642 1.335612 3.520179 4.525561 12 H 4.634947 3.404403 2.114838 4.283359 5.479165 13 C 3.519908 1.335612 2.478642 3.783347 4.103138 14 H 4.282903 2.114838 3.404403 4.635171 4.906191 15 H 2.680915 1.098204 2.805570 3.181914 2.711534 16 H 3.182279 2.805571 1.098205 2.680654 3.595064 6 7 8 9 10 6 H 0.000000 7 H 3.120265 0.000000 8 H 2.513805 1.848606 0.000000 9 H 4.789830 3.587896 3.142149 0.000000 10 H 3.142909 5.092485 4.790256 5.198903 0.000000 11 C 3.715574 4.103733 3.188267 2.130205 3.474506 12 H 4.437175 4.907142 3.707662 2.464798 4.286634 13 C 3.188039 4.525623 3.716090 3.474506 2.130206 14 H 3.707150 5.479353 4.438011 4.286634 2.464798 15 H 2.888231 3.594154 3.729313 3.866240 1.851856 16 H 3.729509 2.711448 2.887247 1.851856 3.866241 11 12 13 14 15 11 C 0.000000 12 H 1.105302 0.000000 13 C 1.449232 2.156480 0.000000 14 H 2.156480 2.365884 1.105302 0.000000 15 H 2.793563 3.866141 2.143163 3.115334 0.000000 16 H 2.143164 3.115335 2.793565 3.866142 2.215553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562811 2.3601622 1.6957694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1988567266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779327866906E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149634 0.000084033 0.000101654 2 6 0.000288443 -0.000050311 -0.000392047 3 6 0.000288144 0.000050677 -0.000392162 4 6 -0.001149149 -0.000084951 0.000101891 5 1 -0.000137127 -0.000047651 -0.000140577 6 1 -0.000057338 -0.000048306 0.000157852 7 1 -0.000137109 0.000047361 -0.000140537 8 1 -0.000057323 0.000048439 0.000157878 9 1 0.000029222 0.000003466 -0.000022912 10 1 0.000029272 -0.000003440 -0.000022887 11 6 0.000919731 -0.000051996 0.000311336 12 1 0.000097755 0.000015548 0.000117346 13 6 0.000919904 0.000052590 0.000311421 14 1 0.000097796 -0.000015521 0.000117372 15 1 0.000008707 0.000017776 -0.000132827 16 1 0.000008707 -0.000017713 -0.000132801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149634 RMS 0.000331544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052525296 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.98073 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078310 0.662543 -0.358411 2 6 0 0.711627 1.504490 0.561443 3 6 0 0.712892 -1.504140 0.561028 4 6 0 -2.078032 -0.664009 -0.357787 5 1 0 -2.597838 1.256311 0.405838 6 1 0 -1.552543 1.255875 -1.119053 7 1 0 -2.597315 -1.257275 0.407017 8 1 0 -1.552009 -1.257837 -1.117867 9 1 0 0.767603 -2.599373 0.511314 10 1 0 0.765406 2.599781 0.512019 11 6 0 1.468905 -0.724026 -0.215913 12 1 0 2.172651 -1.181855 -0.934843 13 6 0 1.468288 0.725226 -0.215722 14 1 0 2.171628 1.183844 -0.934545 15 1 0 -0.011910 1.107840 1.286218 16 1 0 -0.010997 -1.108299 1.285896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055938 0.000000 3 C 3.651122 3.008630 0.000000 4 C 1.326552 3.650968 3.056026 0.000000 5 H 1.098429 3.322404 4.313364 2.130950 0.000000 6 H 1.098659 2.830608 3.946208 2.131108 1.848766 7 H 2.130950 4.312806 3.322970 1.098429 2.513586 8 H 2.131109 3.946464 2.830041 1.098660 3.120316 9 H 4.415397 4.104550 1.097724 3.549451 5.118946 10 H 3.549262 1.097724 4.104550 4.415204 3.623203 11 C 3.811248 2.478716 1.335580 3.550281 4.565820 12 H 4.669555 3.404395 2.114804 4.320817 5.522648 13 C 3.550020 1.335580 2.478717 3.811369 4.147502 14 H 4.320377 2.114804 3.404396 4.669777 4.954764 15 H 2.678265 1.098243 2.806007 3.179789 2.735715 16 H 3.180159 2.806008 1.098244 2.678007 3.613534 6 7 8 9 10 6 H 0.000000 7 H 3.120315 0.000000 8 H 2.513713 1.848766 0.000000 9 H 4.785824 3.624193 3.136008 0.000000 10 H 3.136776 5.118183 4.786247 5.199154 0.000000 11 C 3.723550 4.148077 3.197562 2.130167 3.474549 12 H 4.455730 4.955689 3.729928 2.464728 4.286551 13 C 3.197345 4.565878 3.724057 3.474549 2.130167 14 H 3.729435 5.522832 4.456556 4.286551 2.464729 15 H 2.860209 3.612628 3.707824 3.866722 1.851890 16 H 3.708027 2.735628 2.859224 1.851890 3.866723 11 12 13 14 15 11 C 0.000000 12 H 1.105316 0.000000 13 C 1.449252 2.156436 0.000000 14 H 2.156437 2.365699 1.105316 0.000000 15 H 2.793733 3.866280 2.143176 3.115350 0.000000 16 H 2.143177 3.115351 2.793735 3.866281 2.216139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700237 2.3292228 1.6773754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0319228883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777457601259E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089988 0.000105301 0.000115492 2 6 0.000265297 -0.000054859 -0.000404011 3 6 0.000265030 0.000055203 -0.000404057 4 6 -0.001089482 -0.000106178 0.000115678 5 1 -0.000122081 -0.000059964 -0.000168159 6 1 -0.000062418 -0.000060647 0.000187492 7 1 -0.000122072 0.000059643 -0.000168135 8 1 -0.000062412 0.000060817 0.000187495 9 1 0.000026177 0.000003589 -0.000024267 10 1 0.000026231 -0.000003567 -0.000024239 11 6 0.000881171 -0.000054962 0.000308620 12 1 0.000091223 0.000015925 0.000118019 13 6 0.000881401 0.000055537 0.000308759 14 1 0.000091263 -0.000015919 0.000118085 15 1 0.000010333 0.000017552 -0.000133424 16 1 0.000010327 -0.000017473 -0.000133348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089988 RMS 0.000319841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064671259 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23015 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094328 0.662519 -0.356597 2 6 0 0.715133 1.504612 0.555693 3 6 0 0.716394 -1.504258 0.555279 4 6 0 -2.094044 -0.663998 -0.355972 5 1 0 -2.632971 1.256294 0.394368 6 1 0 -1.549434 1.255822 -1.103825 7 1 0 -2.632436 -1.257295 0.395550 8 1 0 -1.548889 -1.257772 -1.102637 9 1 0 0.772267 -2.599480 0.506589 10 1 0 0.770081 2.599894 0.507298 11 6 0 1.482318 -0.724031 -0.211728 12 1 0 2.195722 -1.181766 -0.921154 13 6 0 1.481705 0.725239 -0.211534 14 1 0 2.194713 1.183768 -0.920846 15 1 0 -0.018406 1.108098 1.270479 16 1 0 -0.017487 -1.108556 1.270165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.071557 0.000000 3 C 3.664232 3.008870 0.000000 4 C 1.326518 3.664079 3.071640 0.000000 5 H 1.098478 3.361174 4.343361 2.130956 0.000000 6 H 1.098757 2.818539 3.937593 2.131102 1.848956 7 H 2.130956 4.342809 3.361721 1.098477 2.513590 8 H 2.131103 3.937845 2.817969 1.098759 3.120383 9 H 4.427538 4.104783 1.097727 3.564524 5.145409 10 H 3.564347 1.097727 4.104783 4.427351 3.660434 11 C 3.838738 2.478782 1.335550 3.579773 4.607022 12 H 4.703684 3.404387 2.114773 4.357707 5.566958 13 C 3.579524 1.335550 2.478782 3.838857 4.192815 14 H 4.357287 2.114773 3.404387 4.703908 5.004157 15 H 2.674951 1.098281 2.806394 3.177096 2.761428 16 H 3.177472 2.806395 1.098282 2.674704 3.633221 6 7 8 9 10 6 H 0.000000 7 H 3.120381 0.000000 8 H 2.513594 1.848956 0.000000 9 H 4.779862 3.661392 3.126908 0.000000 10 H 3.127683 5.144659 4.780283 5.199374 0.000000 11 C 3.729233 4.193371 3.204188 2.130131 3.474588 12 H 4.472293 5.005050 3.749777 2.464667 4.286477 13 C 3.203983 4.607076 3.729732 3.474588 2.130131 14 H 3.749308 5.567141 4.473111 4.286477 2.464667 15 H 2.828991 3.632318 3.683938 3.867147 1.851921 16 H 3.684152 2.761346 2.828012 1.851921 3.867148 11 12 13 14 15 11 C 0.000000 12 H 1.105329 0.000000 13 C 1.449271 2.156398 0.000000 14 H 2.156398 2.365535 1.105329 0.000000 15 H 2.793888 3.866407 2.143194 3.115370 0.000000 16 H 2.143195 3.115371 2.793889 3.866408 2.216654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845413 2.2996968 1.6596039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8744344247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775635356230E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035832 0.000130381 0.000127052 2 6 0.000246853 -0.000058250 -0.000412453 3 6 0.000246635 0.000058566 -0.000412409 4 6 -0.001035339 -0.000131210 0.000127181 5 1 -0.000103185 -0.000074504 -0.000199714 6 1 -0.000072390 -0.000075187 0.000220548 7 1 -0.000103191 0.000074147 -0.000199716 8 1 -0.000072395 0.000075391 0.000220517 9 1 0.000023585 0.000003643 -0.000025436 10 1 0.000023642 -0.000003625 -0.000025403 11 6 0.000843646 -0.000057051 0.000304588 12 1 0.000085058 0.000016061 0.000117594 13 6 0.000843934 0.000057616 0.000304793 14 1 0.000085096 -0.000016076 0.000117711 15 1 0.000011947 0.000017055 -0.000132494 16 1 0.000011935 -0.000016958 -0.000132360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035832 RMS 0.000309861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079501685 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47957 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109935 0.662498 -0.354591 2 6 0 0.718442 1.504717 0.549745 3 6 0 0.719700 -1.504358 0.549332 4 6 0 -2.109646 -0.663990 -0.353966 5 1 0 -2.669296 1.256288 0.381139 6 1 0 -1.544317 1.255755 -1.086467 7 1 0 -2.668749 -1.257330 0.382322 8 1 0 -1.543763 -1.257689 -1.085280 9 1 0 0.776591 -2.599571 0.501589 10 1 0 0.774417 2.599991 0.502304 11 6 0 1.495502 -0.724036 -0.207536 12 1 0 2.218418 -1.181689 -0.907336 13 6 0 1.494895 0.725253 -0.207338 14 1 0 2.217426 1.183702 -0.907014 15 1 0 -0.024843 1.108320 1.254515 16 1 0 -0.023912 -1.108777 1.254216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086563 0.000000 3 C 3.676844 3.009075 0.000000 4 C 1.326488 3.676692 3.086643 0.000000 5 H 1.098531 3.401016 4.374329 2.130975 0.000000 6 H 1.098872 2.803435 3.926810 2.131096 1.849174 7 H 2.130975 4.373785 3.401544 1.098531 2.513619 8 H 2.131097 3.927055 2.802868 1.098873 3.120463 9 H 4.439164 4.104983 1.097729 3.578940 5.172649 10 H 3.578776 1.097729 4.104983 4.438984 3.698564 11 C 3.865654 2.478838 1.335522 3.608620 4.649061 12 H 4.737214 3.404378 2.114746 4.393901 5.611920 13 C 3.608382 1.335522 2.478838 3.865774 4.238961 14 H 4.393505 2.114746 3.404379 4.737444 5.054173 15 H 2.671253 1.098319 2.806727 3.174066 2.788873 16 H 3.174456 2.806728 1.098319 2.671024 3.654292 6 7 8 9 10 6 H 0.000000 7 H 3.120462 0.000000 8 H 2.513445 1.849175 0.000000 9 H 4.772010 3.699487 3.114939 0.000000 10 H 3.115717 5.171916 4.772429 5.199563 0.000000 11 C 3.732639 4.239496 3.208170 2.130100 3.474621 12 H 4.486803 5.055031 3.767154 2.464615 4.286412 13 C 3.207976 4.649114 3.733133 3.474621 2.130099 14 H 3.766711 5.612106 4.487618 4.286412 2.464615 15 H 2.794769 3.653391 3.657835 3.867513 1.851950 16 H 3.658065 2.788804 2.793807 1.851950 3.867513 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449289 2.156365 0.000000 14 H 2.156365 2.365391 1.105339 0.000000 15 H 2.794025 3.866518 2.143213 3.115392 0.000000 16 H 2.143213 3.115392 2.794026 3.866520 2.217097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997381 2.2714883 1.6424347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7259269739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773854839274E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987796 0.000158597 0.000135537 2 6 0.000233851 -0.000060190 -0.000415913 3 6 0.000233702 0.000060471 -0.000415754 4 6 -0.000987352 -0.000159384 0.000135594 5 1 -0.000079953 -0.000090914 -0.000233973 6 1 -0.000087842 -0.000091503 0.000255488 7 1 -0.000079973 0.000090534 -0.000234013 8 1 -0.000087858 0.000091731 0.000255408 9 1 0.000021508 0.000003612 -0.000026336 10 1 0.000021565 -0.000003598 -0.000026299 11 6 0.000807050 -0.000057970 0.000298656 12 1 0.000079363 0.000015882 0.000115726 13 6 0.000807394 0.000058536 0.000298945 14 1 0.000079394 -0.000015919 0.000115903 15 1 0.000013485 0.000016211 -0.000129588 16 1 0.000013462 -0.000016095 -0.000129382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987796 RMS 0.000301630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097593292 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.72900 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125184 0.662478 -0.352451 2 6 0 0.721640 1.504805 0.543685 3 6 0 0.722898 -1.504441 0.543276 4 6 0 -2.124889 -0.663982 -0.351828 5 1 0 -2.706661 1.256294 0.365991 6 1 0 -1.537458 1.255672 -1.066942 7 1 0 -2.706105 -1.257381 0.367170 8 1 0 -1.536896 -1.257587 -1.065760 9 1 0 0.780646 -2.599648 0.496381 10 1 0 0.778485 2.600073 0.497100 11 6 0 1.508422 -0.724041 -0.203369 12 1 0 2.240587 -1.181622 -0.893544 13 6 0 1.507821 0.725266 -0.203167 14 1 0 2.239618 1.183646 -0.893203 15 1 0 -0.031012 1.108505 1.238554 16 1 0 -0.030063 -1.108959 1.238277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.101126 0.000000 3 C 3.689097 3.009246 0.000000 4 C 1.326461 3.688944 3.101205 0.000000 5 H 1.098586 3.441886 4.406241 2.131005 0.000000 6 H 1.098999 2.785626 3.914107 2.131088 1.849415 7 H 2.131005 4.405708 3.442399 1.098586 2.513674 8 H 2.131089 3.914346 2.785068 1.099000 3.120554 9 H 4.450374 4.105149 1.097730 3.592825 5.200634 10 H 3.592673 1.097730 4.105149 4.450204 3.737536 11 C 3.892011 2.478885 1.335496 3.636838 4.691782 12 H 4.770057 3.404368 2.114721 4.429311 5.657308 13 C 3.636613 1.335496 2.478886 3.892132 4.285766 14 H 4.428942 2.114722 3.404368 4.770298 5.104559 15 H 2.667545 1.098354 2.807005 3.171017 2.818210 16 H 3.171425 2.807005 1.098354 2.667346 3.676884 6 7 8 9 10 6 H 0.000000 7 H 3.120553 0.000000 8 H 2.513259 1.849416 0.000000 9 H 4.762465 3.738423 3.100389 0.000000 10 H 3.101166 5.199922 4.762883 5.199721 0.000000 11 C 3.733953 4.286280 3.209727 2.130072 3.474651 12 H 4.499344 5.105380 3.782170 2.464572 4.286356 13 C 3.209542 4.691838 3.734444 3.474651 2.130072 14 H 3.781756 5.657502 4.500161 4.286357 2.464573 15 H 2.757962 3.675982 3.629868 3.867816 1.851975 16 H 3.630118 2.818165 2.757031 1.851975 3.867817 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 C 1.449307 2.156337 0.000000 14 H 2.156337 2.365268 1.105346 0.000000 15 H 2.794141 3.866612 2.143231 3.115412 0.000000 16 H 2.143231 3.115413 2.794142 3.866613 2.217464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154678 2.2444328 1.6258163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5853159092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772112311856E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946650 0.000188392 0.000139939 2 6 0.000227153 -0.000060430 -0.000412628 3 6 0.000227096 0.000060670 -0.000412323 4 6 -0.000946297 -0.000189141 0.000139916 5 1 -0.000052460 -0.000108342 -0.000268571 6 1 -0.000108765 -0.000108644 0.000289634 7 1 -0.000052492 0.000107955 -0.000268664 8 1 -0.000108788 0.000108878 0.000289490 9 1 0.000020021 0.000003489 -0.000026842 10 1 0.000020078 -0.000003478 -0.000026802 11 6 0.000771231 -0.000057462 0.000290192 12 1 0.000074205 0.000015330 0.000112090 13 6 0.000771636 0.000058039 0.000290582 14 1 0.000074223 -0.000015390 0.000112333 15 1 0.000014925 0.000014971 -0.000124313 16 1 0.000014886 -0.000014837 -0.000124033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946650 RMS 0.000295002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118857049 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97843 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140173 0.662459 -0.350251 2 6 0 0.724843 1.504876 0.537622 3 6 0 0.726102 -1.504506 0.537219 4 6 0 -2.139875 -0.663976 -0.349632 5 1 0 -2.744834 1.256309 0.348845 6 1 0 -1.529305 1.255573 -1.045343 7 1 0 -2.744271 -1.257444 0.350017 8 1 0 -1.528739 -1.257463 -1.044171 9 1 0 0.784536 -2.599709 0.491048 10 1 0 0.782388 2.600139 0.491773 11 6 0 1.521061 -0.724047 -0.199262 