Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5128. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_ QST2_TS_AM1_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=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=100,44=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=2,75=-5,135=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------------------------- Cyclohexene_QST2_TS_AM1_IRC --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45579 -0.69178 -0.25203 H -2.00043 -1.24172 0.52991 H -1.30065 -1.2418 -1.1915 C -1.45612 0.6911 -0.25212 H -2.00099 1.24096 0.52971 H -1.30116 1.24112 -1.19163 C 0.3841 -1.41422 0.51225 H 0.08981 -1.04755 1.50754 H 0.27285 -2.49817 0.37005 C 1.25525 -0.69842 -0.28666 H 1.84335 -1.22214 -1.05732 C 1.25487 0.69906 -0.28662 H 1.84279 1.22313 -1.05717 C 0.38333 1.41437 0.51229 H 0.08897 1.04717 1.50739 H 0.27167 2.49833 0.37046 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455792 -0.691778 -0.252027 2 1 0 -2.000430 -1.241715 0.529906 3 1 0 -1.300647 -1.241798 -1.191495 4 6 0 -1.456115 0.691104 -0.252123 5 1 0 -2.000990 1.240960 0.529714 6 1 0 -1.301160 1.241116 -1.191626 7 6 0 0.384095 -1.414220 0.512245 8 1 0 0.089806 -1.047550 1.507543 9 1 0 0.272849 -2.498173 0.370048 10 6 0 1.255245 -0.698423 -0.286664 11 1 0 1.843350 -1.222142 -1.057318 12 6 0 1.254866 0.699059 -0.286624 13 1 0 1.842786 1.223126 -1.057174 14 6 0 0.383333 1.414372 0.512285 15 1 0 0.088967 1.047165 1.507388 16 1 0 0.271672 2.498326 0.370462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.099633 1.858203 0.000000 4 C 1.382882 2.154910 2.154693 0.000000 5 H 2.154956 2.482675 3.101149 1.100227 0.000000 6 H 2.154724 3.101145 2.482914 1.099632 1.858164 7 C 2.119249 2.390822 2.402252 2.898796 3.569162 8 H 2.368868 2.315720 3.042351 2.917056 3.250362 9 H 2.576478 2.602314 2.548094 3.680747 4.379150 10 C 2.711266 3.400202 2.765241 3.046876 3.876951 11 H 3.437167 4.158643 3.146920 3.898117 4.833683 12 C 3.046849 3.876890 3.334121 2.711212 3.400097 13 H 3.898171 4.833691 3.996882 3.437136 4.158503 14 C 2.898693 3.568954 3.576855 2.119199 2.390684 15 H 2.916461 3.249619 3.801887 2.368531 2.315453 16 H 3.680813 4.379015 4.347462 2.576608 2.602177 6 7 8 9 10 6 H 0.000000 7 C 3.576880 0.000000 8 H 3.802406 1.100759 0.000000 9 H 4.347253 1.098886 1.852487 0.000000 10 C 3.334063 1.381855 2.167791 2.153015 0.000000 11 H 3.996701 2.151708 3.111898 2.476308 1.101842 12 C 2.765162 2.421236 2.761710 3.408499 1.397482 13 H 3.146871 3.398007 3.847945 4.283659 2.152032 14 C 2.402259 2.828592 2.671658 3.916688 2.421250 15 H 3.042162 2.671297 2.094715 3.727838 2.761504 16 H 2.548430 3.916728 3.728172 4.996499 3.408582 11 12 13 14 15 11 H 0.000000 12 C 2.152045 0.000000 13 H 2.445268 1.101836 0.000000 14 C 3.398015 1.381846 2.151692 0.000000 15 H 3.847770 2.167712 3.111884 1.100783 0.000000 16 H 4.283761 2.153089 2.476425 1.098880 1.852525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3763365 3.8584944 2.4541652 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 142.1999407201 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) = 0.111654660306 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=7.02D-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=5.53D-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 -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212144 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895389 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891998 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.169113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878541 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878546 0.000000 0.000000 0.000000 14 C 0.000000 4.169129 0.000000 0.000000 15 H 0.000000 0.000000 0.890085 0.000000 16 H 0.000000 0.000000 0.000000 0.897598 Mulliken charges: 1 1 C -0.212144 2 H 0.104611 3 H 0.108005 4 C -0.212129 5 H 0.104610 6 H 0.108002 7 C -0.169113 8 H 0.109927 9 H 0.102378 10 C -0.165130 11 H 0.121459 12 C -0.165118 13 H 0.121454 14 C -0.169129 15 H 0.109915 16 H 0.102402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000472 4 C 0.000483 7 C 0.043192 10 C -0.043670 12 C -0.043665 14 C 0.043188 APT charges: 1 1 C -0.212144 2 H 0.104611 3 H 0.108005 4 C -0.212129 5 H 0.104610 6 H 0.108002 7 C -0.169113 8 H 0.109927 9 H 0.102378 10 C -0.165130 11 H 0.121459 12 C -0.165118 13 H 0.121454 14 C -0.169129 15 H 0.109915 16 H 0.102402 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000472 4 C 0.000483 7 C 0.043192 10 C -0.043670 12 C -0.043665 14 C 0.043188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1266 Tot= 0.5606 N-N= 1.421999407201D+02 E-N=-2.403674406115D+02 KE=-2.140092323857D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.346 -0.003 63.270 -7.300 -0.002 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007029 -0.000042706 0.000005424 2 1 0.000000916 -0.000008396 0.000001421 3 1 0.000008562 -0.000001978 0.000000261 4 6 -0.000009365 0.000055387 0.000005537 5 1 -0.000003382 -0.000000104 -0.000000924 6 1 0.000008438 -0.000002552 -0.000003625 7 6 -0.000009559 -0.000005866 -0.000003933 8 1 -0.000005259 0.000007424 -0.000000504 9 1 0.000000533 -0.000003156 0.000000317 10 6 0.000000339 0.000018348 -0.000007775 11 1 0.000000082 -0.000002872 0.000000980 12 6 0.000022072 -0.000008938 -0.000013002 13 1 0.000002740 0.000005654 -0.000002891 14 6 -0.000015459 -0.000018862 0.000024573 15 1 0.000007686 0.000011459 0.000002573 16 1 -0.000001317 -0.000002843 -0.000008432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055387 RMS 0.000013105 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 -1.466949 -0.698677 -0.242006 2 1 0 -2.038277 -1.238398 0.528939 3 1 0 -1.338863 -1.238603 -1.192185 4 6 0 -1.467275 0.697994 -0.242102 5 1 0 -2.038837 1.237621 0.528748 6 1 0 -1.339372 1.237900 -1.192315 7 6 0 0.341104 -1.409625 0.511796 8 1 0 0.077343 -1.051705 1.519781 9 1 0 0.242293 -2.495449 0.371241 10 6 0 1.230414 -0.693482 -0.284984 11 1 0 1.822964 -1.224829 -1.046794 12 6 0 1.230036 0.694102 -0.284945 13 1 0 1.822390 1.225799 -1.046655 14 6 0 0.340344 1.409753 0.511834 15 1 0 0.076500 1.051303 1.519634 16 1 0 0.241117 2.495583 0.371657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100941 0.000000 3 H 1.100348 1.857807 0.000000 4 C 1.396671 2.161056 2.160915 0.000000 5 H 2.161103 2.476019 3.095684 1.100950 0.000000 6 H 2.160947 3.095681 2.476503 1.100347 1.857770 7 C 2.083919 2.385595 2.398976 2.877612 3.559820 8 H 2.369253 2.343602 3.065180 2.924298 3.271296 9 H 2.554598 2.608839 2.554215 3.673811 4.377690 10 C 2.697710 3.412293 2.778732 3.035715 3.883210 11 H 3.427542 4.170408 3.165198 3.894926 4.843500 12 C 3.035688 3.883147 3.340310 2.697653 3.412190 13 H 3.894973 4.843502 4.010982 3.427503 4.170265 14 C 2.877509 3.559612 3.568923 2.083868 2.385460 15 H 2.923703 3.270549 3.821110 2.368920 2.343335 16 H 3.673876 4.377555 4.345812 2.554726 2.608704 6 7 8 9 10 6 H 0.000000 7 C 3.568947 0.000000 8 H 3.821628 1.101686 0.000000 9 H 4.345603 1.099333 1.852228 0.000000 10 C 3.340252 1.392333 2.171422 2.157336 0.000000 11 H 4.010808 2.158532 3.108773 2.474636 1.101726 12 C 2.778649 2.418815 2.762894 3.402860 1.387584 13 H 3.165138 3.401240 3.849521 4.284253 2.148073 14 C 2.398980 2.819379 2.672808 3.908962 2.418830 15 H 3.064993 2.672438 2.103009 3.731721 2.762687 16 H 2.554549 3.909001 3.732059 4.991032 3.402943 11 12 13 14 15 11 H 0.000000 12 C 2.148086 0.000000 13 H 2.450627 1.101720 0.000000 14 C 3.401251 1.392323 2.158515 0.000000 15 H 3.849346 2.171346 3.108765 1.101708 0.000000 16 H 4.284356 2.157410 2.474750 1.099328 1.852267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3904382 3.8936217 2.4705398 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 142.3000982496 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.050394 -0.000016 0.007379 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) = 0.110496916074 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=6.54D-07 Max=6.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-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 0.012841758 -0.007001072 0.005237451 2 1 -0.000734155 0.000383099 -0.000526968 3 1 -0.000863873 0.000382568 -0.000122169 4 6 0.012836626 0.007020726 0.005237792 5 1 -0.000738413 -0.000392008 -0.000529278 6 1 -0.000863644 -0.000387360 -0.000126039 7 6 -0.014334308 0.003640503 -0.003127384 8 1 0.001102222 -0.000425374 0.000292890 9 1 -0.000204942 0.000191257 -0.000144755 10 6 0.001714638 0.004148573 -0.002165653 11 1 0.000467323 -0.000175053 0.000553460 12 6 0.001737545 -0.004138649 -0.002171720 13 1 0.000469344 0.000178013 0.000549199 14 6 -0.014338368 -0.003672122 -0.003100139 15 1 0.001114898 0.000444338 0.000296643 16 1 -0.000206651 -0.000197439 -0.000153329 ------------------------------------------------------------------- Cartesian Forces: Max 0.014338368 RMS 0.004559425 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 = 0.000011090 at pt 45 Maximum DWI gradient std dev = 0.023823705 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 -1.451938 -0.706330 -0.235848 2 1 0 -2.050111 -1.234459 0.523405 3 1 0 -1.350582 -1.234700 -1.196265 4 6 0 -1.452267 0.705661 -0.235942 5 1 0 -2.050731 1.233624 0.523202 6 1 0 -1.351088 1.233958 -1.196418 7 6 0 0.324571 -1.405443 0.507806 8 1 0 0.091773 -1.056537 1.527132 9 1 0 0.239689 -2.493238 0.369251 10 6 0 1.232317 -0.688666 -0.287424 11 1 0 1.830021 -1.227665 -1.039398 12 6 0 1.231960 0.689295 -0.287385 13 1 0 1.829437 1.228652 -1.039281 14 6 0 0.323813 1.405545 0.507864 15 1 0 0.091063 1.056308 1.527098 16 1 0 0.238472 2.493330 0.369542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101452 0.000000 3 H 1.100840 1.856504 0.000000 4 C 1.411990 2.167507 2.167385 0.000000 5 H 2.167516 2.468082 3.088591 1.101455 0.000000 6 H 2.167391 3.088609 2.468659 1.100841 1.856500 7 C 2.048845 2.380881 2.395652 2.857809 3.550630 8 H 2.369344 2.372086 3.086911 2.932206 3.292876 9 H 2.533927 2.617532 2.561975 3.669049 4.377125 10 C 2.684809 3.424860 2.792044 3.025523 3.889822 11 H 3.418880 4.183040 3.184477 3.893161 4.853854 12 C 3.025514 3.889756 3.346243 2.684769 3.424821 13 H 3.893210 4.853843 4.025577 3.418838 4.182951 14 C 2.857694 3.550405 3.560694 2.048791 2.380809 15 H 2.931847 3.292361 3.839761 2.369205 2.372030 16 H 3.669033 4.376950 4.344543 2.533963 2.617426 6 7 8 9 10 6 H 0.000000 7 C 3.560710 0.000000 8 H 3.840045 1.102251 0.000000 9 H 4.344408 1.099863 1.851129 0.000000 10 C 3.346153 1.403625 2.174577 2.161715 0.000000 11 H 4.025382 2.166062 3.104492 2.472877 1.101470 12 C 2.791977 2.417357 2.764133 3.397689 1.377962 13 H 3.184409 3.405372 3.850720 4.285292 2.144283 14 C 2.395686 2.810988 2.674808 3.902153 2.417350 15 H 3.086892 2.674641 2.112845 3.736573 2.764035 16 H 2.562216 3.902174 3.736722 4.986568 3.397710 11 12 13 14 15 11 H 0.000000 12 C 2.144281 0.000000 13 H 2.456317 1.101468 0.000000 14 C 3.405360 1.403625 2.166068 0.000000 15 H 3.850638 2.174556 3.104505 1.102260 0.000000 16 H 4.285318 2.161738 2.472927 1.099860 1.851134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4022204 3.9269584 2.4853292 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 142.3861865372 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000189 0.000001 0.000132 Rot= 1.000000 0.000002 0.000056 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) = 