12 1 0 2.262095 -1.181567 -0.879955 13 6 0 1.520469 0.725279 -0.199054 14 1 0 2.261155 1.183600 -0.879586 15 1 0 -0.036669 1.108649 1.222863 16 1 0 -0.035697 -1.109100 1.222616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.115493 0.000000 3 C 3.701199 3.009383 0.000000 4 C 1.326435 3.701047 3.115577 0.000000 5 H 1.098639 3.483688 4.439029 2.131042 0.000000 6 H 1.099134 2.765703 3.899923 2.131074 1.849668 7 H 2.131042 4.438509 3.484189 1.098639 2.513753 8 H 2.131075 3.900156 2.765164 1.099136 3.120646 9 H 4.461328 4.105283 1.097732 3.606381 5.229297 10 H 3.606240 1.097732 4.105283 4.461169 3.777248 11 C 3.917886 2.478923 1.335471 3.664516 4.734987 12 H 4.802185 3.404356 2.114698 4.463909 5.702852 13 C 3.664302 1.335471 2.478923 3.918013 4.333013 14 H 4.463571 2.114698 3.404356 4.802442 5.155022 15 H 2.664301 1.098386 2.807224 3.168346 2.849539 16 H 3.168778 2.807224 1.098386 2.664144 3.701089 6 7 8 9 10 6 H 0.000000 7 H 3.120645 0.000000 8 H 2.513037 1.849670 0.000000 9 H 4.751585 3.778100 3.083790 0.000000 10 H 3.084560 5.228610 4.752003 5.199848 0.000000 11 C 3.733562 4.333507 3.209313 2.130048 3.474677 12 H 4.510179 5.155801 3.795148 2.464540 4.286312 13 C 3.209134 4.735048 3.734054 3.474677 2.130048 14 H 3.794765 5.703061 4.511006 4.286312 2.464540 15 H 2.719248 3.700185 3.600584 3.868055 1.851996 16 H 3.600859 2.849528 2.718365 1.851995 3.868055 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449326 2.156315 0.000000 14 H 2.156316 2.365167 1.105350 0.000000 15 H 2.794233 3.866684 2.143245 3.115430 0.000000 16 H 2.143245 3.115430 2.794234 3.866685 2.217750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315296 2.2182836 1.6096577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4507474228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770407670606E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913115 0.000217223 0.000139171 2 6 0.000227507 -0.000058852 -0.000400791 3 6 0.000227546 0.000059051 -0.000400328 4 6 -0.000912889 -0.000217937 0.000139066 5 1 -0.000021696 -0.000125369 -0.000300026 6 1 -0.000134150 -0.000125069 0.000319233 7 1 -0.000021736 0.000124995 -0.000300184 8 1 -0.000134173 0.000125288 0.000319020 9 1 0.000019207 0.000003277 -0.000026802 10 1 0.000019264 -0.000003269 -0.000026755 11 6 0.000736028 -0.000055370 0.000278616 12 1 0.000069586 0.000014385 0.000106464 13 6 0.000736485 0.000055967 0.000279111 14 1 0.000069593 -0.000014466 0.000106782 15 1 0.000016297 0.000013345 -0.000116469 16 1 0.000016248 -0.000013196 -0.000116108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913115 RMS 0.000289547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138374557 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.22786 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155055 0.662441 -0.348081 2 6 0 0.728195 1.504929 0.531681 3 6 0 0.729456 -1.504554 0.531286 4 6 0 -2.154756 -0.663970 -0.347469 5 1 0 -2.783508 1.256332 0.329743 6 1 0 -1.520491 1.255459 -1.021916 7 1 0 -2.782942 -1.257518 0.330902 8 1 0 -1.519925 -1.257323 -1.020759 9 1 0 0.788399 -2.599754 0.485699 10 1 0 0.786265 2.600189 0.486430 11 6 0 1.533433 -0.724053 -0.195250 12 1 0 2.282833 -1.181523 -0.866756 13 6 0 1.532851 0.725292 -0.195033 14 1 0 2.281929 1.183565 -0.866350 15 1 0 -0.041554 1.108751 1.207730 16 1 0 -0.040551 -1.109198 1.207523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129999 0.000000 3 C 3.713429 3.009483 0.000000 4 C 1.326411 3.713278 3.130091 0.000000 5 H 1.098683 3.526278 4.472586 2.131081 0.000000 6 H 1.099270 2.744538 3.884890 2.131051 1.849917 7 H 2.131081 4.472081 3.526772 1.098683 2.513851 8 H 2.131051 3.885118 2.744027 1.099271 3.120730 9 H 4.472251 4.105382 1.097732 3.619888 5.258540 10 H 3.619756 1.097732 4.105381 4.472105 3.817563 11 C 3.943434 2.478950 1.335446 3.691818 4.778444 12 H 4.833640 3.404342 2.114675 4.497746 5.748266 13 C 3.691615 1.335446 2.478951 3.943568 4.380451 14 H 4.497444 2.114676 3.404342 4.833922 5.205246 15 H 2.662072 1.098414 2.807382 3.166513 2.882873 16 H 3.166976 2.807381 1.098414 2.661971 3.726935 6 7 8 9 10 6 H 0.000000 7 H 3.120730 0.000000 8 H 2.512782 1.849919 0.000000 9 H 4.739889 3.818381 3.065925 0.000000 10 H 3.066681 5.257883 4.740309 5.199944 0.000000 11 C 3.732064 4.380927 3.207622 2.130029 3.474699 12 H 4.519760 5.205981 3.806630 2.464518 4.286278 13 C 3.207446 4.778516 3.732563 3.474700 2.130029 14 H 3.806280 5.748498 4.520605 4.286278 2.464518 15 H 2.679571 3.726026 3.570721 3.868224 1.852012 16 H 3.571026 2.882911 2.678755 1.852011 3.868223 11 12 13 14 15 11 C 0.000000 12 H 1.105350 0.000000 13 C 1.449345 2.156300 0.000000 14 H 2.156300 2.365088 1.105351 0.000000 15 H 2.794299 3.866732 2.143253 3.115442 0.000000 16 H 2.143253 3.115442 2.794299 3.866733 2.217948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476709 2.1927152 1.5938281 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3195647614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768745017331E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887502 0.000241753 0.000132335 2 6 0.000235120 -0.000055520 -0.000379058 3 6 0.000235247 0.000055675 -0.000378442 4 6 -0.000887426 -0.000242442 0.000132147 5 1 0.000010206 -0.000140095 -0.000324167 6 1 -0.000161706 -0.000138796 0.000340041 7 1 0.000010168 0.000139755 -0.000324396 8 1 -0.000161717 0.000138980 0.000339759 9 1 0.000019125 0.000002994 -0.000026051 10 1 0.000019175 -0.000002988 -0.000026006 11 6 0.000701306 -0.000051677 0.000263548 12 1 0.000065458 0.000013068 0.000098811 13 6 0.000701809 0.000052300 0.000264151 14 1 0.000065442 -0.000013171 0.000099198 15 1 0.000017683 0.000011412 -0.000106150 16 1 0.000017611 -0.000011249 -0.000105721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887502 RMS 0.000284520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158242045 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47730 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170022 0.662423 -0.346045 2 6 0 0.731857 1.504962 0.525998 3 6 0 0.733122 -1.504582 0.525614 4 6 0 -2.169724 -0.663964 -0.345442 5 1 0 -2.822323 1.256359 0.308870 6 1 0 -1.511779 1.255335 -0.997076 7 1 0 -2.821758 -1.257598 0.310012 8 1 0 -1.511216 -1.257171 -0.995939 9 1 0 0.792400 -2.599782 0.480464 10 1 0 0.790280 2.600223 0.481200 11 6 0 1.545573 -0.724059 -0.191365 12 1 0 2.302731 -1.181491 -0.854133 13 6 0 1.545001 0.725305 -0.191138 14 1 0 2.301868 1.183542 -0.853684 15 1 0 -0.045405 1.108806 1.193446 16 1 0 -0.044366 -1.109248 1.193286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.145033 0.000000 3 C 3.726117 3.009545 0.000000 4 C 1.326387 3.725966 3.145138 0.000000 5 H 1.098713 3.569474 4.506769 2.131115 0.000000 6 H 1.099395 2.723228 3.869795 2.131016 1.850141 7 H 2.131115 4.506281 3.569966 1.098713 2.513957 8 H 2.131016 3.870019 2.722754 1.099396 3.120794 9 H 4.483419 4.105444 1.097732 3.633689 5.288241 10 H 3.633565 1.097732 4.105443 4.483289 3.858312 11 C 3.968867 2.478967 1.335422 3.718976 4.821909 12 H 4.864534 3.404326 2.114654 4.530944 5.793261 13 C 3.718783 1.335422 2.478967 3.969013 4.427815 14 H 4.530680 2.114655 3.404326 4.864845 5.254919 15 H 2.661444 1.098437 2.807472 3.166010 2.918136 16 H 3.166508 2.807471 1.098436 2.661411 3.754375 6 7 8 9 10 6 H 0.000000 7 H 3.120794 0.000000 8 H 2.512506 1.850143 0.000000 9 H 4.728033 3.859100 3.047789 0.000000 10 H 3.048524 5.287618 4.728457 5.200006 0.000000 11 C 3.730224 4.428275 3.205543 2.130014 3.474717 12 H 4.528691 5.255608 3.817333 2.464508 4.286255 13 C 3.205366 4.821995 3.730734 3.474718 2.130014 14 H 3.817017 5.793521 4.529561 4.286255 2.464508 15 H 2.640096 3.753459 3.541165 3.868319 1.852023 16 H 3.541503 2.918233 2.639363 1.852022 3.868317 11 12 13 14 15 11 C 0.000000 12 H 1.105348 0.000000 13 C 1.449364 2.156290 0.000000 14 H 2.156291 2.365032 1.105349 0.000000 15 H 2.794334 3.866753 2.143253 3.115448 0.000000 16 H 2.143253 3.115447 2.794334 3.866754 2.218055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635964 2.1673515 1.5781700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1884820244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000320 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767132042978E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869204 0.000258517 0.000119104 2 6 0.000249188 -0.000050668 -0.000347201 3 6 0.000249380 0.000050801 -0.000346459 4 6 -0.000869271 -0.000259192 0.000118846 5 1 0.000040074 -0.000150475 -0.000337091 6 1 -0.000187952 -0.000147823 0.000348448 7 1 0.000040050 0.000150189 -0.000337385 8 1 -0.000187942 0.000147956 0.000348114 9 1 0.000019755 0.000002670 -0.000024481 10 1 0.000019802 -0.000002662 -0.000024437 11 6 0.000667009 -0.000046542 0.000244967 12 1 0.000061752 0.000011456 0.000089357 13 6 0.000667534 0.000047177 0.000245647 14 1 0.000061725 -0.000011569 0.000089788 15 1 0.000019089 0.000009311 -0.000093841 16 1 0.000019010 -0.000009145 -0.000093374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869271 RMS 0.000278984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175493540 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72673 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185278 0.662405 -0.344247 2 6 0 0.735991 1.504976 0.520709 3 6 0 0.737261 -1.504589 0.520339 4 6 0 -2.184982 -0.663958 -0.343656 5 1 0 -2.860897 1.256383 0.286563 6 1 0 -1.503961 1.255211 -0.971378 7 1 0 -2.860335 -1.257676 0.287683 8 1 0 -1.503404 -1.257017 -0.970264 9 1 0 0.796718 -2.599792 0.475487 10 1 0 0.794612 2.600239 0.476229 11 6 0 1.557525 -0.724065 -0.187639 12 1 0 2.321747 -1.181471 -0.842262 13 6 0 1.556964 0.725318 -0.187402 14 1 0 2.320928 1.183529 -0.841764 15 1 0 -0.047998 1.108813 1.180269 16 1 0 -0.046919 -1.109249 1.180164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160994 0.000000 3 C 3.739599 3.009565 0.000000 4 C 1.326363 3.739449 3.161115 0.000000 5 H 1.098723 3.613063 4.541404 2.131137 0.000000 6 H 1.099501 2.702978 3.855488 2.130970 1.850322 7 H 2.131138 4.540936 3.613557 1.098723 2.514059 8 H 2.130969 3.855709 2.702548 1.099502 3.120830 9 H 4.495129 4.105466 1.097732 3.648148 5.318263 10 H 3.648030 1.097732 4.105465 4.495016 3.899316 11 C 3.994420 2.478971 1.335397 3.746239 4.865130 12 H 4.895014 3.404307 2.114635 4.563664 5.837566 13 C 3.746056 1.335397 2.478971 3.994580 4.474837 14 H 4.563439 2.114636 3.404307 4.895359 5.303747 15 H 2.662968 1.098454 2.807492 3.167297 2.955146 16 H 3.167833 2.807490 1.098454 2.663011 3.783280 6 7 8 9 10 6 H 0.000000 7 H 3.120831 0.000000 8 H 2.512228 1.850323 0.000000 9 H 4.716735 3.900075 3.030478 0.000000 10 H 3.031188 5.317677 4.717164 5.200031 0.000000 11 C 3.728870 4.475283 3.204032 2.130004 3.474730 12 H 4.537635 5.304391 3.828037 2.464510 4.286244 13 C 3.203853 4.865235 3.729394 3.474731 2.130003 14 H 3.827756 5.837861 4.538534 4.286244 2.464510 15 H 2.602085 3.782357 3.512856 3.868335 1.852029 16 H 3.513229 2.955311 2.601446 1.852028 3.868333 11 12 13 14 15 11 C 0.000000 12 H 1.105344 0.000000 13 C 1.449383 2.156288 0.000000 14 H 2.156288 2.365000 1.105345 0.000000 15 H 2.794337 3.866746 2.143244 3.115447 0.000000 16 H 2.143244 3.115446 2.794336 3.866746 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789910 2.1418267 1.5625271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0540379877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765577855770E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856255 0.000264942 0.000100169 2 6 0.000267532 -0.000044714 -0.000306751 3 6 0.000267745 0.000044841 -0.000305941 4 6 -0.000856419 -0.000265614 0.000099869 5 1 0.000064344 -0.000154894 -0.000336532 6 1 -0.000208929 -0.000150759 0.000342882 7 1 0.000064343 0.000154667 -0.000336871 8 1 -0.000208896 0.000150841 0.000342527 9 1 0.000020966 0.000002330 -0.000022108 10 1 0.000021006 -0.000002320 -0.000022070 11 6 0.000633195 -0.000040278 0.000223384 12 1 0.000058410 0.000009658 0.000078607 13 6 0.000633723 0.000040911 0.000224103 14 1 0.000058371 -0.000009774 0.000079055 15 1 0.000020475 0.000007228 -0.000080398 16 1 0.000020389 -0.000007067 -0.000079924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856419 RMS 0.000272106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188352089 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97614 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200986 0.662386 -0.342779 2 6 0 0.740723 1.504966 0.515935 3 6 0 0.741999 -1.504574 0.515579 4 6 0 -2.200693 -0.663952 -0.342201 5 1 0 -2.898872 1.256399 0.263253 6 1 0 -1.497711 1.255094 -0.945425 7 1 0 -2.898316 -1.257746 0.264349 8 1 0 -1.497160 -1.256873 -0.944337 9 1 0 0.801511 -2.599780 0.470917 10 1 0 0.799418 2.600233 0.471664 11 6 0 1.569328 -0.724071 -0.184107 12 1 0 2.339860 -1.181464 -0.831290 13 6 0 1.568780 0.725331 -0.183857 14 1 0 2.339086 1.183530 -0.830740 15 1 0 -0.049175 1.108770 1.168406 16 1 0 -0.048056 -1.109200 1.168357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.178205 0.000000 3 C 3.754151 3.009540 0.000000 4 C 1.326338 3.754002 3.178343 0.000000 5 H 1.098714 3.656814 4.576307 2.131144 0.000000 6 H 1.099582 2.684884 3.842734 2.130916 1.850448 7 H 2.131145 4.575859 3.657313 1.098714 2.514145 8 H 2.130915 3.842951 2.684500 1.099583 3.120835 9 H 4.507640 4.105444 1.097731 3.663580 5.348465 10 H 3.663467 1.097731 4.105443 4.507543 3.940390 11 C 4.020287 2.478962 1.335372 3.773813 4.907872 12 H 4.925212 3.404286 2.114620 4.596047 5.880946 13 C 3.773639 1.335372 2.478962 4.020461 4.521267 14 H 4.595862 2.114621 3.404286 4.925592 5.351480 15 H 2.667063 1.098466 2.807438 3.170726 2.993638 16 H 3.171302 2.807435 1.098466 2.667185 3.813453 6 7 8 9 10 6 H 0.000000 7 H 3.120835 0.000000 8 H 2.511968 1.850449 0.000000 9 H 4.706645 3.941123 3.015001 0.000000 10 H 3.015683 5.347917 4.707079 5.200014 0.000000 11 C 3.728731 4.521700 3.203932 2.129996 3.474737 12 H 4.547175 5.352078 3.839426 2.464525 4.286244 13 C 3.203748 4.907997 3.729269 3.474737 2.129996 14 H 3.839178 5.881278 4.548104 4.286243 2.464525 15 H 2.566700 3.812521 3.486633 3.868269 1.852032 16 H 3.487042 2.993874 2.566162 1.852030 3.868266 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449402 2.156294 0.000000 14 H 2.156294 2.364994 1.105339 0.000000 15 H 2.794307 3.866710 2.143226 3.115440 0.000000 16 H 2.143225 3.115438 2.794306 3.866710 2.217970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935593 2.1158691 1.5467833 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9133074508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764089978331E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845366 0.000260677 0.000077452 2 6 0.000286850 -0.000038199 -0.000261111 3 6 0.000287060 0.000038339 -0.000260288 4 6 -0.000845561 -0.000261351 0.000077142 5 1 0.000080492 -0.000152960 -0.000323230 6 1 -0.000221755 -0.000147588 0.000324971 7 1 0.000080514 0.000152786 -0.000323583 8 1 -0.000221707 0.000147632 0.000324631 9 1 0.000022486 0.000001999 -0.000019128 10 1 0.000022530 -0.000001985 -0.000019088 11 6 0.000599945 -0.000033391 0.000199865 12 1 0.000055377 0.000007816 0.000067319 13 6 0.000600467 0.000034001 0.000200592 14 1 0.000055345 -0.000007923 0.000067759 15 1 0.000021698 0.000005337 -0.000066879 16 1 0.000021624 -0.000005190 -0.000066424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845561 RMS 0.000263514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195548749 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22554 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217230 0.662366 -0.341697 2 6 0 0.746122 1.504934 0.511759 3 6 0 0.747403 -1.504534 0.511417 4 6 0 -2.216939 -0.663946 -0.341131 5 1 0 -2.935979 1.256403 0.239369 6 1 0 -1.493438 1.254994 -0.919732 7 1 0 -2.935428 -1.257803 0.240441 8 1 0 -1.492891 -1.256747 -0.918668 9 1 0 0.806881 -2.599746 0.466871 10 1 0 0.804802 2.600206 0.467624 11 6 0 1.581000 -0.724077 -0.180795 12 1 0 2.357066 -1.181470 -0.821321 13 6 0 1.580463 0.725344 -0.180533 14 1 0 2.356338 1.183543 -0.820715 15 1 0 -0.048885 1.108678 1.157969 16 1 0 -0.047725 -1.109100 1.157979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196836 0.000000 3 C 3.769922 3.009468 0.000000 4 C 1.326312 3.769773 3.196991 0.000000 5 H 1.098690 3.700518 4.611300 2.131136 0.000000 6 H 1.099639 2.669694 3.832043 2.130859 1.850525 7 H 2.131137 4.610871 3.701020 1.098690 2.514206 8 H 2.130858 3.832255 2.669356 1.099640 3.120814 9 H 4.521107 4.105375 1.097730 3.680174 5.378722 10 H 3.680067 1.097730 4.105375 4.521027 3.981375 11 C 4.046562 2.478939 1.335348 3.801797 4.949943 12 H 4.955195 3.404263 2.114610 4.628168 5.923227 13 C 3.801633 1.335348 2.478939 4.046750 4.566902 14 H 4.628024 2.114610 3.404263 4.955611 5.397936 15 H 2.673931 1.098473 2.807309 3.176469 3.033308 16 H 3.177085 2.807306 1.098472 2.674133 3.844667 6 7 8 9 10 6 H 0.000000 7 H 3.120814 0.000000 8 H 2.511741 1.850527 0.000000 9 H 4.698208 3.982080 3.002052 0.000000 10 H 3.002709 5.378211 4.698647 5.199953 0.000000 11 C 3.730270 4.567321 3.205776 2.129993 3.474735 12 H 4.557677 5.398487 3.851923 2.464553 4.286254 13 C 3.205591 4.950087 3.730822 3.474736 2.129992 14 H 3.851712 5.923598 4.558637 4.286254 2.464552 15 H 2.534755 3.843724 3.463063 3.868122 1.852029 16 H 3.463511 3.033614 2.534318 1.852028 3.868119 11 12 13 14 15 11 C 0.000000 12 H 1.105333 0.000000 13 C 1.449421 2.156307 0.000000 14 H 2.156307 2.365013 1.105333 0.000000 15 H 2.794245 3.866648 2.143201 3.115429 0.000000 16 H 2.143200 3.115427 2.794244 3.866648 2.217779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070786 2.0893705 1.5308943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7646116266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000271 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762672084113E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832827 0.000248286 0.000053735 2 6 0.000303730 -0.000031722 -0.000214722 3 6 0.000303900 0.000031883 -0.000213952 4 6 -0.000832972 -0.000248962 0.000053459 5 1 0.000088532 -0.000146022 -0.000301227 6 1 -0.000226215 -0.000139972 0.000299405 7 1 0.000088571 0.000145880 -0.000301559 8 1 -0.000226164 0.000140001 0.000299109 9 1 0.000023983 0.000001690 -0.000015884 10 1 0.000024027 -0.000001672 -0.000015844 11 6 0.000567278 -0.000026507 0.000175878 12 1 0.000052555 0.000006074 0.000056327 13 6 0.000567787 0.000027082 0.000176587 14 1 0.000052528 -0.000006171 0.000056743 15 1 0.000022677 0.000003757 -0.000054239 16 1 0.000022611 -0.000003624 -0.000053816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832972 RMS 0.000253484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197072561 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.47493 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233997 0.662347 -0.341016 2 6 0 0.752179 1.504878 0.508210 3 6 0 0.753465 -1.504471 0.507882 4 6 0 -2.233708 -0.663940 -0.340462 5 1 0 -2.972085 1.256396 0.215207 6 1 0 -1.491216 1.254910 -0.894585 7 1 0 -2.971537 -1.257846 0.216257 8 1 0 -1.490670 -1.256640 -0.893542 9 1 0 0.812851 -2.599690 0.463413 10 1 0 0.810787 2.600157 0.464172 11 6 0 1.592530 -0.724082 -0.177725 12 1 0 2.373375 -1.181489 -0.812396 13 6 0 1.592006 0.725356 -0.177450 14 1 0 2.372693 1.183568 -0.811735 15 1 0 -0.047182 1.108542 1.148979 16 1 0 -0.045982 -1.108955 1.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.216877 0.000000 3 C 3.786907 3.009350 0.000000 4 C 1.326287 3.786759 3.217046 0.000000 5 H 1.098660 3.744027 4.646264 2.131117 0.000000 6 H 1.099679 2.657657 3.823571 2.130806 1.850572 7 H 2.131117 4.645853 3.744530 1.098660 2.514243 8 H 2.130805 3.823776 2.657358 1.099680 3.120779 9 H 4.535557 4.105262 1.097729 3.697955 5.408951 10 H 3.697857 1.097729 4.105261 4.535495 4.022163 11 C 4.073225 2.478904 1.335325 3.830170 4.991233 12 H 4.984958 3.404240 2.114606 4.660021 5.964327 13 C 3.830017 1.335325 2.478903 4.073427 4.611628 14 H 4.659919 2.114606 3.404239 4.985410 5.443029 15 H 2.683532 1.098474 2.807112 3.184498 3.073899 16 H 3.185155 2.807109 1.098473 2.683808 3.876728 6 7 8 9 10 6 H 0.000000 7 H 3.120780 0.000000 8 H 2.511550 1.850573 0.000000 9 H 4.691570 4.022837 2.991876 0.000000 10 H 2.992511 5.408477 4.692011 5.199848 0.000000 11 C 3.733603 4.612031 3.209694 2.129991 3.474726 12 H 4.569230 5.443532 3.865627 2.464592 4.286275 13 C 3.209512 4.991395 3.734165 3.474726 2.129991 14 H 3.865455 5.964735 4.570216 4.286275 2.464592 15 H 2.506554 3.875773 3.442330 3.867899 1.852022 16 H 3.442818 3.074270 2.506213 1.852021 3.867896 11 12 13 14 15 11 C 0.000000 12 H 1.105326 0.000000 13 C 1.449439 2.156329 0.000000 14 H 2.156328 2.365058 1.105327 0.000000 15 H 2.794156 3.866565 2.143171 3.115417 0.000000 16 H 2.143170 3.115415 2.794155 3.866564 2.217497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194398 2.0623974 1.5148901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6078188020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 0.000249 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761323829706E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815859 0.000232512 0.000031745 2 6 0.000315855 -0.000025782 -0.000171513 3 6 0.000315975 0.000025968 -0.000170832 4 6 -0.000815889 -0.000233179 0.000031534 5 1 0.000091336 -0.000136824 -0.000276376 6 1 -0.000225061 -0.000130712 0.000272161 7 1 0.000091381 0.000136689 -0.000276661 8 1 -0.000225019 0.000130748 0.000271924 9 1 0.000025164 0.000001413 -0.000012749 10 1 0.000025212 -0.000001392 -0.000012707 11 6 0.000535068 -0.000020238 0.000152784 12 1 0.000049794 0.000004548 0.000046299 13 6 0.000535565 0.000020763 0.000153461 14 1 0.000049782 -0.000004630 0.000046678 15 1 0.000023372 0.000002513 -0.000043063 16 1 0.000023323 -0.000002396 -0.000042684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815889 RMS 0.000242742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194785113 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72431 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251206 0.662328 -0.340713 2 6 0 0.758831 1.504803 0.505273 3 6 0 0.760121 -1.504388 0.504957 4 6 0 -2.250916 -0.663934 -0.340168 5 1 0 -3.007201 1.256379 0.190858 6 1 0 -1.490841 1.254843 -0.869994 7 1 0 -3.006651 -1.257880 0.191890 8 1 0 -1.490292 -1.256549 -0.868966 9 1 0 0.819377 -2.599615 0.460540 10 1 0 0.817328 2.600089 0.461307 11 6 0 1.603895 -0.724087 -0.174907 12 1 0 2.388809 -1.181520 -0.804508 13 6 0 1.603384 0.725368 -0.174619 14 1 0 2.388173 1.183604 -0.803792 15 1 0 -0.044187 1.108369 1.141386 16 1 0 -0.042951 -1.108774 1.141510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.238176 0.000000 3 C 3.804984 3.009192 0.000000 4 C 1.326262 3.804835 3.238355 0.000000 5 H 1.098633 3.787291 4.681155 2.131093 0.000000 6 H 1.099712 2.648559 3.817156 2.130759 1.850610 7 H 2.131094 4.680757 3.787789 1.098633 2.514259 8 H 2.130758 3.817350 2.648292 1.099713 3.120745 9 H 4.550907 4.105108 1.097728 3.716812 5.439128 10 H 3.716727 1.097728 4.105108 4.550860 4.062724 11 C 4.100176 2.478857 1.335305 3.858821 5.031724 12 H 5.014441 3.404216 2.114609 4.691541 6.004252 13 C 3.858681 1.335305 2.478856 4.100389 4.655431 14 H 4.691482 2.114609 3.404216 5.014926 5.486774 15 H 2.695645 1.098470 2.806858 3.194638 3.115263 16 H 3.195337 2.806855 1.098469 2.695990 3.909536 6 7 8 9 10 6 H 0.000000 7 H 3.120746 0.000000 8 H 2.511392 1.850611 0.000000 9 H 4.686606 4.063362 2.984289 0.000000 10 H 2.984911 5.438688 4.687046 5.199704 0.000000 11 C 3.738544 4.655815 3.215468 2.129992 3.474709 12 H 4.581686 5.487225 3.880363 2.464642 4.286305 13 C 3.215295 5.031900 3.739110 3.474709 2.129991 14 H 3.880233 6.004694 4.582694 4.286304 2.464641 15 H 2.481917 3.908564 3.424263 3.867614 1.852010 16 H 3.424795 3.115691 2.481663 1.852009 3.867611 11 12 13 14 15 11 C 0.000000 12 H 1.105320 0.000000 13 C 1.449455 2.156357 0.000000 14 H 2.156357 2.365125 1.105321 0.000000 15 H 2.794047 3.866467 2.143139 3.115405 0.000000 16 H 2.143138 3.115403 2.794045 3.866466 2.217143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306436 2.0351345 1.4988497 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4440397119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000395 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760042393801E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793470 0.000218113 0.000013183 2 6 0.000322546 -0.000020638 -0.000133643 3 6 0.000322618 0.000020842 -0.000133062 4 6 -0.000793347 -0.000218756 0.000013063 5 1 0.000093028 -0.000128231 -0.000253742 6 1 -0.000222335 -0.000122482 0.000248034 7 1 0.000093067 0.000128084 -0.000253966 8 1 -0.000222311 0.000122541 0.000247859 9 1 0.000025894 0.000001171 -0.000009972 10 1 0.000025944 -0.000001149 -0.000009925 11 6 0.000503160 -0.000014938 0.000131389 12 1 0.000046977 0.000003288 0.000037537 13 6 0.000503649 0.000015409 0.000132034 14 1 0.000046981 -0.000003355 0.000037879 15 1 0.000023816 0.000001566 -0.000033503 16 1 0.000023783 -0.000001464 -0.000033166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793470 RMS 0.000232036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191817429 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97371 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268741 0.662309 -0.340742 2 6 0 0.765992 1.504712 0.502906 3 6 0 0.767283 -1.504290 0.502601 4 6 0 -2.268447 -0.663929 -0.340204 5 1 0 -3.041431 1.256356 0.166223 6 1 0 -1.491970 1.254786 -0.845752 7 1 0 -3.040873 -1.257907 0.167243 8 1 0 -1.491412 -1.256470 -0.844735 9 1 0 0.826378 -2.599525 0.458211 10 1 0 0.824346 2.600006 0.458989 11 6 0 1.615065 -0.724092 -0.172345 12 1 0 2.403394 -1.181560 -0.797629 13 6 0 1.614566 0.725379 -0.172043 14 1 0 2.402802 1.183650 -0.796857 15 1 0 -0.040043 1.108171 1.135109 16 1 0 -0.038771 -1.108567 1.135289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.260520 0.000000 3 C 3.823980 3.009002 0.000000 4 C 1.326239 3.823827 3.260703 0.000000 5 H 1.098615 3.830339 4.715996 2.131072 0.000000 6 H 1.099745 2.641918 3.812451 2.130720 1.850656 7 H 2.131072 4.715607 3.830826 1.098615 2.514263 8 H 2.130719 3.812628 2.641672 1.099746 3.120719 9 H 4.567017 4.104924 1.097726 3.736567 5.469279 10 H 3.736500 1.097726 4.104924 4.566985 4.103089 11 C 4.127277 2.478801 1.335288 3.887604 5.071465 12 H 5.043555 3.404194 2.114618 4.722635 6.043059 13 C 3.887481 1.335288 2.478801 4.127498 4.698368 14 H 4.722621 2.114619 3.404193 5.044071 5.529239 15 H 2.709986 1.098461 2.806563 3.206661 3.157377 16 H 3.207403 2.806560 1.098460 2.710394 3.943084 6 7 8 9 10 6 H 0.000000 7 H 3.120720 0.000000 8 H 2.511257 1.850657 0.000000 9 H 4.683030 4.103685 2.978861 0.000000 10 H 2.979477 5.468869 4.683464 5.199531 0.000000 11 C 3.744743 4.698727 3.222690 2.129995 3.474686 12 H 4.594775 5.529634 3.895811 2.464698 4.286341 13 C 3.222533 5.071652 3.745308 3.474686 2.129994 14 H 3.895728 6.043533 4.595800 4.286341 2.464698 15 H 2.460365 3.942090 3.408487 3.867284 1.851993 16 H 3.409068 3.157852 2.460190 1.851992 3.867281 11 12 13 14 15 11 C 0.000000 12 H 1.105315 0.000000 13 C 1.449471 2.156392 0.000000 14 H 2.156391 2.365211 1.105315 0.000000 15 H 2.793923 3.866359 2.143107 3.115394 0.000000 16 H 2.143105 3.115393 2.793922 3.866358 2.216738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407564 2.0078044 1.4828666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2749840548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758824182056E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766209 0.000208135 -0.000001527 2 6 0.000324410 -0.000016299 -0.000101369 3 6 0.000324448 0.000016512 -0.000100879 4 6 -0.000765921 -0.000208742 -0.000001549 5 1 0.000096987 -0.000122138 -0.000236003 6 1 -0.000221402 -0.000116917 0.000229341 7 1 0.000097009 0.000121968 -0.000236166 8 1 -0.000221402 0.000117009 0.000229224 9 1 0.000026175 0.000000961 -0.000007628 10 1 0.000026228 -0.000000937 -0.000007578 11 6 0.000471491 -0.000010658 0.000111844 12 1 0.000044042 0.000002283 0.000029998 13 6 0.000471977 0.000011076 0.000112469 14 1 0.000044063 -0.000002338 0.000030309 15 1 0.000024060 0.000000846 -0.000025392 16 1 0.000024044 -0.000000758 -0.000025093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766209 RMS 0.000221868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191291153 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22313 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286491 0.662291 -0.341058 2 6 0 0.773578 1.504610 0.501065 3 6 0 0.774871 -1.504180 0.500770 4 6 0 -2.286190 -0.663925 -0.340522 5 1 0 -3.074903 1.256330 0.141087 6 1 0 -1.494241 1.254736 -0.821545 7 1 0 -3.074333 -1.257932 0.142100 8 1 0 -1.493669 -1.256396 -0.820533 9 1 0 0.833770 -2.599425 0.456373 10 1 0 0.831757 2.599913 0.457164 11 6 0 1.626006 -0.724096 -0.170045 12 1 0 2.417139 -1.181608 -0.791736 13 6 0 1.625519 0.725389 -0.169730 14 1 0 2.416592 1.183702 -0.790908 15 1 0 -0.034869 1.107958 1.130088 16 1 0 -0.033563 -1.108345 1.130321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.283701 0.000000 3 C 3.843724 3.008791 0.000000 4 C 1.326217 3.843565 3.283885 0.000000 5 H 1.098607 3.873246 4.750847 2.131055 0.000000 6 H 1.099782 2.637184 3.809069 2.130687 1.850717 7 H 2.131055 4.750464 3.873713 1.098607 2.514263 8 H 2.130686 3.809223 2.636952 1.099782 3.120705 9 H 4.583745 4.104720 1.097725 3.757041 5.499452 10 H 3.756994 1.097725 4.104719 4.583725 4.143322 11 C 4.154389 2.478740 1.335273 3.916371 5.110522 12 H 5.072200 3.404173 2.114632 4.753199 6.080808 13 C 3.916268 1.335273 2.478740 4.154616 4.740514 14 H 4.753233 2.114632 3.404172 5.072744 5.570494 15 H 2.726296 1.098448 2.806241 3.220359 3.200304 16 H 3.221148 2.806238 1.098447 2.726760 3.977439 6 7 8 9 10 6 H 0.000000 7 H 3.120706 0.000000 8 H 2.511132 1.850719 0.000000 9 H 4.680520 4.143867 2.975095 0.000000 10 H 2.975713 5.499070 4.680944 5.199338 0.000000 11 C 3.751822 4.740843 3.230921 2.129999 3.474659 12 H 4.608205 5.570829 3.911629 2.464759 4.286383 13 C 3.230785 5.110715 3.752379 3.474659 2.129998 14 H 3.911598 6.081310 4.609240 4.286383 2.464759 15 H 2.441348 3.976417 3.394582 3.866925 1.851971 16 H 3.395219 3.200819 2.441242 1.851970 3.866923 11 12 13 14 15 11 C 0.000000 12 H 1.105309 0.000000 13 C 1.449485 2.156430 0.000000 14 H 2.156430 2.365310 1.105310 0.000000 15 H 2.793791 3.866246 2.143075 3.115384 0.000000 16 H 2.143074 3.115383 2.793790 3.866246 2.216303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498550 