0.106936985148 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=9.31D-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=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.60D-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=6.90D-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 0.025963637 -0.012824706 0.010733813 2 1 -0.001511784 0.000706976 -0.000927906 3 1 -0.001624946 0.000687601 -0.000359849 4 6 0.025959726 0.012838469 0.010738355 5 1 -0.001512820 -0.000709528 -0.000929319 6 1 -0.001623891 -0.000688969 -0.000359578 7 6 -0.028410573 0.007531931 -0.007057348 8 1 0.002069636 -0.000777306 0.000744254 9 1 -0.000418022 0.000379824 -0.000310553 10 6 0.002902795 0.007075522 -0.003974982 11 1 0.001024636 -0.000401088 0.001148479 12 6 0.002911059 -0.007072397 -0.003973288 13 1 0.001023301 0.000401845 0.001147496 14 6 -0.028407354 -0.007551471 -0.007049791 15 1 0.002074489 0.000784195 0.000745266 16 1 -0.000419888 -0.000380898 -0.000315049 ------------------------------------------------------------------- Cartesian Forces: Max 0.028410573 RMS 0.009030510 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 = 0.000011174 at pt 13 Maximum DWI gradient std dev = 0.012716299 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 -1.436658 -0.713649 -0.229496 2 1 0 -2.060994 -1.229970 0.517787 3 1 0 -1.361405 -1.230305 -1.199494 4 6 0 -1.436989 0.712987 -0.229588 5 1 0 -2.061622 1.229122 0.517579 6 1 0 -1.361903 1.229556 -1.199646 7 6 0 0.307954 -1.401060 0.503492 8 1 0 0.105557 -1.061479 1.533260 9 1 0 0.236665 -2.490772 0.366991 10 6 0 1.233941 -0.684619 -0.289722 11 1 0 1.837533 -1.230701 -1.031346 12 6 0 1.233587 0.685250 -0.289682 13 1 0 1.836941 1.231692 -1.031233 14 6 0 0.307198 1.401151 0.503551 15 1 0 0.104869 1.061284 1.533243 16 1 0 0.235438 2.490857 0.367258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102186 0.000000 3 H 1.101587 1.854314 0.000000 4 C 1.426636 2.173254 2.173204 0.000000 5 H 2.173260 2.459092 3.080166 1.102188 0.000000 6 H 2.173206 3.080190 2.459860 1.101587 1.854310 7 C 2.013325 2.375161 2.390833 2.837503 3.540190 8 H 2.367852 2.398649 3.106192 2.938674 3.312872 9 H 2.512762 2.625186 2.568362 3.663481 4.375204 10 C 2.671436 3.435997 2.803798 3.015093 3.895494 11 H 3.410372 4.195036 3.203355 3.891431 4.863466 12 C 3.015087 3.895425 3.351282 2.671396 3.435967 13 H 3.891476 4.863450 4.039698 3.410323 4.194952 14 C 2.837389 3.539963 3.550938 2.013268 2.375100 15 H 2.938357 3.312394 3.856059 2.367743 2.398630 16 H 3.663452 4.375021 4.341850 2.512778 2.625082 6 7 8 9 10 6 H 0.000000 7 C 3.550949 0.000000 8 H 3.856300 1.103042 0.000000 9 H 4.341728 1.100539 1.849392 0.000000 10 C 3.351184 1.414188 2.176818 2.165183 0.000000 11 H 4.039503 2.173560 3.099287 2.471012 1.101152 12 C 2.803725 2.416322 2.765254 3.392961 1.369869 13 H 3.203275 3.409482 3.851357 4.286333 2.141424 14 C 2.390863 2.802211 2.676846 3.894957 2.416314 15 H 3.106191 2.676708 2.122763 3.740938 2.765173 16 H 2.568573 3.894975 3.741058 4.981628 3.392974 11 12 13 14 15 11 H 0.000000 12 C 2.141421 0.000000 13 H 2.462393 1.101151 0.000000 14 C 3.409469 1.414189 2.173567 0.000000 15 H 3.851291 2.176802 3.099299 1.103047 0.000000 16 H 4.286349 2.165199 2.471049 1.100538 1.849392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152318 3.9622662 2.5004935 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 142.4901733249 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000139 0.000000 0.000132 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) = 0.101284207004 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=3.32D-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 0.036700034 -0.016803064 0.015396679 2 1 -0.001940982 0.001013957 -0.001215352 3 1 -0.002025156 0.000987085 -0.000412217 4 6 0.036695515 0.016820295 0.015402530 5 1 -0.001941835 -0.001016058 -0.001216056 6 1 -0.002023466 -0.000988082 -0.000411802 7 6 -0.039573940 0.010924341 -0.010750226 8 1 0.002666548 -0.001033470 0.000906212 9 1 -0.000664940 0.000549703 -0.000484043 10 6 0.003318137 0.008225928 -0.005152064 11 1 0.001516361 -0.000613301 0.001707419 12 6 0.003324584 -0.008223532 -0.005150455 13 1 0.001514707 0.000614111 0.001706565 14 6 -0.039568648 -0.010945490 -0.010748355 15 1 0.002669392 0.001038327 0.000908724 16 1 -0.000666313 -0.000550752 -0.000487559 ------------------------------------------------------------------- Cartesian Forces: Max 0.039573940 RMS 0.012582778 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 = 0.000013820 at pt 28 Maximum DWI gradient std dev = 0.007640556 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 -1.421063 -0.720480 -0.222913 2 1 0 -2.070517 -1.225058 0.512291 3 1 0 -1.370861 -1.225491 -1.201731 4 6 0 -1.421395 0.719825 -0.223002 5 1 0 -2.071149 1.224200 0.512080 6 1 0 -1.371350 1.224738 -1.201880 7 6 0 0.291277 -1.396396 0.498742 8 1 0 0.118207 -1.066312 1.537994 9 1 0 0.233029 -2.488004 0.364388 10 6 0 1.235198 -0.681369 -0.291819 11 1 0 1.845389 -1.233965 -1.022613 12 6 0 1.234846 0.682001 -0.291779 13 1 0 1.844789 1.234959 -1.022505 14 6 0 0.290524 1.396479 0.498802 15 1 0 0.117529 1.066137 1.537988 16 1 0 0.231796 2.488084 0.364641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103138 0.000000 3 H 1.102561 1.851321 0.000000 4 C 1.440305 2.178207 2.178238 0.000000 5 H 2.178211 2.449258 3.070592 1.103141 0.000000 6 H 2.178238 3.070621 2.450229 1.102562 1.851317 7 C 1.977311 2.368040 2.384014 2.816479 3.528280 8 H 2.364264 2.422350 3.122299 2.943087 3.330499 9 H 2.491001 2.631203 2.572767 3.656817 4.371671 10 C 2.657442 3.445278 2.813458 3.004258 3.899920 11 H 3.401896 4.205987 