1.9806114 1.4670268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1023928753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757665704947E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735372 0.000203675 -0.000012862 2 6 0.000322611 -0.000012634 -0.000073789 3 6 0.000322629 0.000012845 -0.000073377 4 6 -0.000734926 -0.000204236 -0.000012789 5 1 0.000105025 -0.000119256 -0.000223589 6 1 -0.000224133 -0.000114552 0.000216255 7 1 0.000105023 0.000119058 -0.000223698 8 1 -0.000224159 0.000114680 0.000216185 9 1 0.000026103 0.000000779 -0.000005663 10 1 0.000026159 -0.000000756 -0.000005609 11 6 0.000440096 -0.000007257 0.000093869 12 1 0.000040987 0.000001488 0.000023461 13 6 0.000440580 0.000007624 0.000094482 14 1 0.000041025 -0.000001532 0.000023747 15 1 0.000024174 0.000000291 -0.000018446 16 1 0.000024176 -0.000000216 -0.000018177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735372 RMS 0.000212519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195012056 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.47255 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304359 0.662275 -0.341620 2 6 0 0.781525 1.504503 0.499723 3 6 0 0.782820 -1.504065 0.499437 4 6 0 -2.304048 -0.663921 -0.341086 5 1 0 -3.107723 1.256305 0.115193 6 1 0 -1.497359 1.254688 -0.797042 7 1 0 -3.107134 -1.257959 0.116205 8 1 0 -1.496767 -1.256322 -0.796028 9 1 0 0.841485 -2.599319 0.454986 10 1 0 0.839492 2.599814 0.455791 11 6 0 1.636681 -0.724100 -0.168017 12 1 0 2.430032 -1.181660 -0.786831 13 6 0 1.636207 0.725399 -0.167687 14 1 0 2.429530 1.183758 -0.785946 15 1 0 -0.028746 1.107739 1.126293 16 1 0 -0.027405 -1.108117 1.126580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.307550 0.000000 3 C 3.864076 3.008568 0.000000 4 C 1.326196 3.863908 3.307730 0.000000 5 H 1.098610 3.916084 4.785771 2.131044 0.000000 6 H 1.099824 2.633879 3.806678 2.130659 1.850796 7 H 2.131044 4.785389 3.916526 1.098609 2.514264 8 H 2.130658 3.806802 2.633652 1.099825 3.120704 9 H 4.600968 4.104503 1.097724 3.778078 5.529696 10 H 3.778058 1.097724 4.104503 4.600959 4.183482 11 C 4.181383 2.478676 1.335260 3.944987 5.148939 12 H 5.100271 3.404154 2.114649 4.783122 6.117519 13 C 3.944908 1.335260 2.478676 4.181613 4.781919 14 H 4.783208 2.114649 3.404154 5.100842 5.610569 15 H 2.744379 1.098431 2.805906 3.235580 3.244147 16 H 3.236420 2.805904 1.098430 2.744896 4.012698 6 7 8 9 10 6 H 0.000000 7 H 3.120704 0.000000 8 H 2.511011 1.850798 0.000000 9 H 4.678796 4.183971 2.972558 0.000000 10 H 2.973184 5.529339 4.679203 5.199134 0.000000 11 C 3.759452 4.782214 3.239777 2.130004 3.474630 12 H 4.621720 5.610838 3.927520 2.464822 4.286429 13 C 3.239671 5.149135 3.759994 3.474630 2.130003 14 H 3.927545 6.118048 4.622760 4.286429 2.464822 15 H 2.424383 4.011642 3.382186 3.866553 1.851945 16 H 3.382888 3.244694 2.424337 1.851943 3.866551 11 12 13 14 15 11 C 0.000000 12 H 1.105305 0.000000 13 C 1.449499 2.156472 0.000000 14 H 2.156471 2.365418 1.105305 0.000000 15 H 2.793657 3.866132 2.143044 3.115375 0.000000 16 H 2.143043 3.115373 2.793656 3.866132 2.215856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579918 1.9537196 1.4514018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9277469409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756563738084E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702288 0.000204527 -0.000021623 2 6 0.000318326 -0.000009534 -0.000049711 3 6 0.000318340 0.000009736 -0.000049355 4 6 -0.000701690 -0.000205036 -0.000021455 5 1 0.000117654 -0.000119497 -0.000215649 6 1 -0.000231152 -0.000115228 0.000207784 7 1 0.000117624 0.000119269 -0.000215712 8 1 -0.000231205 0.000115392 0.000207752 9 1 0.000025785 0.000000625 -0.000003977 10 1 0.000025844 -0.000000601 -0.000003918 11 6 0.000409042 -0.000004553 0.000077087 12 1 0.000037806 0.000000864 0.000017687 13 6 0.000409533 0.000004873 0.000077702 14 1 0.000037864 -0.000000898 0.000017955 15 1 0.000024247 -0.000000133 -0.000012407 16 1 0.000024271 0.000000195 -0.000012161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702288 RMS 0.000204153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203867527 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72198 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322263 0.662259 -0.342405 2 6 0 0.789789 1.504393 0.498869 3 6 0 0.791085 -1.503949 0.498592 4 6 0 -2.321940 -0.663918 -0.341867 5 1 0 -3.139943 1.256282 0.088295 6 1 0 -1.501108 1.254640 -0.771947 7 1 0 -3.139330 -1.257990 0.089313 8 1 0 -1.500491 -1.256245 -0.770926 9 1 0 0.849473 -2.599211 0.454028 10 1 0 0.847500 2.599713 0.454850 11 6 0 1.647053 -0.724103 -0.166278 12 1 0 2.442040 -1.181715 -0.782943 13 6 0 1.646593 0.725408 -0.165932 14 1 0 2.441586 1.183817 -0.781997 15 1 0 -0.021721 1.107520 1.123729 16 1 0 -0.020343 -1.107889 1.124072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.331935 0.000000 3 C 3.884927 3.008342 0.000000 4 C 1.326177 3.884747 3.332108 0.000000 5 H 1.098620 3.958903 4.820808 2.131041 0.000000 6 H 1.099872 2.631645 3.805026 2.130633 1.850892 7 H 2.131041 4.820422 3.959314 1.098620 2.514272 8 H 2.130633 3.805113 2.631416 1.099873 3.120713 9 H 4.618593 4.104283 1.097723 3.799562 5.560038 10 H 3.799571 1.097723 4.104283 4.618592 4.223609 11 C 4.208145 2.478612 1.335250 3.973330 5.186719 12 H 5.127659 3.404137 2.114667 4.812293 6.153163 13 C 3.973279 1.335250 2.478612 4.208376 4.822590 14 H 4.812434 2.114668 3.404137 5.128256 5.649435 15 H 2.764108 1.098411 2.805569 3.252225 3.289005 16 H 3.253123 2.805567 1.098409 2.764676 4.048955 6 7 8 9 10 6 H 0.000000 7 H 3.120713 0.000000 8 H 2.510885 1.850894 0.000000 9 H 4.677651 4.224032 2.970927 0.000000 10 H 2.971567 5.559704 4.678034 5.198925 0.000000 11 C 3.767383 4.822844 3.248970 2.130010 3.474599 12 H 4.635122 5.649632 3.943254 2.464886 4.286477 13 C 3.248901 5.186914 3.767904 3.474600 2.130010 14 H 3.943342 6.153717 4.636162 4.286477 2.464886 15 H 2.409111 4.047856 3.371033 3.866178 1.851914 16 H 3.371809 3.289580 2.409121 1.851912 3.866177 11 12 13 14 15 11 C 0.000000 12 H 1.105300 0.000000 13 C 1.449511 2.156514 0.000000 14 H 2.156514 2.365532 1.105300 0.000000 15 H 2.793522 3.866020 2.143014 3.115364 0.000000 16 H 2.143012 3.115362 2.793522 3.866020 2.215409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651829 1.9272544 1.4360499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7522051996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755515244798E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667971 0.000209983 -0.000028534 2 6 0.000312477 -0.000006951 -0.000028136 3 6 0.000312498 0.000007141 -0.000027818 4 6 -0.000667226 -0.000210437 -0.000028278 5 1 0.000134706 -0.000122448 -0.000210916 6 1 -0.000242403 -0.000118516 0.000202597 7 1 0.000134641 0.000122187 -0.000210940 8 1 -0.000242491 0.000118721 0.000202599 9 1 0.000025308 0.000000496 -0.000002477 10 1 0.000025369 -0.000000473 -0.000002415 11 6 0.000378370 -0.000002425 0.000061195 12 1 0.000034482 0.000000385 0.000012522 13 6 0.000378873 0.000002699 0.000061823 14 1 0.000034562 -0.000000410 0.000012776 15 1 0.000024378 -0.000000438 -0.000007112 16 1 0.000024426 0.000000487 -0.000006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667971 RMS 0.000196897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217826001 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97141 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340132 0.662245 -0.343393 2 6 0 0.798335 1.504283 0.498506 3 6 0 0.799633 -1.503832 0.498236 4 6 0 -2.339794 -0.663915 -0.342850 5 1 0 -3.171560 1.256264 0.060181 6 1 0 -1.505354 1.254589 -0.746019 7 1 0 -3.170918 -1.258027 0.061209 8 1 0 -1.504707 -1.256160 -0.744985 9 1 0 0.857700 -2.599104 0.453497 10 1 0 0.855749 2.599613 0.454338 11 6 0 1.657080 -0.724106 -0.164848 12 1 0 2.453112 -1.181771 -0.780116 13 6 0 1.656634 0.725416 -0.164485 14 1 0 2.452710 1.183878 -0.779105 15 1 0 -0.013816 1.107305 1.122425 16 1 0 -0.012397 -1.107667 1.122826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.356755 0.000000 3 C 3.906194 3.008116 0.000000 4 C 1.326159 3.905997 3.356916 0.000000 5 H 1.098637 4.001713 4.855965 2.131045 0.000000 6 H 1.099925 2.630242 3.803948 2.130608 1.851001 7 H 2.131045 4.855570 4.002086 1.098636 2.514292 8 H 2.130608 3.803988 2.630004 1.099926 3.120732 9 H 4.636546 4.104063 1.097722 3.821399 5.590482 10 H 3.821443 1.097722 4.104063 4.636552 4.263703 11 C 4.234566 2.478548 1.335241 4.001288 5.223817 12 H 5.154252 3.404123 2.114687 4.840591 6.187653 13 C 4.001268 1.335241 2.478548 4.234795 4.862482 14 H 4.840794 2.114688 3.404123 5.154876 5.687007 15 H 2.785400 1.098388 2.805236 3.270233 3.334951 16 H 3.271198 2.805236 1.098386 2.786018 4.086281 6 7 8 9 10 6 H 0.000000 7 H 3.120731 0.000000 8 H 2.510750 1.851003 0.000000 9 H 4.676944 4.264052 2.969987 0.000000 10 H 2.970648 5.590169 4.677298 5.198717 0.000000 11 C 3.775444 4.862689 3.258303 2.130018 3.474569 12 H 4.648276 5.687123 3.958674 2.464949 4.286527 13 C 3.258278 5.224007 3.775938 3.474569 2.130017 14 H 3.958833 6.188233 4.649312 4.286527 2.464949 15 H 2.395299 4.085129 3.360945 3.865809 1.851881 16 H 3.361808 3.335550 2.395361 1.851879 3.865808 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449522 2.156558 0.000000 14 H 2.156558 2.365650 1.105297 0.000000 15 H 2.793391 3.865911 2.142984 3.115354 0.000000 16 H 2.142983 3.115352 2.793390 3.865912 2.214973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714122 1.9013129 1.4210202 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5766620607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754517341234E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633046 0.000219235 -0.000034109 2 6 0.000305652 -0.000004917 -0.000008478 3 6 0.000305693 0.000005093 -0.000008181 4 6 -0.000632156 -0.000219634 -0.000033763 5 1 0.000155763 -0.000127635 -0.000208140 6 1 -0.000257558 -0.000123956 0.000199422 7 1 0.000155659 0.000127341 -0.000208132 8 1 -0.000257683 0.000124201 0.000199451 9 1 0.000024726 0.000000399 -0.000001101 10 1 0.000024791 -0.000000375 -0.000001032 11 6 0.000348091 -0.000000845 0.000046074 12 1 0.000030966 0.000000051 0.000007899 13 6 0.000348617 0.000001071 0.000046727 14 1 0.000031075 -0.000000065 0.000008145 15 1 0.000024663 -0.000000620 -0.000002497 16 1 0.000024746 0.000000655 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633046 RMS 0.000190847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236616491 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22084 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357904 0.662231 -0.344576 2 6 0 0.807141 1.504175 0.498643 3 6 0 0.808441 -1.503718 0.498382 4 6 0 -2.357547 -0.663912 -0.344023 5 1 0 -3.202519 1.256252 0.030678 6 1 0 -1.510027 1.254533 -0.719068 7 1 0 -3.201842 -1.258074 0.031724 8 1 0 -1.509345 -1.256066 -0.718015 9 1 0 0.866141 -2.598999 0.453399 10 1 0 0.864213 2.599513 0.454264 11 6 0 1.666720 -0.724109 -0.163749 12 1 0 2.463191 -1.181829 -0.778403 13 6 0 1.666290 0.725424 -0.163368 14 1 0 2.462847 1.183939 -0.777319 15 1 0 -0.005041 1.107098 1.122414 16 1 0 -0.003578 -1.107453 1.122878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381923 0.000000 3 C 3.927805 3.007894 0.000000 4 C 1.326143 3.927587 3.382070 0.000000 5 H 1.098658 4.044482 4.891214 2.131057 0.000000 6 H 1.099982 2.629527 3.803344 2.130582 1.851122 7 H 2.131057 4.890806 4.044809 1.098658 2.514326 8 H 2.130581 3.803327 2.629274 1.099984 3.120757 9 H 4.654767 4.103848 1.097721 3.843515 5.621000 10 H 3.843598 1.097721 4.103848 4.654777 4.303730 11 C 4.260544 2.478486 1.335234 4.028752 5.260144 12 H 5.179935 3.404111 2.114708 4.867899 6.220862 13 C 4.028768 1.335234 2.478486 4.260770 4.901504 14 H 4.868171 2.114709 3.404111 5.180588 5.723151 15 H 2.808190 1.098362 2.804912 3.289559 3.382011 16 H 3.290601 2.804913 1.098360 2.808861 4.124709 6 7 8 9 10 6 H 0.000000 7 H 3.120756 0.000000 8 H 2.510599 1.851124 0.000000 9 H 4.676597 4.303995 2.969615 0.000000 10 H 2.970303 5.620705 4.676912 5.198512 0.000000 11 C 3.783533 4.901655 3.267656 2.130026 3.474539 12 H 4.661099 5.723174 3.973688 2.465011 4.286578 13 C 3.267683 5.260327 3.783992 3.474540 2.130025 14 H 3.973928 6.221469 4.662129 4.286578 2.465011 15 H 2.382808 4.123491 3.351814 3.865449 1.851845 16 H 3.352780 3.382632 2.382920 1.851843 3.865450 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449533 2.156602 0.000000 14 H 2.156602 2.365768 1.105294 0.000000 15 H 2.793263 3.865807 2.142956 3.115343 0.000000 16 H 2.142955 3.115341 2.793264 3.865808 2.214552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766424 1.8759739 1.4063565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4018320106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753567368072E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597811 0.000231560 -0.000038612 2 6 0.000298152 -0.000003520 0.000009475 3 6 0.000298208 0.000003684 0.000009755 4 6 -0.000596773 -0.000231902 -0.000038197 5 1 0.000180372 -0.000134638 -0.000206224 6 1 -0.000276195 -0.000131133 0.000197154 7 1 0.000180216 0.000134306 -0.000206189 8 1 -0.000276373 0.000131425 0.000197205 9 1 0.000024073 0.000000338 0.000000195 10 1 0.000024139 -0.000000311 0.000000263 11 6 0.000318198 0.000000159 0.000031770 12 1 0.000027212 -0.000000132 0.000003850 13 6 0.000318745 0.000000018 0.000032445 14 1 0.000027351 0.000000129 0.000004080 15 1 0.000025185 -0.000000666 0.000001423 16 1 0.000025300 0.000000685 0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597811 RMS 0.000186071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259835187 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47026 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375518 0.662219 -0.345943 2 6 0 0.816183 1.504070 0.499290 3 6 0 0.817485 -1.503608 0.499036 4 6 0 -2.375140 -0.663909 -0.345379 5 1 0 -3.232719 1.256246 -0.000337 6 1 0 -1.515110 1.254470 -0.690954 7 1 0 -3.232001 -1.258131 0.000730 8 1 0 -1.514386 -1.255960 -0.689878 9 1 0 0.874776 -2.598896 0.453750 10 1 0 0.872872 2.599416 0.454640 11 6 0 1.675932 -0.724112 -0.163001 12 1 0 2.472225 -1.181887 -0.777841 13 6 0 1.675520 0.725430 -0.162599 14 1 0 2.471941 1.183999 -0.776682 15 1 0 0.004590 1.106900 1.123721 16 1 0 0.006103 -1.107248 1.124251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.407358 0.000000 3 C 3.949692 3.007678 0.000000 4 C 1.326128 3.949448 3.407489 0.000000 5 H 1.098683 4.087132 4.926492 2.131078 0.000000 6 H 1.100044 2.629431 3.803166 2.130552 1.851252 7 H 2.131077 4.926064 4.087408 1.098682 2.514377 8 H 2.130552 3.803083 2.629158 1.100046 3.120787 9 H 4.673199 4.103638 1.097720 3.865842 5.651533 10 H 3.865968 1.097720 4.103638 4.673211 4.343615 11 C 4.285981 2.478426 1.335230 4.055622 5.295577 12 H 5.204602 3.404102 2.114730 4.894106 6.252631 13 C 4.055678 1.335230 2.478426 4.286201 4.939524 14 H 4.894451 2.114731 3.404102 5.205284 5.757697 15 H 2.832414 1.098335 2.804600 3.310156 3.430158 16 H 3.311284 2.804601 1.098334 2.833139 4.164225 6 7 8 9 10 6 H 0.000000 7 H 3.120786 0.000000 8 H 2.510431 1.851255 0.000000 9 H 4.676573 4.343788 2.969757 0.000000 10 H 2.970475 5.651255 4.676842 