3.221245 3.889544 4.872076 12 C 3.004255 3.899850 3.355033 2.657401 3.445253 13 H 3.889586 4.872053 4.052942 3.401841 4.205904 14 C 2.816366 3.528052 3.539313 1.977252 2.367985 15 H 2.942794 3.330042 3.869487 2.364171 2.422351 16 H 3.656781 4.371484 4.337358 2.491005 2.631101 6 7 8 9 10 6 H 0.000000 7 C 3.539320 0.000000 8 H 3.869702 1.104062 0.000000 9 H 4.337243 1.101386 1.847090 0.000000 10 C 3.354928 1.423810 2.178087 2.167690 0.000000 11 H 4.052747 2.180865 3.093214 2.469027 1.100798 12 C 2.813380 2.415570 2.766143 3.388676 1.363370 13 H 3.221153 3.413447 3.851375 4.287388 2.139583 14 C 2.384038 2.792875 2.678610 3.887233 2.415562 15 H 3.122306 2.678486 2.132449 3.744676 2.766072 16 H 2.572957 3.887249 3.744782 4.976088 3.388685 11 12 13 14 15 11 H 0.000000 12 C 2.139580 0.000000 13 H 2.468924 1.100797 0.000000 14 C 3.413435 1.423813 2.180872 0.000000 15 H 3.851318 2.178074 3.093227 1.104066 0.000000 16 H 4.287400 2.167703 2.469057 1.101386 1.847088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301038 4.0002297 2.5163537 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 142.6178226977 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000085 0.000000 0.000136 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) = 0.940788497233E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=5.66D-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 0.044804217 -0.018717567 0.019079062 2 1 -0.002000925 0.001276535 -0.001369086 3 1 -0.002066775 0.001245697 -0.000300679 4 6 0.044799381 0.018738054 0.019086209 5 1 -0.002001426 -0.001278645 -0.001369679 6 1 -0.002064647 -0.001246479 -0.000300047 7 6 -0.047513835 0.013794859 -0.014128446 8 1 0.002875547 -0.001173220 0.000813533 9 1 -0.000952604 0.000717520 -0.000664140 10 6 0.002965630 0.007909758 -0.005626712 11 1 0.001884958 -0.000789202 0.002193227 12 6 0.002970692 -0.007907905 -0.005625452 13 1 0.001883221 0.000790099 0.002192428 14 6 -0.047507371 -0.013818414 -0.014128789 15 1 0.002877524 0.001177427 0.000815625 16 1 -0.000953588 -0.000718515 -0.000667054 ------------------------------------------------------------------- Cartesian Forces: Max 0.047513835 RMS 0.015148131 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 = 0.005161589 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 -1.405183 -0.726776 -0.216110 2 1 0 -2.078416 -1.219823 0.507095 3 1 0 -1.378697 -1.220349 -1.202945 4 6 0 -1.405516 0.726129 -0.216196 5 1 0 -2.079049 1.218957 0.506882 6 1 0 -1.379178 1.219593 -1.203091 7 6 0 0.274592 -1.391455 0.493544 8 1 0 0.129434 -1.070901 1.541294 9 1 0 0.228679 -2.484929 0.361412 10 6 0 1.236070 -0.678830 -0.293701 11 1 0 1.853430 -1.237422 -1.013251 12 6 0 1.235720 0.679462 -0.293660 13 1 0 1.852823 1.238420 -1.013145 14 6 0 0.273841 1.391530 0.493603 15 1 0 0.128763 1.070742 1.541297 16 1 0 0.227443 2.485005 0.361653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104248 0.000000 3 H 1.103703 1.847659 0.000000 4 C 1.452905 2.182355 2.182468 0.000000 5 H 2.182359 2.438780 3.060101 1.104251 0.000000 6 H 2.182467 3.060134 2.439942 1.103704 1.847655 7 C 1.940889 2.359299 2.375020 2.794755 3.514834 8 H 2.358376 2.442611 3.134907 2.945192 3.345274 9 H 2.468631 2.635224 2.574885 3.648988 4.366411 10 C 2.642827 3.452502 2.820811 2.992974 3.902889 11 H 3.393339 4.215588 3.237734 3.887358 4.879446 12 C 2.992973 3.902819 3.357270 2.642784 3.452480 13 H 3.887398 4.879419 4.065008 3.393279 4.215505 14 C 2.794643 3.514607 3.525772 1.940828 2.359248 15 H 2.944917 3.344832 3.879742 2.358294 2.442625 16 H 3.648947 4.366222 4.330971 2.468626 2.635124 6 7 8 9 10 6 H 0.000000 7 C 3.525776 0.000000 8 H 3.879938 1.105263 0.000000 9 H 4.330861 1.102385 1.844301 0.000000 10 C 3.357160 1.432490 2.178433 2.169332 0.000000 11 H 4.064814 2.187896 3.086356 2.466939 1.100414 12 C 2.820726 2.414985 2.766712 3.384763 1.358292 13 H 3.237632 3.417187 3.850740 4.288424 2.138652 14 C 2.375038 2.782985 2.679940 3.878975 2.414979 15 H 3.134917 2.679825 2.141643 3.747653 2.766649 16 H 2.575058 3.878990 3.747750 4.969934 3.384770 11 12 13 14 15 11 H 0.000000 12 C 2.138649 0.000000 13 H 2.475841 1.100413 0.000000 14 C 3.417177 1.432493 2.187903 0.000000 15 H 3.850689 2.178422 3.086369 1.105267 0.000000 16 H 4.288433 2.169342 2.466963 1.102385 1.844299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4470639 4.0410744 2.5330265 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 142.7713612920 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.857859259552E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-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 0.050811237 -0.019181658 0.021945278 2 1 -0.001799184 0.001479078 -0.001402304 3 1 -0.001854272 0.001448839 -0.000097392 4 6 0.050806449 0.019204493 0.021953447 5 1 -0.001799390 -0.001481114 -0.001402803 6 1 -0.001851868 -0.001449340 -0.000096626 7 6 -0.052962451 0.016184535 -0.017167057 8 1 0.002795182 -0.001216515 0.000571511 9 1 -0.001258431 0.000873195 -0.000842543 10 6 0.002129413 0.006874765 -0.005612782 11 1 0.002134646 -0.000927819 0.002602283 12 6 0.002133172 -0.006873513 -0.005611841 13 1 0.002132902 0.000928780 0.002601535 14 6 -0.052954920 -0.016209775 -0.017168887 15 1 0.002796608 0.001220240 0.000573221 16 1 -0.001259095 -0.000874190 -0.000845041 ------------------------------------------------------------------- Cartesian Forces: Max 0.052962451 RMS 0.016973635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008684 at pt 45 Maximum DWI gradient std dev = 0.003850715 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 -1.389068 -0.732538 -0.209111 2 1 0 -2.084574 -1.214373 0.502347 3 1 0 -1.384809 -1.214974 -1.203185 4 6 0 -1.389403 0.731898 -0.209195 5 1 0 -2.085207 1.213500 0.502133 6 1 0 -1.385281 1.214216 -1.203328 7 6 0 0.257946 -1.386266 0.487917 8 1 0 0.139078 -1.075159 1.543219 9 1 0 0.223598 -2.481571 0.358057 10 6 0 1.236569 -0.676879 -0.295367 11 1 0 1.861511 -1.241027 -1.003326 12 6 0 1.236220 0.677511 -0.295327 13 1 0 1.860897 1.242029 -1.003222 14 6 0 0.257197 1.386333 0.487975 15 1 0 0.138412 1.075012 1.543228 16 1 0 0.222360 2.481643 0.358290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105471 0.000000 3 H 1.104964 1.843505 0.000000 4 C 1.464436 2.185755 2.185943 0.000000 5 H 2.185759 2.427873 3.048959 1.105473 0.000000 6 H 2.185940 3.048997 2.429191 1.104966 1.843500 7 C 1.904170 2.348863 2.363855 2.772426 3.499908 8 H 2.350166 2.459151 3.143965 2.944939 3.356972 9 H 2.445708 2.637094 2.574630 3.640045 4.359459 10 C 2.627643 3.457634 2.825828 2.981243 3.904323 11 H 3.384612 4.223665 3.252571 3.884780 4.885457 12 C 2.981243 3.904252 3.357901 2.627599 3.457615 13 H 3.884817 4.885426 4.075716 3.384548 4.223582 14 C 2.772316 3.499681 3.510414 1.904107 2.348815 15 H 2.944677 3.356543 3.886775 2.350092 2.459175 16 H 3.640001 4.359269 4.322751 2.445696 2.636995 6 7 8 9 10 6 H 0.000000 7 C 3.510415 0.000000 8 H 3.886957 1.106608 0.000000 9 H 4.322645 1.103511 1.841127 0.000000 10 C 3.357786 1.440301 2.177961 2.170250 0.000000 11 H 4.075521 2.194611 3.078827 2.464766 1.100009 12 C 2.825736 2.414470 2.766916 3.381141 1.354390 13 H 3.252459 3.420655 3.849466 4.289408 2.138469 14 C 2.363866 2.772599 2.680753 3.870231 2.414464 15 H 3.143976 2.680645 2.150171 3.749822 2.766858 16 H 2.574788 3.870244 3.749911 4.963214 3.381146 11 12 13 14 15 11 H 0.000000 12 C 2.138466 0.000000 13 H 2.483056 1.100008 0.000000 14 C 3.420646 1.440304 2.194618 0.000000 15 H 3.849421 2.177952 3.078841 1.106612 0.000000 16 H 4.289416 2.170258 2.464785 1.103511 1.841124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4661522 4.0848085 2.5505342 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 142.9509546965 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000017 0.000000 0.000155 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) = 0.767288331452E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=9.42D-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 0.055247274 -0.018815631 0.024169282 2 1 -0.001445599 0.001622848 -0.001344239 3 1 -0.001495971 0.001598873 0.000138874 4 6 0.055242600 0.018840063 0.024178167 5 1 -0.001445561 -0.001624734 -0.001344639 6 1 -0.001493427 -0.001599068 0.000139724 7 6 -0.056647383 0.018124030 -0.019837440 8 1 0.002533364 -0.001193923 0.000265347 9 1 -0.001557412 0.001008141 -0.001011219 10 6 0.001074919 0.005665270 -0.005326921 11 1 0.002286743 -0.001033322 0.002943484 12 6 0.001077562 -0.005664637 -0.005326274 13 1 0.002285032 0.001034317 0.002942787 14 6 -0.056638751 -0.018150290 -0.019840269 15 1 0.002534421 0.001197224 0.000266746 16 1 -0.001557811 -0.001009161 -0.001013410 ------------------------------------------------------------------- Cartesian Forces: Max 0.056647383 RMS 0.018282672 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 = 0.000006261 at pt 45 Maximum DWI gradient std dev = 0.002895349 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 -1.372777 -0.737802 -0.201948 2 1 0 -2.089004 -1.208804 0.498141 3 1 0 -1.389225 -1.209446 -1.202555 4 6 0 -1.373113 0.737169 -0.202030 5 1 0 -2.089637 1.207924 0.497925 6 1 0 -1.389688 1.208688 -1.202695 7 6 0 0.241380 -1.380872 0.481899 8 1 0 0.147107 -1.079046 1.543897 9 1 0 0.217825 -2.477974 0.354343 10 6 0 1.236724 -0.675389 -0.296834 11 1 0 1.869519 -1.244740 -0.992898 12 6 0 1.236376 0.676021 -0.296793 13 1 0 1.868900 1.245745 -0.992797 14 6 0 0.240633 1.380931 0.481957 15 1 0 0.146444 1.078910 1.543910 16 1 0 0.216586 2.478043 0.354570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106774 0.000000 3 H 1.106315 1.839037 0.000000 4 C 1.474970 2.188503 2.188748 0.000000 5 H 2.188507 2.416728 3.037415 1.106777 0.000000 6 H 2.188744 3.037458 2.418134 1.106316 1.839032 7 C 1.867267 2.336784 2.350669 2.749625 3.483642 8 H 2.339758 2.471970 3.149654 2.942442 3.365608 9 H 2.422328 2.636841 2.572101 3.630120 4.350959 10 C 2.611971 3.460778 2.828631 2.969100 3.904253 11 H 3.375659 4.230177 3.265672 3.881765 4.890096 12 C 2.969102 3.904182 3.356959 2.611925 3.460760 13 H 3.881800 4.890063 4.085014 3.375591 4.230095 14 C 2.749517 3.483418 3.493433 1.867202 2.336739 15 H 2.942192 3.365189 3.890748 2.339689 2.472001 16 H 3.630075 4.350769 4.312869 2.422311 2.636744 6 7 8 9 10 6 H 0.000000 7 C 3.493431 0.000000 8 H 3.890917 1.108072 0.000000 9 H 4.312765 1.104744 1.837671 0.000000 10 C 3.356839 1.447357 2.176808 2.170599 0.000000 11 H 4.084820 2.200999 3.070747 2.462523 1.099589 12 C 2.828533 2.413957 2.766750 3.377737 1.351410 13 H 3.265551 3.423838 3.847602 4.290329 2.138871 14 C 2.350673 2.761803 2.681036 3.861082 2.413952 15 H 3.149664 2.680934 2.157956 3.751211 2.766697 16 H 2.572246 3.861094 3.751294 4.956016 3.377742 11 12 13 14 15 11 H 0.000000 12 C 2.138868 0.000000 13 H 2.490485 1.099588 0.000000 14 C 3.423830 1.447360 2.201006 0.000000 15 H 3.847562 2.176800 3.070761 1.108076 0.000000 16 H 4.290334 2.170605 2.462538 1.104744 1.837668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4872640 4.1312851 2.5688270 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 143.1552122221 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000060 0.000000 0.000169 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) = 0.671317652043E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=6.55D-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 0.058425823 -0.018011679 0.025851601 2 1 -0.001021501 0.001716151 -0.001224375 3 1 -0.001074254 0.001704746 0.000371770 4 6 0.058421064 0.018037030 0.025860860 5 1 -0.001021266 -0.001717845 -0.001224672 6 1 -0.001071674 -0.001704642 0.000372663 7 6 -0.059012520 0.019624153 -0.022102273 8 1 0.002173822 -0.001132523 -0.000051603 9 1 -0.001830512 0.001117575 -0.001164884 10 6 -0.000028257 0.004543891 -0.004909592 11 1 0.002363051 -0.001111013 0.003226666 12 6 -0.000026485 -0.004543853 -0.004909217 13 1 0.002361397 0.001112016 0.003226014 14 6 -0.059002628 -0.019650822 -0.022105668 15 1 0.002174628 0.001135436 -0.000050453 16 1 -0.001830689 -0.001118622 -0.001166837 ------------------------------------------------------------------- Cartesian Forces: Max 0.059012520 RMS 0.019199033 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 = 0.000004949 at pt 33 Maximum DWI gradient std dev = 0.002230672 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 = 1.74594 # 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 -1.356360 -0.742617 -0.194652 2 1 0 -2.091813 -1.203182 0.494521 3 1 0 -1.392068 -1.203815 -1.201179 4 6 0 -1.356698 0.741991 -0.194731 5 1 0 -2.092445 1.202298 0.494305 6 1 0 -1.392522 1.203058 -1.201316 7 6 0 0.224921 -1.375318 0.475539 8 1 0 0.153589 -1.082570 1.543484 9 1 0 0.211428 -2.474187 0.350291 10 6 0 1.236571 -0.674247 -0.298121 11 1 0 1.877387 -1.248534 -0.982008 12 6 0 1.236223 0.674880 -0.298080 13 1 0 1.876762 1.249543 -0.981908 14 6 0 0.224178 1.375370 0.475595 15 1 0 0.152928 1.082443 1.543500 16 1 0 0.210189 2.474253 0.350511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108139 0.000000 3 H 1.107735 1.834406 0.000000 4 C 1.484608 2.190699 2.190970 0.000000 5 H 2.190702 2.405480 3.025653 1.108142 0.000000 6 H 2.190966 3.025701 2.406874 1.107736 1.834400 7 C 1.830278 2.323198 2.335691 2.726495 3.466215 8 H 2.327366 2.481270 3.152290 2.937921 3.371360 9 H 2.398595 2.634611 2.567509 3.619374 4.341096 10 C 2.595895 3.462108 2.829434 2.956597 3.902782 11 H 3.366452 4.235179 3.277097 3.878311 4.893428 12 C 2.956600 3.902712 3.354549 2.595847 3.462092 13 H 3.878344 4.893393 4.092957 3.366381 4.235097 14 C 2.726390 3.465993 3.475057 1.830211 2.323155 15 H 2.937681 3.370950 3.891948 2.327300 2.481306 16 H 3.619327 4.340908 4.301529 2.398573 2.634515 6 7 8 9 10 6 H 0.000000 7 C 3.475053 0.000000 8 H 3.892105 1.109638 0.000000 9 H 4.301427 1.106066 1.834026 0.000000 10 C 3.354425 1.453783 2.175106 2.170516 0.000000 11 H 4.092762 2.207070 3.062210 2.460216 1.099159 12 C 2.829330 2.413406 2.766240 3.374495 1.349127 13 H 3.276968 3.426752 3.845216 4.291184 2.139715 14 C 2.335689 2.750689 2.680828 3.851617 2.413402 15 H 3.152298 2.680730 2.165013 3.751905 2.766191 16 H 2.567642 3.851629 3.751983 4.948440 3.374498 11 12 13 14 15 11 H 0.000000 12 C 2.139712 0.000000 13 H 2.498077 1.099158 0.000000 14 C 3.426745 1.453787 2.207076 0.000000 15 H 3.845179 2.175099 3.062224 1.109642 0.000000 16 H 4.291188 2.170521 2.460228 1.106067 1.834022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102218 4.1802802 2.5878150 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 143.3819754351 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.571738962578E-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=8.54D-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=8.60D-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 0.060444738 -0.016957311 0.027014754 2 1 -0.000581328 0.001767910 -0.001066106 3 1 -0.000644647 0.001775435 0.000580677 4 6 0.060439505 0.016982887 0.027023997 5 1 -0.000580945 -0.001769398 -0.001066298 6 1 -0.000642115 -0.001775066 0.000581580 7 6 -0.060228608 0.020663698 -0.023904073 8 1 0.001774105 -0.001052378 -0.000348747 9 1 -0.002065068 0.001198149 -0.001300612 10 6 -0.001085031 0.003596573 -0.004437405 11 1 0.002381172 -0.001165478 0.003458940 12 6 -0.001083877 -0.003597072 -0.004437279 13 1 0.002379591 0.001166467 0.003458326 14 6 -0.060217181 -0.020690138 -0.023907596 15 1 0.001774742 0.001054936 -0.000347790 16 1 -0.002065054 -0.001199212 -0.001302369 ------------------------------------------------------------------- Cartesian Forces: Max 0.060444738 RMS 0.019759148 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 = 0.001777209 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 -1.339861 -0.747034 -0.187249 2 1 0 -2.093152 -1.197542 0.491495 3 1 0 -1.393508 -1.198098 -1.199183 4 6 0 -1.340200 0.746415 -0.187326 5 1 0 -2.093783 1.196653 0.491278 6 1 0 -1.393954 1.197342 -1.199317 7 6 0 0.208591 -1.369650 0.468880 8 1 0 0.158653 -1.085771 1.542138 9 1 0 0.204469 -2.470258 0.345909 10 6 0 1.236146 -0.673364 -0.299252 11 1 0 1.885092 -1.252401 -0.970649 12 6 0 1.235799 0.673996 -0.299211 13 1 0 1.884463 1.253413 -0.970552 14 6 0 0.207851 1.369695 0.468935 15 1 0 0.157994 1.085651 1.542157 16 1 0 0.203230 2.470320 0.346124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109549 0.000000 3 H 1.109210 1.829725 0.000000 4 C 1.493448 2.192419 2.192675 0.000000 5 H 2.192422 2.394195 3.013780 1.109551 0.000000 6 H 2.192670 3.013833 2.395439 1.109212 1.829719 7 C 1.793282 2.308279 2.319177 2.703163 3.447802 8 H 2.313237 2.487362 3.152246 2.931639 3.374497 9 H 2.374598 2.630601 2.561099 3.607953 4.330049 10 C 2.579493 3.461830 2.828480 2.943783 3.900042 11 H 3.356998 4.238785 3.287004 3.874451 4.895563 12 C 2.943787 3.899972 3.350811 2.579444 3.461814 13 H 3.874482 4.895526 4.099666 3.356924 4.238703 14 C 2.703060 3.447583 3.455507 1.793215 2.308237 15 H 2.931407 3.374095 3.890708 2.313175 2.487402 16 H 3.607905 4.329863 4.288919 2.374572 2.630507 6 7 8 9 10 6 H 0.000000 7 C 3.455500 0.000000 8 H 3.890856 1.111289 