5.198313 0.000000 11 C 3.791605 4.939615 3.276980 2.130035 3.474510 12 H 4.673567 5.757619 3.988270 2.465071 4.286630 13 C 3.277066 5.295749 3.792022 3.474511 2.130035 14 H 3.988595 6.253265 4.674585 4.286630 2.465072 15 H 2.371563 4.162932 3.343582 3.865101 1.851807 16 H 3.344663 3.430799 2.371722 1.851805 3.865103 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449542 2.156646 0.000000 14 H 2.156646 2.365887 1.105292 0.000000 15 H 2.793142 3.865709 2.142929 3.115332 0.000000 16 H 2.142928 3.115331 2.793143 3.865710 2.214148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808294 1.8513043 1.3920983 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2283168408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000320 0.000000 -0.000006 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752663052104E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562320 0.000246308 -0.000042184 2 6 0.000290051 -0.000002856 0.000025649 3 6 0.000290131 0.000003016 0.000025915 4 6 -0.000561153 -0.000246595 -0.000041690 5 1 0.000208040 -0.000143073 -0.000204188 6 1 -0.000297844 -0.000139685 0.000194836 7 1 0.000207841 0.000142717 -0.000204137 8 1 -0.000298062 0.000140008 0.000194898 9 1 0.000023344 0.000000317 0.000001399 10 1 0.000023416 -0.000000290 0.000001470 11 6 0.000288670 0.000000514 0.000018470 12 1 0.000023156 -0.000000148 0.000000421 13 6 0.000289244 -0.000000392 0.000019163 14 1 0.000023337 0.000000159 0.000000634 15 1 0.000025992 -0.000000567 0.000004591 16 1 0.000026155 0.000000567 0.000004754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562320 RMS 0.000182593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289293820 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71967 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392917 0.662209 -0.347484 2 6 0 0.825437 1.503968 0.500451 3 6 0 0.826744 -1.503501 0.500204 4 6 0 -2.392513 -0.663906 -0.346906 5 1 0 -3.262023 1.256249 -0.032949 6 1 0 -1.520625 1.254400 -0.661581 7 1 0 -3.261258 -1.258200 -0.031853 8 1 0 -1.519855 -1.255839 -0.660476 9 1 0 0.883584 -2.598797 0.454557 10 1 0 0.881707 2.599322 0.455476 11 6 0 1.684681 -0.724114 -0.162617 12 1 0 2.480166 -1.181945 -0.778459 13 6 0 1.684287 0.725437 -0.162192 14 1 0 2.479950 1.184060 -0.777216 15 1 0 0.015058 1.106709 1.126350 16 1 0 0.016626 -1.107052 1.126952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.432980 0.000000 3 C 3.971786 3.007470 0.000000 4 C 1.326115 3.971511 3.433093 0.000000 5 H 1.098709 4.129553 4.961702 2.131106 0.000000 6 H 1.100109 2.629945 3.803407 2.130518 1.851391 7 H 2.131105 4.961250 4.129772 1.098709 2.514449 8 H 2.130518 3.803246 2.629646 1.100111 3.120822 9 H 4.691789 4.103434 1.097720 3.888311 5.681998 10 H 3.888485 1.097719 4.103435 4.691801 4.383253 11 C 4.310785 2.478368 1.335227 4.081801 5.329965 12 H 5.228152 3.404096 2.114753 4.919106 6.282778 13 C 4.081902 1.335227 2.478369 4.310997 4.976389 14 H 4.919535 2.114754 3.404096 5.228866 5.790457 15 H 2.857991 1.098308 2.804299 3.331961 3.479310 16 H 3.333187 2.804301 1.098306 2.858773 4.204771 6 7 8 9 10 6 H 0.000000 7 H 3.120820 0.000000 8 H 2.510240 1.851394 0.000000 9 H 4.676870 4.383322 2.970413 0.000000 10 H 2.971167 5.681736 4.677084 5.198119 0.000000 11 C 3.799667 4.976410 3.286281 2.130046 3.474483 12 H 4.685698 5.790266 4.002442 2.465131 4.286682 13 C 3.286435 5.330124 3.800035 3.474484 2.130046 14 H 4.002864 6.283444 4.686701 4.286683 2.465132 15 H 2.361532 4.203389 3.336216 3.864767 1.851768 16 H 3.337431 3.479971 2.361738 1.851766 3.864770 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449551 2.156690 0.000000 14 H 2.156690 2.366005 1.105290 0.000000 15 H 2.793025 3.865617 2.142904 3.115323 0.000000 16 H 2.142904 3.115322 2.793027 3.865619 2.213762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839307 1.8273615 1.3782812 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0566372428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 0.000145 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751802723502E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526489 0.000262912 -0.000044813 2 6 0.000281245 -0.000003002 0.000039773 3 6 0.000281345 0.000003164 0.000040033 4 6 -0.000525171 -0.000263148 -0.000044245 5 1 0.000238302 -0.000152633 -0.000201185 6 1 -0.000321981 -0.000149271 0.000191624 7 1 0.000238040 0.000152242 -0.000201119 8 1 -0.000322260 0.000149637 0.000191698 9 1 0.000022537 0.000000340 0.000002507 10 1 0.000022614 -0.000000310 0.000002578 11 6 0.000259509 0.000000169 0.000006411 12 1 0.000018794 0.000000013 -0.000002294 13 6 0.000260117 -0.000000109 0.000007131 14 1 0.000019022 0.000000016 -0.000002106 15 1 0.000027081 -0.000000316 0.000006939 16 1 0.000027296 0.000000296 0.000007068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526489 RMS 0.000180378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338568189 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96908 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410046 0.662199 -0.349189 2 6 0 0.834879 1.503869 0.502117 3 6 0 0.836189 -1.503398 0.501878 4 6 0 -2.409615 -0.663904 -0.348592 5 1 0 -3.290270 1.256260 -0.067193 6 1 0 -1.526631 1.254321 -0.630892 7 1 0 -3.289452 -1.258282 -0.066063 8 1 0 -1.525807 -1.255703 -0.629751 9 1 0 0.892546 -2.598701 0.455825 10 1 0 0.890697 2.599230 0.456776 11 6 0 1.692936 -0.724117 -0.162602 12 1 0 2.486987 -1.182004 -0.780251 13 6 0 1.692564 0.725442 -0.162153 14 1 0 2.486846 1.184119 -0.778917 15 1 0 0.026326 1.106527 1.130274 16 1 0 0.027955 -1.106865 1.130952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.458709 0.000000 3 C 3.994017 3.007267 0.000000 4 C 1.326103 3.993706 3.458800 0.000000 5 H 1.098737 4.171603 4.996721 2.131142 0.000000 6 H 1.100176 2.631105 3.804090 2.130479 1.851535 7 H 2.131141 4.996240 4.171757 1.098736 2.514542 8 H 2.130479 3.803840 2.630773 1.100178 3.120858 9 H 4.710481 4.103237 1.097719 3.910856 5.712287 10 H 3.911084 1.097719 4.103238 4.710491 4.422510 11 C 4.334877 2.478313 1.335226 4.107207 5.363146 12 H 5.250508 3.404092 2.114777 4.942820 6.311123 13 C 4.107358 1.335226 2.478314 4.335080 5.011927 14 H 4.943341 2.114777 3.404093 5.251257 5.821239 15 H 2.884814 1.098280 2.804009 3.354889 3.529328 16 H 3.356227 2.804013 1.098278 2.885657 4.246237 6 7 8 9 10 6 H 0.000000 7 H 3.120856 0.000000 8 H 2.510024 1.851538 0.000000 9 H 4.677516 4.422465 2.971625 0.000000 10 H 2.972419 5.712041 4.677664 5.197931 0.000000 11 C 3.807772 5.011871 3.295622 2.130057 3.474457 12 H 4.697565 5.820922 4.016292 2.465190 4.286736 13 C 3.295853 5.363290 3.808083 3.474458 2.130057 14 H 4.016819 6.311823 4.698549 4.286737 2.465190 15 H 2.352706 4.244753 3.329705 3.864445 1.851729 16 H 3.331071 3.530010 2.352958 1.851726 3.864450 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449559 2.156734 0.000000 14 H 2.156734 2.366123 1.105290 0.000000 15 H 2.792915 3.865531 2.142882 3.115315 0.000000 16 H 2.142881 3.115314 2.792918 3.865534 2.213392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859168 1.8041922 1.3649345 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8872398605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750985555453E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490122 0.000280805 -0.000046445 2 6 0.000271495 -0.000003971 0.000051490 3 6 0.000271615 0.000004145 0.000051744 4 6 -0.000488655 -0.000280990 -0.000045802 5 1 0.000270574 -0.000162986 -0.000196414 6 1 -0.000347990 -0.000159569 0.000186756 7 1 0.000270250 0.000162565 -0.000196342 8 1 -0.000348329 0.000159971 0.000186832 9 1 0.000021636 0.000000403 0.000003496 10 1 0.000021722 -0.000000370 0.000003568 11 6 0.000230754 -0.000000886 -0.000004120 12 1 0.000014163 0.000000347 -0.000004224 13 6 0.000231401 0.000000878 -0.000003383 14 1 0.000014448 -0.000000299 -0.000004063 15 1 0.000028380 0.000000077 0.000008406 16 1 0.000028657 -0.000000118 0.000008502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490122 RMS 0.000179324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374411504 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21849 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426863 0.662191 -0.351040 2 6 0 0.844478 1.503773 0.504270 3 6 0 0.845794 -1.503298 0.504040 4 6 0 -2.426400 -0.663902 -0.350422 5 1 0 -3.317284 1.256278 -0.103061 6 1 0 -1.533216 1.254234 -0.598868 7 1 0 -3.316406 -1.258378 -0.101891 8 1 0 -1.532332 -1.255549 -0.597687 9 1 0 0.901639 -2.598608 0.457546 10 1 0 0.899822 2.599140 0.458533 11 6 0 1.700681 -0.724119 -0.162953 12 1 0 2.492684 -1.182062 -0.783185 13 6 0 1.700331 0.725447 -0.162477 14 1 0 2.492627 1.184178 -0.781751 15 1 0 0.038343 1.106352 1.135430 16 1 0 0.040042 -1.106685 1.136192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.484463 0.000000 3 C 4.016315 3.007072 0.000000 4 C 1.326093 4.015962 3.484529 0.000000 5 H 1.098765 4.213118 5.031407 2.131186 0.000000 6 H 1.100245 2.632985 3.805270 2.130434 1.851683 7 H 2.131185 5.030891 4.213200 1.098763 2.514656 8 H 2.130434 3.804916 2.632615 1.100247 3.120895 9 H 4.729223 4.103046 1.097718 3.933414 5.742277 10 H 3.933702 1.097718 4.103047 4.729229 4.461239 11 C 4.358193 2.478260 1.335226 4.131775 5.394955 12 H 5.271618 3.404091 2.114802 4.965195 6.337492 13 C 4.131983 1.335226 2.478262 4.358385 5.045966 14 H 4.965819 2.114802 3.404093 5.272406 5.849862 15 H 2.912749 1.098253 2.803731 3.378833 3.580024 16 H 3.380296 2.803736 1.098251 2.913660 4.288471 6 7 8 9 10 6 H 0.000000 7 H 3.120893 0.000000 8 H 2.509783 1.851687 0.000000 9 H 4.678560 4.461064 2.973473 0.000000 10 H 2.974314 5.742047 4.678632 5.197749 0.000000 11 C 3.816018 5.045822 3.305114 2.130069 3.474431 12 H 4.709286 5.849403 4.029958 2.465247 4.286789 13 C 3.305432 5.395080 3.816263 3.474432 2.130069 14 H 4.030603 6.338230 4.710249 4.286791 2.465248 15 H 2.345091 4.286870 3.324047 3.864135 1.851689 16 H 3.325585 3.580727 2.345390 1.851687 3.864141 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449566 2.156778 0.000000 14 H 2.156778 2.366240 1.105291 0.000000 15 H 2.792810 3.865451 2.142862 3.115309 0.000000 16 H 2.142862 3.115308 2.792814 3.865454 2.213038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867748 1.7818302 1.3520797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7204790921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000269 0.000000 0.000025 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750211791573E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452989 0.000299436 -0.000046994 2 6 0.000260456 -0.000005698 0.000060409 3 6 0.000260588 0.000005891 0.000060659 4 6 -0.000451359 -0.000299574 -0.000046272 5 1 0.000304223 -0.000173827 -0.000189176 6 1 -0.000375172 -0.000170253 0.000179551 7 1 0.000303827 0.000173375 -0.000189102 8 1 -0.000375580 0.000170693 0.000179626 9 1 0.000020616 0.000000503 0.000004324 10 1 0.000020712 -0.000000466 0.000004396 11 6 0.000202528 -0.000002605 -0.000012835 12 1 0.000009353 0.000000837 -0.000005330 13 6 0.000203223 0.000002522 -0.000012072 14 1 0.000009706 -0.000000766 -0.000005203 15 1 0.000029759 0.000000586 0.000008983 16 1 0.000030108 -0.000000652 0.000009036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452989 RMS 0.000179273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.413133268 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46789 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443330 0.662185 -0.353021 2 6 0 0.854205 1.503679 0.506879 3 6 0 0.855528 -1.503202 0.506657 4 6 0 -2.442831 -0.663899 -0.352378 5 1 0 -3.342887 1.256304 -0.140504 6 1 0 -1.540491 1.254139 -0.565529 7 1 0 -3.341940 -1.258488 -0.139287 8 1 0 -1.539538 -1.255377 -0.564299 9 1 0 0.910843 -2.598518 0.459703 10 1 0 0.909062 2.599053 0.460729 11 6 0 1.707908 -0.724122 -0.163655 12 1 0 2.497278 -1.182120 -0.787197 13 6 0 1.707585 0.725451 -0.163149 14 1 0 2.497317 1.184236 -0.785652 15 1 0 0.051041 1.106183 1.141722 16 1 0 0.052819 -1.106513 1.142577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.510168 0.000000 3 C 4.038615 3.006881 0.000000 4 C 1.326084 4.038213 3.510205 0.000000 5 H 1.098791 4.253925 5.065607 2.131237 0.000000 6 H 1.100313 2.635696 3.807022 2.130381 1.851832 7 H 2.131235 5.065049 4.253923 1.098790 2.514792 8 H 2.130381 3.806549 2.635280 1.100316 3.120931 9 H 4.747966 4.102860 1.097717 3.955927 5.771838 10 H 3.956284 1.097717 4.102861 4.747967 4.499280 11 C 4.380695 2.478210 1.335228 4.155464 5.425233 12 H 5.291463 3.404092 2.114827 4.986211 6.361733 13 C 4.155737 1.335228 2.478212 4.380874 5.078344 14 H 4.986953 2.114828 3.404094 5.292296 5.876171 15 H 2.941645 1.098226 2.803461 3.403663 3.631168 16 H 3.405271 2.803468 1.098225 2.942630 4.331284 6 7 8 9 10 6 H 0.000000 7 H 3.120928 0.000000 8 H 2.509517 1.851836 0.000000 9 H 4.680075 4.498959 2.976067 0.000000 10 H 2.976963 5.771625 4.680059 5.197572 0.000000 11 C 3.824541 5.078100 3.314914 2.130082 3.474407 12 H 4.721024 5.875549 4.043628 2.465303 4.286843 13 C 3.315330 5.425337 3.824710 3.474408 2.130081 14 H 4.044407 6.362516 4.721960 4.286845 2.465304 15 H 2.338711 4.329546 3.319249 3.863835 1.851651 16 H 3.320985 3.631895 2.339058 1.851648 3.863843 11 12 13 14 15 11 C 0.000000 12 H 1.105293 0.000000 13 C 1.449573 2.156822 0.000000 14 H 2.156821 2.366357 1.105292 0.000000 15 H 2.792711 3.865376 2.142844 3.115305 0.000000 16 H 2.142845 3.115305 2.792716 3.865380 2.212697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865116 1.7602931 1.3397282 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5565923102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749482922226E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.08D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414849 0.000318271 -0.000046377 2 6 0.000247719 -0.000008035 0.000066176 3 6 0.000247860 0.000008260 0.000066424 4 6 -0.000413045 -0.000318367 -0.000045577 5 1 0.000338529 -0.000184852 -0.000178857 6 1 -0.000402753 -0.000181014 0.000169439 7 1 0.000338053 0.000184370 -0.000178787 8 1 -0.000403239 0.000181489 0.000169505 9 1 0.000019451 0.000000628 0.000004956 10 1 0.000019558 -0.000000586 0.000005025 11 6 0.000175004 -0.000004877 -0.000019483 12 1 0.000004519 0.000001451 -0.000005605 13 6 0.000175756 0.000004708 -0.000018698 14 1 0.000004947 -0.000001352 -0.000005526 15 1 0.000031031 0.000001173 0.000008695 16 1 0.000031459 -0.000001267 0.000008691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414849 RMS 0.000180022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454590944 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71729 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459429 0.662180 -0.355109 2 6 0 0.864031 1.503588 0.509899 3 6 0 0.865361 -1.503108 0.509687 4 6 0 -2.458888 -0.663897 -0.354438 5 1 0 -3.366905 1.256335 -0.179430 6 1 0 -1.548589 1.254037 -0.530927 7 1 0 -3.365880 -1.258612 -0.178159 8 1 0 -1.547557 -1.255188 -0.529643 9 1 0 0.920139 -2.598431 0.462267 10 1 0 0.918398 2.598968 0.463338 11 6 0 1.714626 -0.724125 -0.164685 12 1 0 2.500816 -1.182178 -0.792195 13 6 0 1.714333 0.725454 -0.164145 14 1 0 2.500964 1.184293 -0.790526 15 1 0 0.064342 1.106021 1.149026 16 1 0 0.066211 -1.106347 