0.000000 9 H 4.288818 1.107463 1.830264 0.000000 10 C 3.350684 1.459695 2.172967 2.170119 0.000000 11 H 4.099472 2.212837 3.053270 2.457844 1.098721 12 C 2.828370 2.412802 2.765428 3.371373 1.347361 13 H 3.286867 3.429427 3.842370 4.291989 2.140894 14 C 2.319170 2.739346 2.680205 3.841925 2.412798 15 H 3.152253 2.680110 2.171422 3.752020 2.765381 16 H 2.561222 3.841935 3.752095 4.940577 3.371376 11 12 13 14 15 11 H 0.000000 12 C 2.140892 0.000000 13 H 2.505814 1.098720 0.000000 14 C 3.429421 1.459700 2.212842 0.000000 15 H 3.842336 2.172961 3.053284 1.111293 0.000000 16 H 4.291993 2.170123 2.457853 1.107464 1.830259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348331 4.2315554 2.6073953 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 143.6289555797 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.470310609213E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=8.23D-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=9.36D-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 0.061227893 -0.015701740 0.027617004 2 1 -0.000160548 0.001784733 -0.000885716 3 1 -0.000242414 0.001817108 0.000753770 4 6 0.061221708 0.015726757 0.027625803 5 1 -0.000160068 -0.001786023 -0.000885803 6 1 -0.000240000 -0.001816524 0.000754650 7 6 -0.060260513 0.021183529 -0.025158433 8 1 0.001371712 -0.000967175 -0.000608602 9 1 -0.002252627 0.001246123 -0.001416914 10 6 -0.002042477 0.002826327 -0.003947394 11 1 0.002353973 -0.001199584 0.003643810 12 6 -0.002041700 -0.002827290 -0.003947492 13 1 0.002352479 0.001200538 0.003643225 14 6 -0.060247210 -0.021209011 -0.025161618 15 1 0.001372240 0.000969412 -0.000607787 16 1 -0.002252447 -0.001247177 -0.001418501 ------------------------------------------------------------------- Cartesian Forces: Max 0.061227893 RMS 0.019936297 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 = 0.000005357 at pt 19 Maximum DWI gradient std dev = 0.001481620 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 = 2.24480 # 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 -1.323313 -0.751089 -0.179757 2 1 0 -2.093181 -1.191882 0.489052 3 1 0 -1.393725 -1.192274 -1.196672 4 6 0 -1.323654 0.750477 -0.179831 5 1 0 -2.093810 1.190989 0.488834 6 1 0 -1.394163 1.191520 -1.196803 7 6 0 0.192405 -1.363911 0.461957 8 1 0 0.162456 -1.088713 1.539997 9 1 0 0.196983 -2.466224 0.341181 10 6 0 1.235477 -0.672671 -0.300250 11 1 0 1.892662 -1.256353 -0.958760 12 6 0 1.235130 0.673303 -0.300210 13 1 0 1.892028 1.257368 -0.958665 14 6 0 0.191669 1.363950 0.462012 15 1 0 0.161799 1.088599 1.540019 16 1 0 0.195745 2.466283 0.341391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110990 0.000000 3 H 1.110729 1.825076 0.000000 4 C 1.501566 2.193703 2.193891 0.000000 5 H 2.193706 2.382871 3.001832 1.110993 0.000000 6 H 2.193886 3.001889 2.383794 1.110731 1.825070 7 C 1.756345 2.292211 2.301373 2.679732 3.428559 8 H 2.297619 2.490588 3.149886 2.923859 3.375310 9 H 2.350397 2.625008 2.553095 3.595964 4.317956 10 C 2.562826 3.460136 2.825997 2.930700 3.896157 11 H 3.347332 4.241139 3.295610 3.870244 4.896629 12 C 2.930705 3.896088 3.345878 2.562776 3.460120 13 H 3.870273 4.896590 4.105309 3.347257 4.241057 14 C 2.679632 3.428344 3.434965 1.756278 2.292171 15 H 2.923635 3.374916 3.887353 2.297560 2.490632 16 H 3.595917 4.317772 4.275171 2.350369 2.624915 6 7 8 9 10 6 H 0.000000 7 C 3.434955 0.000000 8 H 3.887493 1.113015 0.000000 9 H 4.275072 1.108919 1.826442 0.000000 10 C 3.345747 1.465187 2.170479 2.169502 0.000000 11 H 4.105115 2.218306 3.043929 2.455395 1.098277 12 C 2.825883 2.412140 2.764361 3.368347 1.345974 13 H 3.295466 3.431908 3.839118 4.292775 2.142340 14 C 2.301361 2.727861 2.679264 3.832083 2.412137 15 H 3.149890 2.679172 2.177312 3.751696 2.764318 16 H 2.553208 3.832093 3.751767 4.932507 3.368350 11 12 13 14 15 11 H 0.000000 12 C 2.142337 0.000000 13 H 2.513721 1.098276 0.000000 14 C 3.431903 1.465192 2.218311 0.000000 15 H 3.839087 2.170473 3.043945 1.113018 0.000000 16 H 4.292778 2.169505 2.455401 1.108920 1.826438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609283 4.2848966 2.6274683 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 143.8941421918 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000152 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) = 0.369041870530E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 0.060569962 -0.014210814 0.027568174 2 1 0.000216715 0.001769679 -0.000693404 3 1 0.000110144 0.001832046 0.000883110 4 6 0.060562363 0.014234376 0.027576087 5 1 0.000217239 -0.001770797 -0.000693394 6 1 0.000112383 -0.001831309 0.000883938 7 6 -0.058930739 0.021087784 -0.025753908 8 1 0.000990928 -0.000886048 -0.000819950 9 1 -0.002386396 0.001256300 -0.001512821 10 6 -0.002866180 0.002206234 -0.003454450 11 1 0.002290228 -0.001213909 0.003780841 12 6 -0.002865554 -0.002207571 -0.003454744 13 1 0.002288838 0.001214809 0.003780278 14 6 -0.058915254 -0.021111462 -0.025756271 15 1 0.000991392 0.000887996 -0.000819233 16 1 -0.002386069 -0.001257313 -0.001514253 ------------------------------------------------------------------- Cartesian Forces: Max 0.060569962 RMS 0.019660711 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= -0.0004725902 Current lowest Hessian eigenvalue = 0.0020902135 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 = 0.001315518 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 = 2.49424 # 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 -1.306746 -0.754799 -0.172184 2 1 0 -2.092046 -1.186171 0.487180 3 1 0 -1.392883 -1.186291 -1.193735 4 6 0 -1.307089 0.754193 -0.172257 5 1 0 -2.092674 1.185275 0.486963 6 1 0 -1.393315 1.185540 -1.193863 7 