1.149984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.535759 0.000000 3 C 4.060859 3.006697 0.000000 4 C 1.326077 4.060402 3.535763 0.000000 5 H 1.098816 4.293848 5.099166 2.131294 0.000000 6 H 1.100380 2.639380 3.809447 2.130321 1.851980 7 H 2.131292 5.098561 4.293753 1.098815 2.514947 8 H 2.130321 3.808839 2.638910 1.100384 3.120965 9 H 4.766672 4.102679 1.097716 3.978347 5.800839 10 H 3.978783 1.097716 4.102681 4.766666 4.536479 11 C 4.402367 2.478161 1.335231 4.178260 5.453843 12 H 5.310059 3.404094 2.114853 5.005887 6.383728 13 C 4.178607 1.335231 2.478163 4.402531 5.108919 14 H 5.006764 2.114853 3.404097 5.310942 5.900044 15 H 2.971336 1.098201 2.803201 3.429242 3.682506 16 H 3.431012 2.803210 1.098199 2.972401 4.374459 6 7 8 9 10 6 H 0.000000 7 H 3.120961 0.000000 8 H 2.509226 1.851985 0.000000 9 H 4.682153 4.535991 2.979548 0.000000 10 H 2.980507 5.800645 4.682036 5.197399 0.000000 11 C 3.833514 5.108561 3.325216 2.130094 3.474383 12 H 4.732978 5.899237 4.057535 2.465357 4.286896 13 C 3.325746 5.453923 3.833596 3.474384 2.130094 14 H 4.058464 6.384562 4.733883 4.286898 2.465359 15 H 2.333601 4.372566 3.315336 3.863545 1.851613 16 H 3.317296 3.683259 2.333998 1.851611 3.863556 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449579 2.156865 0.000000 14 H 2.156864 2.366472 1.105294 0.000000 15 H 2.792616 3.865306 2.142829 3.115303 0.000000 16 H 2.142830 3.115303 2.792622 3.865311 2.212368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851527 1.7395803 1.3278795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3956728277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000235 0.000000 0.000044 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748801784060E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375475 0.000336784 -0.000044523 2 6 0.000232844 -0.000010777 0.000068505 3 6 0.000232987 0.000011046 0.000068752 4 6 -0.000373492 -0.000336841 -0.000043643 5 1 0.000372679 -0.000195755 -0.000164970 6 1 -0.000429893 -0.000191547 0.000155961 7 1 0.000372117 0.000195248 -0.000164914 8 1 -0.000430461 0.000192050 0.000156012 9 1 0.000018118 0.000000766 0.000005355 10 1 0.000018240 -0.000000720 0.000005423 11 6 0.000148430 -0.000007531 -0.000023875 12 1 -0.000000151 0.000002139 -0.000005087 13 6 0.000149240 0.000007270 -0.000023068 14 1 0.000000362 -0.000002008 -0.000005058 15 1 0.000031968 0.000001792 0.000007596 16 1 0.000032486 -0.000001916 0.000007534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430461 RMS 0.000181341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498450388 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458989 0.662180 -0.354967 2 6 0 0.863807 1.503590 0.509821 3 6 0 0.865137 -1.503110 0.509608 4 6 0 -2.458449 -0.663897 -0.354296 5 1 0 -3.366134 1.256321 -0.181546 6 1 0 -1.548501 1.254043 -0.528596 7 1 0 -3.365109 -1.258602 -0.180275 8 1 0 -1.547470 -1.255190 -0.527313 9 1 0 0.919876 -2.598432 0.462150 10 1 0 0.918135 2.598969 0.463220 11 6 0 1.714397 -0.724125 -0.164748 12 1 0 2.500563 -1.182178 -0.792268 13 6 0 1.714103 0.725454 -0.164209 14 1 0 2.500708 1.184293 -0.790603 15 1 0 0.064177 1.106016 1.148999 16 1 0 0.066043 -1.106343 1.149953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.535081 0.000000 3 C 4.060269 3.006701 0.000000 4 C 1.326078 4.059813 3.535085 0.000000 5 H 1.098176 4.293196 5.098609 2.130956 0.000000 6 H 1.099744 2.638146 3.808597 2.129996 1.850470 7 H 2.130957 5.098007 4.293100 1.098176 2.514924 8 H 2.129995 3.807988 2.637677 1.099747 3.120061 9 H 4.766131 4.102682 1.097715 3.977699 5.800289 10 H 3.978133 1.097715 4.102684 4.766125 4.535789 11 C 4.401724 2.478157 1.335222 4.177583 5.452912 12 H 5.309430 3.404079 2.114828 5.005220 6.382585 13 C 4.177929 1.335221 2.478159 4.401888 5.107928 14 H 5.006094 2.114829 3.404083 5.310311 5.898811 15 H 2.970736 1.098189 2.803194 3.428722 3.682388 16 H 3.430488 2.803203 1.098188 2.971798 4.374347 6 7 8 9 10 6 H 0.000000 7 H 3.120061 0.000000 8 H 2.509233 1.850475 0.000000 9 H 4.681456 4.535301 2.978445 0.000000 10 H 2.979399 5.800097 4.681336 5.197402 0.000000 11 C 3.833019 5.107572 3.324645 2.130092 3.474383 12 H 4.732823 5.898007 4.057352 2.465342 4.286887 13 C 3.325172 5.452993 3.833100 3.474384 2.130092 14 H 4.058276 6.383420 4.733724 4.286890 2.465344 15 H 2.331731 4.372459 3.314019 3.863537 1.851606 16 H 3.315977 3.683137 2.332124 1.851603 3.863547 11 12 13 14 15 11 C 0.000000 12 H 1.105283 0.000000 13 C 1.449580 2.156858 0.000000 14 H 2.156859 2.366472 1.105283 0.000000 15 H 2.792593 3.865271 2.142801 3.115263 0.000000 16 H 2.142802 3.115262 2.792598 3.865277 2.212360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853713 1.7401916 1.3282149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4047306908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748788190856E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377559 0.000000743 -0.000050142 2 6 0.000234259 -0.000002140 0.000075978 3 6 0.000234438 0.000002192 0.000076203 4 6 -0.000376498 -0.000000799 -0.000049404 5 1 -0.000044666 -0.000000519 -0.000081432 6 1 -0.000018535 -0.000000721 0.000072609 7 1 -0.000044498 0.000000321 -0.000081316 8 1 -0.000018368 0.000000911 0.000072726 9 1 0.000018591 0.000000173 0.000005452 10 1 0.000018683 -0.000000169 0.000005556 11 6 0.000153363 -0.000000079 -0.000028365 12 1 0.000005985 -0.000000112 -0.000010906 13 6 0.000154128 0.000000084 -0.000027516 14 1 0.000006225 0.000000109 -0.000010638 15 1 0.000027126 -0.000000320 0.000015484 16 1 0.000027327 0.000000325 0.000015710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377559 RMS 0.000101141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007023294 Magnitude of analytic gradient = 0.0007007259 Magnitude of difference = 0.0000055938 Angle between gradients (degrees)= 0.4377 Pt 81 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795534006 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.96667 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475128 0.662176 -0.357247 2 6 0 0.873899 1.503500 0.513237 3 6 0 0.875237 -1.503018 0.513034 4 6 0 -2.474539 -0.663895 -0.356542 5 1 0 -3.389181 1.256369 -0.219865 6 1 0 -1.557617 1.253935 -0.494935 7 1 0 -3.388064 -1.258751 -0.218530 8 1 0 -1.556494 -1.254983 -0.493587 9 1 0 0.929473 -2.598346 0.465149 10 1 0 0.927782 2.598885 0.466275 11 6 0 1.720866 -0.724128 -0.166004 12 1 0 2.503412 -1.182236 -0.798015 13 6 0 1.720609 0.725457 -0.165424 14 1 0 2.503690 1.184349 -0.796201 15 1 0 0.078096 1.105864 1.157110 16 1 0 0.080072 -1.106187 1.158189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.561116 0.000000 3 C 4.082940 3.006518 0.000000 4 C 1.326071 4.082420 3.561080 0.000000 5 H 1.098832 4.332708 5.131921 2.131353 0.000000 6 H 1.100438 2.644042 3.812554 2.130251 1.852106 7 H 2.131350 5.131261 4.332503 1.098831 2.515121 8 H 2.130253 3.811789 2.643505 1.100442 3.120986 9 H 4.785253 4.102504 1.097715 4.000572 5.829137 10 H 4.001104 1.097715 4.102506 4.785243 4.572670 11 C 4.423209 2.478114 1.335234 4.200162 5.480680 12 H 5.327475 3.404097 2.114877 5.024298 6.403413 13 C 4.200596 1.335234 2.478116 4.423357 5.137586 14 H 5.025333 2.114877 3.404100 5.328421 5.921425 15 H 3.001515 1.098176 2.802950 3.455305 3.733728 16 H 3.457268 2.802961 1.098174 3.002677 4.417739 6 7 8 9 10 6 H 0.000000 7 H 3.120982 0.000000 8 H 2.508919 1.852111 0.000000 9 H 4.684810 4.571985 2.983928 0.000000 10 H 2.984966 5.828966 4.684577 5.197231 0.000000 11 C 3.843095 5.137095 3.336197 2.130106 3.474360 12 H 4.745392 5.920400 4.071953 2.465407 4.286947 13 C 3.336860 5.480733 3.843077 3.474361 2.130106 14 H 4.073060 6.404311 4.746263 4.286950 2.465409 15 H 2.329535 4.415660 3.312142 3.863265 1.851576 16 H 3.314366 3.734514 2.329989 1.851574 3.863278 11 12 13 14 15 11 C 0.000000 12 H 1.105296 0.000000 13 C 1.449585 2.156907 0.000000 14 H 2.156906 2.366586 1.105295 0.000000 15 H 2.792524 3.865239 2.142815 3.115299 0.000000 16 H 2.142816 3.115300 2.792532 3.865245 2.212051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828213 1.7197079 1.3165347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2381884984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000225 0.000000 0.000051 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748172124359E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335345 0.000351476 -0.000042002 2 6 0.000216032 -0.000013320 0.000068106 3 6 0.000216168 0.000013657 0.000068351 4 6 -0.000333139 -0.000351502 -0.000041031 5 1 0.000401326 -0.000204384 -0.000146063 6 1 -0.000451464 -0.000199814 0.000137656 7 1 0.000400659 0.000203838 -0.000146022 8 1 -0.000452137 0.000200363 0.000137688 9 1 0.000016650 0.000000876 0.000005525 10 1 0.000016789 -0.000000822 0.000005585 11 6 0.000123249 -0.000010081 -0.000026282 12 1 -0.000004271 0.000002773 -0.000004146 13 6 0.000124158 0.000009702 -0.000025428 14 1 -0.000003639 -0.000002595 -0.000004195 15 1 0.000032163 0.000002289 0.000006207 16 1 0.000032800 -0.000002456 0.000006051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452137 RMS 0.000181767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.519034854 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474655 0.662176 -0.357078 2 6 0 0.873646 1.503501 0.513129 3 6 0 0.874984 -1.503019 0.512925 4 6 0 -2.474067 -0.663895 -0.356373 5 1 0 -3.388262 1.256354 -0.222014 6 1 0 -1.557609 1.253942 -0.492519 7 1 0 -3.387146 -1.258740 -0.220679 8 1 0 -1.556488 -1.254986 -0.491172 9 1 0 0.929184 -2.598346 0.465007 10 1 0 0.927492 2.598885 0.466130 11 6 0 1.720632 -0.724128 -0.166063 12 1 0 2.503175 -1.182236 -0.798051 13 6 0 1.720373 0.725457 -0.165485 14 1 0 2.503449 1.184349 -0.796244 15 1 0 0.077881 1.105858 1.157019 16 1 0 0.079852 -1.106182 1.158091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.560366 0.000000 3 C 4.082286 3.006521 0.000000 4 C 1.326072 4.081767 3.560330 0.000000 5 H 1.098166 4.331902 5.131232 2.131000 0.000000 6 H 1.099775 2.642841 3.811727 2.129913 1.850533 7 H 2.131000 5.130575 4.331697 1.098165 2.515094 8 H 2.129912 3.810961 2.642307 1.099778 3.120044 9 H 4.784658 4.102506 1.097713 3.999861 5.828469 10 H 4.000390 1.097713 4.102508 4.784647 4.571834 11 C 4.422528 2.478108 1.335222 4.199445 5.479620 12 H 5.326829 3.404077 2.114845 5.023614 6.402154 13 C 4.199878 1.335222 2.478110 4.422676 5.136458 14 H 5.024644 2.114846 3.404081 5.327772 5.920066 15 H 3.000797 1.098161 2.802940 3.454681 3.733434 16 H 3.456636 2.802950 1.098159 3.001953 4.417474 6 7 8 9 10 6 H 0.000000 7 H 3.120044 0.000000 8 H 2.508929 1.850538 0.000000 9 H 4.684135 4.571151 2.982861 0.000000 10 H 2.983891 5.828300 4.683899 5.197232 0.000000 11 C 3.842681 5.135970 3.335719 2.130102 3.474357 12 H 4.745343 5.919045 4.071895 2.465387 4.286935 13 C 3.336377 5.479675 3.842661 3.474359 2.130102 14 H 4.072994 6.403051 4.746210 4.286939 2.465389 15 H 2.327602 4.415403 3.310782 3.863253 1.851566 16 H 3.313001 3.734214 2.328050 1.851563 3.863266 11 12 13 14 15 11 C 0.000000 12 H 1.105281 0.000000 13 C 1.449585 2.156899 0.000000 14 H 2.156899 2.366586 1.105281 0.000000 15 H 2.792495 3.865194 2.142779 3.115249 0.000000 16 H 2.142780 3.115248 2.792501 3.865200 2.212041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830678 1.7203571 1.3168925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2477657529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748157543034E-01 A.U. after 8 cycles NFock= 7 Conv=0.93D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337455 0.000001423 -0.000047436 2 6 0.000216014 -0.000002273 0.000076551 3 6 0.000216183 0.000002311 0.000076778 4 6 -0.000336315 -0.000001445 -0.000046639 5 1 -0.000036694 -0.000000908 -0.000077416 6 1 -0.000019524 -0.000000947 0.000069019 7 1 -0.000036514 0.000000703 -0.000077293 8 1 -0.000019343 0.000001148 0.000069142 9 1 0.000017162 -0.000000388 0.000005588 10 1 0.000017265 0.000000397 0.000005700 11 6 0.000129893 -0.000000085 -0.000032134 12 1 0.000003711 -0.000000095 -0.000011472 13 6 0.000130721 0.000000067 -0.000031239 14 1 0.000003970 0.000000089 -0.000011190 15 1 0.000025355 -0.000000466 0.000015903 16 1 0.000025572 0.000000468 0.000016139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337455 RMS 0.000091315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006344784 Magnitude of analytic gradient = 0.0006326520 Magnitude of difference = 0.0000061960 Angle between gradients (degrees)= 0.5354 Pt 82 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000819 at pt 128 Maximum DWI gradient std dev = 0.857906545 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21603 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490480 0.662173 -0.359449 2 6 0 0.883824 1.503415 0.516876 3 6 0 0.885170 -1.502931 0.516684 4 6 0 -2.489834 -0.663893 -0.358704 5 1 0 -3.409582 1.256403 -0.261412 6 1 0 -1.567808 1.253831 -0.457968 7 1 0 -3.408355 -1.258905 -0.260002 8 1 0 -1.566577 -1.254759 -0.456544 9 1 0 0.938880 -2.598264 0.468357 10 1 0 0.937251 2.598805 0.469547 11 6 0 1.726662 -0.724131 -0.167584 12 1 0 2.505127 -1.182294 -0.804579 13 6 0 1.726448 0.725459 -0.166958 14 1 0 2.505560 1.184402 -0.802595 15 1 0 0.092271 1.105715 1.165888 16 1 0 0.094373 -1.106034 1.167106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.586301 0.000000 3 C 4.104911 3.006346 0.000000 4 C 1.326066 4.104318 3.586215 0.000000 5 H 1.098849 4.370364 5.163743 2.131416 0.000000 6 H 1.100495 2.650115 3.816645 2.130175 1.852234 7 H 2.131414 5.163017 4.370029 1.098847 2.515308 8 H 2.130177 3.815695 2.649495 1.100499 3.121006 9 H 4.803772 4.102335 1.097714 4.022673 5.856632 10 H 4.023322 1.097714 4.102338 4.803759 4.607744 11 C 4.443303 2.478068 1.335238 4.221255 5.505663 12 H 5.343808 3.404100 2.114900 5.041544 6.420751 13 C 4.221794 1.335238 2.478071 4.443433 5.164265 14 H 5.042769 2.114900 3.404104 5.344829 5.940284 15 H 3.032159 1.098152 2.802710 3.481832 3.784556 16 H 3.484019 2.802723 1.098151 3.033431 4.460882 6 7 8 9 10 6 H 0.000000 7 H 3.121000 0.000000 8 H 2.508590 1.852240 0.000000 9 H 4.688304 4.606826 2.989609 0.000000 10 H 2.990746 5.856489 4.687937 5.197070 0.000000 11 C 3.853595 5.163616 3.348207 2.130117 3.474336 12 H 4.758533 5.938998 4.087193 2.465454 4.286997 13 C 3.349028 5.505685 3.853458 3.474338 2.130117 14 H 4.088511 6.421726 4.759366 4.287001 2.465457 15 H 2.326953 4.458584 3.309970 3.862998 1.851540 16 H 3.312503 3.785381 2.327469 1.851538 3.863013 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449590 2.156947 0.000000 14 H 2.156947 2.366698 1.105296 0.000000 15 H 2.792439 3.865177 2.142803 3.115298 0.000000 16 H 2.142806 3.115299 2.792448 3.865184 2.211751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794886 1.7005813 1.3056443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0831593167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000210 0.000000 0.000058 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747600125393E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293537 0.000366137 -0.000037951 2 6 0.000196182 -0.000016094 0.000063580 3 6 0.000196298 0.000016516 0.000063821 4 6 -0.000291089 -0.000366135 -0.000036888 5 1 0.000430184 -0.000213149 -0.000123862 6 1 -0.000472848 -0.000208065 0.000116310 7 1 0.000429397 0.000212567 -0.000123847 8 1 -0.000473636 0.000208652 0.000116313 9 1 0.000014944 0.000000999 0.000005401 10 1 0.000015109 -0.000000937 0.000005459 11 6 0.000099443 -0.000012891 -0.000026017 12 1 -0.000008019 0.000003457 -0.000002340 13 6 0.000100451 0.000012382 -0.000025127 14 1 -0.000007249 -0.000003225 -0.000002470 15 1 0.000031795 0.000002804 0.000003934 16 1 0.000032573 -0.000003019 0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473636 RMS 0.000182825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000586 at pt 32 Maximum DWI gradient std dev = 0.577533596 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489934 0.662174 -0.359247 2 6 0 0.883524 1.503416 0.516737 3 6 0 0.884870 -1.502932 0.516544 4 6 0 -2.489289 -0.663893 -0.358503 5 1 0 -3.408487 1.256386 -0.263780 6 1 0 -1.567831 1.253841 -0.455276 7 1 0 -3.407262 -1.258891 -0.262371 8 1 0 -1.566602 -1.254765 -0.453854 9 1 0 0.938541 -2.598265 0.468182 10 1 0 0.936909 2.598806 0.469368 11 6 0 1.726401 -0.724131 -0.167642 12 1 0 2.504880 -1.182294 -0.804587 13 6 0 1.726186 0.725459 -0.167019 14 1 0 2.505308 1.184402 -0.802613 15 1 0 0.091995 1.105708 1.165744 16 1 0 0.094091 -1.106028 1.166954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.585423 0.000000 3 C 4.104144 3.006348 0.000000 4 C 1.326067 4.103552 3.585337 0.000000 5 H 1.098153 4.369392 5.162911 2.131048 0.000000 6 H 1.099803 2.648818 3.815753 2.129824 1.850592 7 H 2.131048 5.162189 4.369057 1.098153 2.515278 8 H 2.129823 3.814803 2.648201 1.099806 3.120023 9 H 4.803076 4.102337 1.097713 4.021843 5.855830 10 H 4.022487 1.097713 4.102339 4.803062 4.606741 11 C 4.442526 2.478060 1.335222 4.220439 5.504431 12 H 5.343086 3.404076 2.114860 5.040780 6.419310 13 C 4.220974 1.335222 2.478063 4.442656 5.162955 14 H 5.041998 2.114861 3.404080 5.344102 5.938728 15 H 3.031284 1.098135 2.802697 3.481069 3.784127 16 H 3.483247 2.802710 1.098133 3.032549 4.460499 6 7 8 9 10 6 H 0.000000 7 H 3.120023 0.000000 8 H 2.508606 1.850598 0.000000 9 H 4.687578 4.605826 2.988458 0.000000 10 H 2.989585 5.855689 4.687207 5.197071 0.000000 11 C 3.853190 5.162310 3.347739 2.130111 3.474333 12 H 4.758545 5.937449 4.087204 2.465428 4.286982 13 C 3.348555 5.504455 3.853052 3.474335 2.130111 14 H 4.088511 6.420283 4.759372 4.286986 2.465431 15 H 2.324795 4.458211 3.308455 3.862984 1.851529 16 H 3.310981 3.784945 2.325304 1.851526 3.862999 11 12 13 14 15 11 C 0.000000 12 H 1.105279 0.000000 13 C 1.449590 2.156938 0.000000 14 H 2.156939 2.366697 1.105279 0.000000 15 H 2.792403 3.865122 2.142761 3.115237 0.000000 16 H 2.142762 3.115236 2.792411 3.865130 2.211737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797655 1.7013156 1.3060523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0937148411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747584162139E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295624 0.000001382 -0.000043570 2 6 0.000194316 -0.000001643 0.000074273 3 6 0.000194473 0.000001676 0.000074497 4 6 -0.000294400 -0.000001377 -0.000042734 5 1 -0.000029274 -0.000000894 -0.000071778 6 1 -0.000020120 -0.000001018 0.000064058 7 1 -0.000029079 0.000000681 -0.000071644 8 1 -0.000019925 0.000001232 0.000064190 9 1 0.000015464 0.000000132 0.000005535 10 1 0.000015575 -0.000000130 0.000005647 11 6 0.000107966 -0.000000092 -0.000033602 12 1 0.000001931 -0.000000086 -0.000011417 13 6 0.000108875 0.000000053 -0.000032647 14 1 0.000002208 0.000000077 -0.000011125 15 1 0.000023695 -0.000000233 0.000015038 16 1 0.000023919 0.000000239 0.000015279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295624 RMS 0.000080825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0005623337 Magnitude of analytic gradient = 0.0005599694 Magnitude of difference = 0.0000080428 Angle between gradients (degrees)= 0.7849 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000719 at pt 151 Maximum DWI gradient std dev = 0.930426592 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 14.46538 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505501 0.662171 -0.361693 2 6 0 0.893779 1.503334 0.520751 3 6 0 0.895133 -1.502848 0.520573 4 6 0 -2.504785 -0.663890 -0.360901 5 1 0 -3.428011 1.256432 -0.303977 6 1 0 -1.579298 1.253730 -0.420086 7 1 0 -3.426652 -1.259074 -0.302478 8 1 0 -1.577934 -1.254516 -0.418573 9 1 0 0.948342 -2.598187 0.471835 10 1 0 0.946790 2.598730 0.473101 11 6 0 1.732058 -0.724134 -0.169377 12 1 0 2.506075 -1.182351 -0.811733 13 6 0 1.731897 0.725460 -0.168696 14 1 0 2.506697 1.184453 -0.809548 15 1 0 0.106759 1.105577 1.175178 16 1 0 0.109010 -1.105892 1.176562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.611283 0.000000 3 C 4.126744 3.006182 0.000000 4 C 1.326062 4.126064 3.611133 0.000000 5 H 1.098864 4.406700 5.194524 2.131484 0.000000 6 H 1.100547 2.657740 3.821828 2.130093 1.852358 7 H 2.131481 5.193720 4.406207 1.098862 2.515507 8 H 2.130095 3.820658 2.657014 1.100553 3.121021 9 H 4.822213 4.102175 1.097713 4.044630 5.883233 10 H 4.045423 1.097713 4.102178 4.822200 4.641605 11 C 4.462705 2.478024 1.335242 4.241597 5.528750 12 H 5.359169 3.404103 2.114921 5.057743 6.435748 13 C 4.242263 1.335241 2.478028 4.462814 5.188919 14 H 5.059198 2.114920 3.404108 5.360280 5.956639 15 H 3.063084 1.098128 2.802485 3.508662 3.834743 16 H 3.511117 2.802500 1.098128 3.064487 4.503675 6 7 8 9 10 6 H 0.000000 7 H 3.121015 0.000000 8 H 2.508247 1.852365 0.000000 9 H 4.692733 4.640404 2.996723 0.000000 10 H 2.997987 5.883125 4.692208 5.196917 0.000000 11 C 3.865214 5.188079 3.361466 2.130126 3.474313 12 H 4.772646 5.955037 4.103524 2.465495 4.287044 13 C 3.362481 5.528734 3.864936 3.474315 2.130126 14 H 4.105098 6.436814 4.773431 4.287047 2.465498 15 H 2.325856 4.501115 3.308817 3.862748 1.851505 16 H 3.311719 3.835613 2.326440 1.851503 3.862765 11 12 13 14 15 11 C 0.000000 12 H 1.105299 0.000000 13 C 1.449594 2.156987 0.000000 14 H 2.156986 2.366805 1.105297 0.000000 15 H 2.792360 3.865120 2.142793 3.115296 0.000000 16 H 2.142796 3.115298 2.792370 3.865128 2.211470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752383 1.6821599 1.2951795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9304035894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000197 0.000000 0.000063 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747092044938E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250395 0.000380333 -0.000032656 2 6 0.000173152 -0.000018489 0.000055413 3 6 0.000173239 0.000019024 0.000055659 4 6 -0.000247668 -0.000380310 -0.000031478 5 1 0.000457776 -0.000221718 -0.000097887 6 1 -0.000492648 -0.000215987 0.000091444 7 1 0.000456849 0.000221095 -0.000097912 8 1 -0.000493569 0.000216616 0.000091405 9 1 0.000013009 0.000001096 0.000004972 10 1 0.000013206 -0.000001026 0.000005030 11 6 0.000077553 -0.000015442 -0.000023345 12 1 -0.000010975 0.000004061 -0.000000010 13 6 0.000078677 0.000014782 -0.000022412 14 1 -0.000010041 -0.000003763 -0.000000242 15 1 0.000030447 0.000003205 0.000001191 16 1 0.000031388 -0.000003478 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493569 RMS 0.000184313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.690807443 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504865 0.662172 -0.361453 2 6 0 0.893421 1.503335 0.520577 3 6 0 0.894775 -1.502849 0.520397 4 6 0 -2.504150 -0.663890 -0.360662 5 1 0 -3.426704 1.256413 -0.306626 6 1 0 -1.579351 1.253744 -0.417043 7 1 0 -3.425348 -1.259059 -0.305128 8 1 0 -1.577991 -1.254526 -0.415532 9 1 0 0.947940 -2.598187 0.471619 10 1 0 0.946385 2.598730 0.472881 11 6 0 1.731763 -0.724135 -0.169438 12 1 0 2.505812 -1.182351 -0.811717 13 6 0 1.731599 0.725460 -0.168760 14 1 0 2.506427 1.184453 -0.809544 15 1 0 0.106412 1.105568 1.174979 16 1 0 0.108657 -1.105884 1.176352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.610246 0.000000 3 C 4.125836 3.006184 0.000000 4 C 1.326063 4.125159 3.610098 0.000000 5 H 1.098142 4.405532 5.193522 2.131101 0.000000 6 H 1.099829 2.656319 3.820851 2.129731 1.850651 7 H 2.131101 5.192723 4.405041 1.098141 2.515473 8 H 2.129730 3.819682 2.655598 1.099833 3.120002 9 H 4.821392 4.102176 1.097712 4.043653 5.882272 10 H 4.044440 1.097712 4.102179 4.821377 4.640404 11 C 4.461808 2.478015 1.335222 4.240655 5.527311 12 H 5.358348 3.404074 2.114873 5.056874 6.434084 13 C 4.241317 1.335222 2.478018 4.461916 5.187389 14 H 5.058321 2.114874 3.404080 5.359454 5.954842 15 H 3.062024 1.098109 2.802469 3.507736 3.834164 16 H 3.510180 2.802484 1.098107 3.063418 4.503160 6 7 8 9 10 6 H 0.000000 7 H 3.120001 0.000000 8 H 2.508271 1.850658 0.000000 9 H 4.691940 4.639208 2.995462 0.000000 10 H 2.996714 5.882167 4.691411 5.196918 0.000000 11 C 3.864814 5.186554 3.361004 2.130119 3.474309 12 H 4.772724 5.953249 4.103611 2.465463 4.287025 13 C 3.362012 5.527297 3.864535 3.474311 2.130119 14 H 4.105172 6.435148 4.773503 4.287030 2.465467 15 H 2.323422 4.500612 3.307111 3.862731 1.851493 16 H 3.310004 3.835027 2.323999 1.851490 3.862748 11 12 13 14 15 11 C 0.000000 12 H 1.105277 0.000000 13 C 1.449595 2.156975 0.000000 14 H 2.156976 2.366805 1.105277 0.000000 15 H 2.792317 3.865056 2.142744 3.115225 0.000000 16 H 2.142745 3.115224 2.792327 3.865065 2.211454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755442 1.6829988 1.2956498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9420992799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747074616193E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252634 0.000002126 -0.000038450 2 6 0.000169939 -0.000001362 0.000068204 3 6 0.000170071 0.000001395 0.000068438 4 6 -0.000251306 -0.000002102 -0.000037566 5 1 -0.000021253 -0.000001352 -0.000064528 6 1 -0.000020905 -0.000001396 0.000057672 7 1 -0.000021042 0.000001131 -0.000064387 8 1 -0.000020694 0.000001621 0.000057812 9 1 0.000013566 0.000000110 0.000005167 10 1 0.000013692 -0.000000107 0.000005289 11 6 0.000087787 -0.000000109 -0.000032638 12 1 0.000000652 -0.000000067 -0.000010697 13 6 0.000088796 0.000000049 -0.000031606 14 1 0.000000956 0.000000057 -0.000010382 15 1 0.000021066 -0.000000182 0.000013706 16 1 0.000021308 0.000000188 0.000013965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252634 RMS 0.000069724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000296 Magnitude of corrector gradient = 0.0004861092 Magnitude of analytic gradient = 0.0004830640 Magnitude of difference = 0.0000107173 Angle between gradients (degrees)= 1.2150 Pt 84 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 164 Maximum DWI gradient std dev = 1.020129476 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 14.71468 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520267 0.662171 -0.363959 2 6 0 0.903752 1.503259 0.524780 3 6 0 0.905113 -1.502771 0.524618 4 6 0 -2.519461 -0.663888 -0.363108 5 1 0 -3.444428 1.256449 -0.347279 6 1 0 -1.592286 1.253641 -0.381533 7 1 0 -3.442899 -1.259263 -0.345668 8 1 0 -1.590754 -1.254252 -0.379908 9 1 0 0.957857 -2.598114 0.475508 10 1 0 0.956410 2.598660 0.476874 11 6 0 1.737141 -0.724138 -0.171326 12 1 0 2.506438 -1.182407 -0.819290 13 6 0 1.737050 0.725459 -0.170573 14 1 0 2.507307 1.184498 -0.816846 15 1 0 0.121423 1.105455 1.184741 16 1 0 0.123867 -1.105762 1.186337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.636096 0.000000 3 C 4.148466 3.006030 0.000000 4 C 1.326059 4.147681 3.635861 0.000000 5 H 1.098872 4.441629 5.224175 2.131551 0.000000 6 H 1.100588 2.667193 3.828305 2.130003 1.852461 7 H 2.131547 5.223273 4.440935 1.098870 2.515713 8 H 2.130006 3.826864 2.666323 1.100595 3.121025 9 H 4.840611 4.102026 1.097712 4.066479 5.908871 10 H 4.067465 1.097712 4.102029 4.840606 4.674199 11 C 4.481571 2.477983 1.335244 4.261346 5.549986 12 H 5.373784 3.404105 2.114938 5.073127 6.448536 13 C 4.262177 1.335243 2.477987 4.481656 5.211611 14 H 5.074882 2.114937 3.404110 5.375016 5.970663 15 H 3.094107 1.098105 2.802280 3.535630 3.883965 16 H 3.538424 2.802297 1.098105 3.095677 4.545850 6 7 8 9 10 6 H 0.000000 7 H 3.121017 0.000000 8 H 2.507895 1.852469 0.000000 9 H 4.698274 4.672635 3.005515 0.000000 10 H 3.006957 5.908813 4.697558 5.196775 0.000000 11 C 3.878258 5.210525 3.376301 2.130132 3.474290 12 H 4.788058 5.968654 4.121310 2.465528 4.287085 13 C 3.377567 5.549924 3.877803 3.474292 2.130133 14 H 4.123219 6.449723 4.788791 4.287089 2.465531 15 H 2.326365 4.542955 3.308760 3.862520 1.851470 16 H 3.312127 3.884897 2.327036 1.851468 3.862540 11 12 13 14 15 11 C 0.000000 12 H 1.105299 0.000000 13 C 1.449598 2.157023 0.000000 14 H 2.157022 2.366907 1.105297 0.000000 15 H 2.792288 3.865068 2.142783 3.115291 0.000000 16 H 2.142788 3.115295 2.792300 3.865077 2.211219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701912 1.6643382 1.2850694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7791881016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746654942841E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206036 0.000390992 -0.000026205 2 6 0.000146677 -0.000020086 0.000043770 3 6 0.000146716 0.000020807 0.000044023 4 6 -0.000202929 -0.000390963 -0.000024894 5 1 0.000479790 -0.000228296 -0.000068116 6 1 -0.000506669 -0.000221836 0.000063063 7 1 0.000478669 0.000227588 -0.000068188 8 1 -0.000507783 0.000222554 0.000062974 9 1 0.000010825 0.000001152 0.000004222 10 1 0.000011067 -0.000001067 0.000004272 11 6 0.000058049 -0.000017420 -0.000018406 12 1 -0.000012885 0.000004516 0.000002642 13 6 0.000059349 0.000016532 -0.000017405 14 1 -0.000011692 -0.000004107 0.000002241 15 1 0.000027826 0.000003400 -0.000001721 16 1 0.000029026 -0.000003766 -0.000002273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507783 RMS 0.000184986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.772715585 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519515 0.662171 -0.363670 2 6 0 0.903325 1.503260 0.524567 3 6 0 0.904686 -1.502772 0.524403 4 6 0 -2.518712 -0.663888 -0.362821 5 1 0 -3.442863 1.256429 -0.350296 6 1 0 -1.592366 1.253661 -0.378032 7 1 0 -3.441339 -1.259246 -0.348688 8 1 0 -1.590839 -1.254267 -0.376411 9 1 0 0.957380 -2.598115 0.475248 10 1 0 0.955927 2.598660 0.476607 11 6 0 1.736798 -0.724139 -0.171396 12 1 0 2.506143 -1.182407 -0.819262 13 6 0 1.736703 0.725459 -0.170648 14 1 0 2.506999 1.184498 -0.816836 15 1 0 0.121002 1.105445 1.184494 16 1 0 0.123435 -1.105753 1.186074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.634863 0.000000 3 C 4.147386 3.006032 0.000000 4 C 1.326059 4.146604 3.634632 0.000000 5 H 1.098131 4.440232 5.222975 2.131156 0.000000 6 H 1.099851 2.665607 3.827216 2.129634 1.850707 7 H 2.131156 5.222080 4.439541 1.098131 2.515676 8 H 2.129634 3.825777 2.664744 1.099856 3.119980 9 H 4.839634 4.102028 1.097711 4.065319 5.907722 10 H 4.066295 1.097711 4.102031 4.839626 4.672762 11 C 4.480516 2.477972 1.335222 4.260239 5.548291 12 H 5.372828 3.404073 2.114885 5.072117 6.446590 13 C 4.261063 1.335222 2.477976 4.480600 5.209808 14 H 5.073858 2.114886 3.404079 5.374052 5.968558 15 H 3.092836 1.098084 2.802262 3.534517 3.883234 16 H 3.537294 2.802279 1.098082 3.094392 4.545197 6 7 8 9 10 6 H 0.000000 7 H 3.119978 0.000000 8 H 2.507929 1.850715 0.000000 9 H 4.697390 4.671206 3.004109 0.000000 10 H 3.005533 5.907665 4.696670 5.196776 0.000000 11 C 3.877850 5.208730 3.375830 2.130124 3.474285 12 H 4.788203 5.966564 4.121473 2.465492 4.287064 13 C 3.377085 5.548231 3.877395 3.474288 2.130124 14 H 4.123364 6.447773 4.788928 4.287070 2.465496 15 H 2.323593 4.542321 3.306820 3.862501 1.851458 16 H 3.310172 3.884155 2.324252 1.851454 3.862521 11 12 13 14 15 11 C 0.000000 12 H 1.105275 0.000000 13 C 1.449598 2.157010 0.000000 14 H 2.157011 2.366907 1.105275 0.000000 15 H 2.792241 3.864997 2.142729 3.115213 0.000000 16 H 2.142731 3.115212 2.792252 3.865007 2.211200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705163 1.6653089 1.2856196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7922092141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746636215520E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208497 0.000003279 -0.000032162 2 6 0.000142528 -0.000001061 0.000058619 3 6 0.000142619 0.000001103 0.000058870 4 6 -0.000207033 -0.000003245 -0.000031222 5 1 -0.000013163 -0.000002064 -0.000055465 6 1 -0.000021573 -0.000001995 0.000049679 7 1 -0.000012933 0.000001834 -0.000055314 8 1 -0.000021342 0.000002231 0.000049828 9 1 0.000011422 0.000000087 0.000004508 10 1 0.000011570 -0.000000083 0.000004643 11 6 0.000069597 -0.000000133 -0.000029205 12 1 -0.000000080 -0.000000046 -0.000009320 13 6 0.000070740 0.000000053 -0.000028065 14 1 0.000000261 0.000000033 -0.000008973 15 1 0.000017809 -0.000000125 0.000011648 16 1 0.000018074 0.000000134 0.000011933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208497 RMS 0.000057946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000426 Magnitude of corrector gradient = 0.0004053368 Magnitude of analytic gradient = 0.0004014615 Magnitude of difference = 0.0000146784 Angle between gradients (degrees)= 2.0110 Pt 85 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 190 Maximum DWI gradient std dev = 1.110070375 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24923 NET REACTION COORDINATE UP TO THIS POINT = 14.96391 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534921 0.662170 -0.366222 2 6 0 0.913735 1.503194 0.528844 3 6 0 0.915101 -1.502701 0.528704 4 6 0 -2.533991 -0.663886 -0.365293 5 1 0 -3.458905 1.256441 -0.390890 6 1 0 -1.607005 1.253580 -0.342692 7 1 0 -3.457142 -1.259478 -0.389131 8 1 0 -1.605239 -1.253962 -0.340919 9 1 0 0.967428 -2.598049 0.479268 10 1 0 0.966137 2.598599 0.480774 11 6 0 1.742060 -0.724143 -0.173340 12 1 0 2.506509 -1.182462 -0.826979 13 6 0 1.742069 0.725457 -0.172487 14 1 0 2.507726 1.184536 -0.824171 15 1 0 0.136072 1.105355 1.194235 16 1 0 0.138779 -1.105649 1.196128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.660832 0.000000 3 C 4.170157 3.005895 0.000000 4 C 1.326057 4.169236 3.660475 0.000000 5 H 1.098869 4.475129 5.252661 2.131613 0.000000 6 H 1.100612 2.678808 3.836330 2.129904 1.852530 7 H 2.131608 5.251629 4.474158 1.098866 2.515920 8 H 2.129909 3.834530 2.677728 1.100621 3.121009 9 H 4.859046 4.101894 1.097711 4.088301 5.933523 10 H 4.089567 1.097711 4.101897 4.859067 4.705548 11 C 4.500181 2.477945 1.335245 4.280781 5.569567 12 H 5.388041 3.404105 2.114949 5.088096 6.459457 13 C 4.281842 1.335243 2.477949 4.500237 5.232568 14 H 5.090272 2.114947 3.404111 5.389448 5.982775 15 H 3.125002 1.098081 2.802101 3.562524 3.931833 16 H 3.565781 2.802122 1.098081 3.126802 4.587093 6 7 8 9 10 6 H 0.000000 7 H 3.120998 0.000000 8 H 2.507544 1.852540 0.000000 9 H 4.705143 4.703479 3.016271 0.000000 10 H 3.017984 5.933540 4.704187 5.196648 0.000000 11 C 3.893109 5.231142 3.393110 2.130135 3.474267 12 H 4.805188 5.980199 4.140995 2.465550 4.287119 13 C 3.394727 5.569443 3.892420 3.474269 2.130136 14 H 4.143380 6.460815 4.805860 4.287123 2.465553 15 H 2.328611 4.583740 3.309869 3.862322 1.851435 16 H 3.313863 3.932856 2.329400 1.851434 3.862345 11 12 13 14 15 11 C 0.000000 12 H 1.105298 0.000000 13 C 1.449601 2.157055 0.000000 14 H 2.157054 2.367000 1.105295 0.000000 15 H 2.792225 3.865021 2.142773 3.115281 0.000000 16 H 2.142779 3.115287 2.792239 3.865032 2.211007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645541 1.6469440 1.2751948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6282919248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= -0.000184 0.000000 0.000066 Rot= 1.000000 -0.000001 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746296249663E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160812 0.000395584 -0.000018710 2 6 0.000116515 -0.000020238 0.000029136 3 6 0.000116480 0.000021255 0.000029401 4 6 -0.000157160 -0.000395563 -0.000017222 5 1 0.000492585 -0.000231405 -0.000035429 6 1 -0.000511376 -0.000224170 0.000032043 7 1 0.000491181 0.000230532 -0.000035562 8 1 -0.000512777 0.000225057 0.000031885 9 1 0.000008380 0.000001138 0.000003145 10 1 0.000008693 -0.000001033 0.000003182 11 6 0.000041570 -0.000018286 -0.000011595 12 1 -0.000013356 0.000004700 0.000005254 13 6 0.000043129 0.000017055 -0.000010493 14 1 -0.000011762 -0.000004115 0.000004589 15 1 0.000023556 0.000003274 -0.000004388 16 1 0.000025155 -0.000003783 -0.000005235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512777 RMS 0.000183750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 250 Maximum DWI gradient std dev = 0.871983968 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534018 0.662171 -0.365871 2 6 0 0.913229 1.503194 0.528598 3 6 0 0.914594 -1.502703 0.528455 4 6 0 -2.533094 -0.663885 -0.364946 5 1 0 -3.457016 1.256420 -0.394408 6 1 0 -1.607103 1.253606 -0.338575 7 1 0 -3.455262 -1.259459 -0.392654 8 1 0 -1.605346 -1.253983 -0.336809 9 1 0 0.966863 -2.598050 0.478965 10 1 0 0.965561 2.598599 0.480459 11 6 0 1.741642 -0.724143 -0.173437 12 1 0 2.506142 -1.182462 -0.826975 13 6 0 1.741644 0.725457 -0.172593 14 1 0 2.507335 1.184536 -0.824199 15 1 0 0.135586 1.105343 1.193973 16 1 0 0.138274 -1.105640 1.195840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.659359 0.000000 3 C 4.168864 3.005897 0.000000 4 C 1.326057 4.167948 3.659007 0.000000 5 H 1.098122 4.473463 5.251229 2.131214 0.000000 6 H 1.099869 2.677005 3.835092 2.129536 1.850758 7 H 2.131213 5.250207 4.472499 1.098121 2.515881 8 H 2.129536 3.833298 2.675937 1.099875 3.119956 9 H 4.857876 4.101896 1.097710 4.086915 5.932152 10 H 4.088163 1.097710 4.101899 4.857890 4.703830 11 C 4.498908 2.477934 1.335222 4.279448 5.567541 12 H 5.386883 3.404071 2.114893 5.086875 6.457129 13 C 4.280497 1.335221 2.477938 4.498962 5.230410 14 H 5.089025 2.114894 3.404079 5.388274 5.980249 15 H 3.123508 1.098061 2.802083 3.561214 3.930975 16 H 3.564441 2.802103 1.098059 3.125285 4.586319 6 7 8 9 10 6 H 0.000000 7 H 3.119954 0.000000 8 H 2.507590 1.850767 0.000000 9 H 4.704139 4.701780 3.014674 0.000000 10 H 3.016359 5.932168 4.703177 5.196650 0.000000 11 C 3.892667 5.228999 3.392602 2.130127 3.474262 12 H 4.805387 5.977701 4.141221 2.465512 4.287097 13 C 3.394201 5.567419 3.891978 3.474265 2.130127 14 H 4.143574 6.458476 4.806045 4.287103 2.465517 15 H 2.325435 4.582997 3.307651 3.862302 1.851425 16 H 3.311617 3.931981 2.326205 1.851420 3.862325 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157042 0.000000 14 H 2.157043 2.367001 1.105273 0.000000 15 H 2.792176 3.864948 2.142717 3.115202 0.000000 16 H 2.142720 3.115202 2.792189 3.864960 2.210985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648660 1.6480843 1.2758512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6428553443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\IRC calculation TS AM1.chk" B after Tr= 0.000014 0.000000 0.000001 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746276613960E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163589 0.000005126 -0.000024801 2 6 0.000112192 -0.000000751 0.000045637 3 6 0.000112217 0.000000819 0.000045918 4 6 -0.000161926 -0.000005095 -0.000023786 5 1 -0.000004923 -0.000003197 -0.000044532 6 1 -0.000022262 -0.000002976 0.000040010 7 1 -0.000004665 0.000002955 -0.000044370 8 1 -0.000022002 0.000003224 0.000040171 9 1 0.000009029 0.000000064 0.000003556 10 1 0.000009209 -0.000000059 0.000003711 11 6 0.000053648 -0.000000166 -0.000023359 12 1 -0.000000243 -0.000000022 -0.000007313 13 6 0.000054985 0.000000062 -0.000022053 14 1 0.000000154 0.000000006 -0.000006920 15 1 0.000013937 -0.000000067 0.000008904 16 1 0.000014237 0.000000079 0.000009226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163589 RMS 0.000045554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000626 Magnitude of corrector gradient = 0.0003203253 Magnitude of analytic gradient = 0.0003156040 Magnitude of difference = 0.0000207377 Angle between gradients (degrees)= 3.6394 Pt 86 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 234 Maximum DWI gradient std dev = 1.195038333 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24908 NET REACTION COORDINATE UP TO THIS POINT = 15.21299 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001275 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03703 -15.21299 2 -0.03699 -14.96391 3 -0.03695 -14.71468 4 -0.03690 -14.46538 5 -0.03684 -14.21603 6 -0.03678 -13.96667 7 -0.03671 -13.71729 8 -0.03663 -13.46789 9 -0.03656 -13.21849 10 -0.03648 -12.96908 11 -0.03639 -12.71967 12 -0.03630 -12.47026 13 -0.03620 -12.22084 14 -0.03610 -11.97141 15 -0.03600 -11.72198 16 -0.03589 -11.47255 17 -0.03577 -11.22313 18 -0.03565 -10.97371 19 -0.03552 -10.72431 20 -0.03539 -10.47493 21 -0.03525 -10.22554 22 -0.03510 -9.97614 23 -0.03494 -9.72673 24 -0.03478 -9.47730 25 -0.03461 -9.22786 26 -0.03444 -8.97843 27 -0.03427 -8.72900 28 -0.03409 -8.47957 29 -0.03391 -8.23015 30 -0.03372 -7.98073 31 -0.03353 -7.73131 32 -0.03333 -7.48188 33 -0.03312 -7.23245 34 -0.03291 -6.98301 35 -0.03269 -6.73358 36 -0.03245 -6.48414 37 -0.03221 -6.23470 38 -0.03195 -5.98527 39 -0.03168 -5.73584 40 -0.03139 -5.48641 41 -0.03108 -5.23700 42 -0.03075 -4.98759 43 -0.03038 -4.73820 44 -0.02999 -4.48883 45 -0.02954 -4.23948 46 -0.02904 -3.99014 47 -0.02845 -3.74080 48 -0.02777 -3.49145 49 -0.02696 -3.24208 50 -0.02600 -2.99268 51 -0.02485 -2.74325 52 -0.02348 -2.49382 53 -0.02186 -2.24438 54 -0.01996 -1.99494 55 -0.01777 -1.74552 56 -0.01527 -1.49613 57 -0.01247 -1.24676 58 -0.00942 -0.99741 59 -0.00627 -0.74808 60 -0.00328 -0.49875 61 -0.00095 -0.24942 62 0.00000 0.00000 63 -0.00116 0.24948 64 -0.00472 0.49889 65 -0.01037 0.74830 66 -0.01757 0.99771 67 -0.02586 1.24711 68 -0.03492 1.49652 69 -0.04451 1.74593 70 -0.05447 1.99536 71 -0.06462 2.24479 72 -0.07474 2.49423 73 -0.08461 2.74367 74 -0.09392 2.99312 75 -0.10232 3.24255 76 -0.10940 3.49196 77 -0.11475 3.74122 78 -0.11805 3.98929 79 -0.11953 4.22791 80 -0.12039 4.47474 81 -0.12107 4.72411 82 -0.12159 4.97357 83 -0.12199 5.22303 84 -0.12228 5.47250 85 -0.12248 5.72197 86 -0.12260 5.97145 87 -0.12265 6.22097 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534018 0.662171 -0.365871 2 6 0 0.913229 1.503194 0.528598 3 6 0 0.914594 -1.502703 0.528455 4 6 0 -2.533094 -0.663885 -0.364946 5 1 0 -3.457016 1.256420 -0.394408 6 1 0 -1.607103 1.253606 -0.338575 7 1 0 -3.455262 -1.259459 -0.392654 8 1 0 -1.605346 -1.253983 -0.336809 9 1 0 0.966863 -2.598050 0.478965 10 1 0 0.965561 2.598599 0.480459 11 6 0 1.741642 -0.724143 -0.173437 12 1 0 2.506142 -1.182462 -0.826975 13 6 0 1.741644 0.725457 -0.172593 14 1 0 2.507335 1.184536 -0.824199 15 1 0 0.135586 1.105343 1.193973 16 1 0 0.138274 -1.105640 1.195840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.659359 0.000000 3 C 4.168864 3.005897 0.000000 4 C 1.326057 4.167948 3.659007 0.000000 5 H 1.098122 4.473463 5.251229 2.131214 0.000000 6 H 1.099869 2.677005 3.835092 2.129536 1.850758 7 H 2.131213 5.250207 4.472499 1.098121 2.515881 8 H 2.129536 3.833298 2.675937 1.099875 3.119956 9 H 4.857876 4.101896 1.097710 4.086915 5.932152 10 H 4.088163 1.097710 4.101899 4.857890 4.703830 11 C 4.498908 2.477934 1.335222 4.279448 5.567541 12 H 5.386883 3.404071 2.114893 5.086875 6.457129 13 C 4.280497 1.335221 2.477938 4.498962 5.230410 14 H 5.089025 2.114894 3.404079 5.388274 5.980249 15 H 3.123508 1.098061 2.802083 3.561214 3.930975 16 H 3.564441 2.802103 1.098059 3.125285 4.586319 6 7 8 9 10 6 H 0.000000 7 H 3.119954 0.000000 8 H 2.507590 1.850767 0.000000 9 H 4.704139 4.701780 3.014674 0.000000 10 H 3.016359 5.932168 4.703177 5.196650 0.000000 11 C 3.892667 5.228999 3.392602 2.130127 3.474262 12 H 4.805387 5.977701 4.141221 2.465512 4.287097 13 C 3.394201 5.567419 3.891978 3.474265 2.130127 14 H 4.143574 6.458476 4.806045 4.287103 2.465517 15 H 2.325435 4.582997 3.307651 3.862302 1.851425 16 H 3.311617 3.931981 2.326205 1.851420 3.862325 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157042 0.000000 14 H 2.157043 2.367001 1.105273 0.000000 15 H 2.792176 3.864948 2.142717 3.115202 0.000000 16 H 2.142720 3.115202 2.792189 3.864960 2.210985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648660 1.6480843 1.2758512 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21617 -1.12678 -0.88986 -0.80275 Alpha occ. eigenvalues -- -0.70178 -0.62132 -0.58094 -0.55062 -0.52241 Alpha occ. eigenvalues -- -0.51508 -0.45110 -0.44236 -0.43835 -0.43119 Alpha occ. eigenvalues -- -0.38598 -0.34458 Alpha virt. eigenvalues -- 0.01557 0.05448 0.08365 0.14373 0.14418 Alpha virt. eigenvalues -- 0.14966 0.15622 0.16362 0.16811 0.18596 Alpha virt. eigenvalues -- 0.18773 0.18920 0.20633 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21474 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211705 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221213 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887289 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.135204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879816 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.135212 0.000000 0.000000 0.000000 14 H 0.000000 0.879816 0.000000 0.000000 15 H 0.000000 0.000000 0.885685 0.000000 16 H 0.000000 0.000000 0.000000 0.885691 Mulliken charges: 1 1 C -0.221212 2 C -0.211699 3 C -0.211705 4 C -0.221213 5 H 0.107876 6 H 0.112711 7 H 0.107876 8 H 0.112718 9 H 0.113036 10 H 0.113036 11 C -0.135204 12 H 0.120184 13 C -0.135212 14 H 0.120184 15 H 0.114315 16 H 0.114309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000625 2 C 0.015652 3 C 0.015640 4 C -0.000619 11 C -0.015020 13 C -0.015028 APT charges: 1 1 C -0.221212 2 C -0.211699 3 C -0.211705 4 C -0.221213 5 H 0.107876 6 H 0.112711 7 H 0.107876 8 H 0.112718 9 H 0.113036 10 H 0.113036 11 C -0.135204 12 H 0.120184 13 C -0.135212 14 H 0.120184 15 H 0.114315 16 H 0.114309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000625 2 C 0.015652 3 C 0.015640 4 C -0.000619 11 C -0.015020 13 C -0.015028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0272 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296428553443D+02 E-N=-2.153020185031D+02 KE=-2.113330089708D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.409 -0.012 56.845 -13.901 -0.017 19.554 This type of calculation cannot be archived. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 6 minutes 22.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 14:41:44 2016.