6 0 0.176380 -1.358145 0.454795 8 1 0 0.165157 -1.091484 1.537173 9 1 0 0.188961 -2.462123 0.336050 10 6 0 1.234583 -0.672117 -0.301137 11 1 0 1.900170 -1.260424 -0.946202 12 6 0 1.234236 0.672749 -0.301096 13 1 0 1.899531 1.261442 -0.946108 14 6 0 0.175649 1.358177 0.454849 15 1 0 0.164502 1.091377 1.537197 16 1 0 0.187724 2.462178 0.336255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112448 0.000000 3 H 1.112282 1.820523 0.000000 4 C 1.508992 2.194545 2.194597 0.000000 5 H 2.194549 2.371446 2.989779 1.112451 0.000000 6 H 2.194593 2.989841 2.371832 1.112284 1.820517 7 C 1.719532 2.275166 2.282492 2.656284 3.408611 8 H 2.280736 2.491269 3.145526 2.914821 3.374074 9 H 2.326025 2.617993 2.543662 3.583466 4.304898 10 C 2.545941 3.457189 2.822177 2.917373 3.891227 11 H 3.337524 4.242392 3.303175 3.865771 4.896755 12 C 2.917379 3.891159 3.339849 2.545892 3.457174 13 H 3.865799 4.896715 4.110074 3.337448 4.242311 14 C 2.656188 3.408401 3.413567 1.719467 2.275130 15 H 2.914604 3.373688 3.882165 2.280680 2.491315 16 H 3.583419 4.304717 4.260343 2.325998 2.617902 6 7 8 9 10 6 H 0.000000 7 C 3.413554 0.000000 8 H 3.882297 1.114799 0.000000 9 H 4.260244 1.110417 1.822612 0.000000 10 C 3.339715 1.470327 2.167699 2.168744 0.000000 11 H 4.109881 2.223464 3.034132 2.452853 1.097825 12 C 2.822058 2.411423 2.763092 3.365409 1.344866 13 H 3.303026 3.434242 3.835492 4.293590 2.144014 14 C 2.282477 2.716323 2.678129 3.822170 2.411421 15 H 3.145529 2.678039 2.182861 3.751095 2.763052 16 H 2.543767 3.822179 3.751163 4.924301 3.365411 11 12 13 14 15 11 H 0.000000 12 C 2.144012 0.000000 13 H 2.521866 1.097824 0.000000 14 C 3.434238 1.470331 2.223468 0.000000 15 H 3.835464 2.167695 3.034148 1.114803 0.000000 16 H 4.293592 2.168747 2.452857 1.110418 1.822607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883808 4.3401353 2.6479443 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 144.1760170645 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 0.000193 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) = 0.270374780621E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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= 46 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 0.058176762 -0.012406831 0.026744527 2 1 0.000531836 0.001721824 -0.000495041 3 1 0.000397499 0.001818314 0.000961753 4 6 0.058167470 0.012427935 0.026751153 5 1 0.000532350 -0.001722805 -0.000494941 6 1 0.000399516 -0.001817495 0.000962497 7 6 -0.055971874 0.020250081 -0.025556796 8 1 0.000648462 -0.000815512 -0.000973639 9 1 -0.002458832 0.001221566 -0.001587070 10 6 -0.003524887 0.001703523 -0.002961238 11 1 0.002195374 -0.001206256 0.003865138 12 6 -0.003524209 -0.001705133 -0.002961700 13 1 0.002194111 0.001207083 0.003864584 14 6 -0.055954098 -0.020271004 -0.025557896 15 1 0.000648900 0.000817212 -0.000972977 16 1 -0.002458379 -0.001222503 -0.001588354 ------------------------------------------------------------------- Cartesian Forces: Max 0.058176762 RMS 0.018835297 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 = 0.000007480 at pt 19 Maximum DWI gradient std dev = 0.001271838 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 = 2.74368 # 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 -1.290188 -0.758146 -0.164533 2 1 0 -2.089864 -1.180350 0.485890 3 1 0 -1.391117 -1.180059 -1.190437 4 6 0 -1.290534 0.757546 -0.164603 5 1 0 -2.090490 1.179450 0.485673 6 1 0 -1.391542 1.179311 -1.190563 7 6 0 0.160543 -1.352406 0.447396 8 1 0 0.166906 -1.094204 1.533741 9 1 0 0.180333 -2.457991 0.330395 10 6 0 1.233470 -0.671666 -0.301928 11 1 0 1.907753 -1.264672 -0.932720 12 6 0 1.233123 0.672297 -0.301888 13 1 0 1.907110 1.265693 -0.932628 14 6 0 0.159818 1.352432 0.447450 15 1 0 0.166251 1.094102 1.533767 16 1 0 0.179098 2.458043 0.330597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113906 0.000000 3 H 1.113857 1.816127 0.000000 4 C 1.515692 2.194882 2.194713 0.000000 5 H 2.194888 2.359801 2.977541 1.113909 0.000000 6 H 2.194709 2.977607 2.359369 1.113859 1.816121 7 C 1.682921 2.257303 2.262709 2.632881 3.388054 8 H 2.262783 2.489663 3.139419 2.904734 3.371021 9 H 2.301490 2.609662 2.532883 3.570455 4.290889 10 C 2.528874 3.453109 2.817155 2.903808 3.885313 11 H 3.327688 4.242700 3.310003 3.861141 4.896072 12 C 2.903813 3.885246 3.332773 2.528825 3.453094 13 H 3.861167 4.896031 4.114179 3.327612 4.242620 14 C 2.632789 3.387850 3.391398 1.682860 2.257270 15 H 2.904524 3.370643 3.875370 2.262732 2.489712 16 H 3.570410 4.290712 4.244397 2.301463 2.609574 6 7 8 9 10 6 H 0.000000 7 C 3.391381 0.000000 8 H 3.875494 1.116626 0.000000 9 H 4.244298 1.111935 1.818828 0.000000 10 C 3.332638 1.475149 2.164665 2.167922 0.000000 11 H 4.113986 2.228264 3.023746 2.450194 1.097366 12 C 2.817032 2.410658 2.761680 3.362566 1.343964 13 H 3.309849 3.436481 3.831501 4.294509 2.145911 14 C 2.262692 2.704838 2.676958 3.812275 2.410658 15 H 3.139420 2.676870 2.188306 3.750422 2.761643 16 H 2.532981 3.812283 3.750488 4.916034 3.362569 11 12 13 14 15 11 H 0.000000 12 C 2.145909 0.000000 13 H 2.530365 1.097366 0.000000 14 C 3.436478 1.475152 2.228267 0.000000 15 H 3.831475 2.164662 3.023763 1.116629 0.000000 16 H 4.294511 2.167924 2.450197 1.111936 1.818824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171156 4.3971565 2.6687413 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 144.4736173632 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000194 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) = 0.177286748049E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.053702991 -0.010200496 0.025003422 2 1 0.000767531 0.001635986 -0.000294139 3 1 0.000605987 0.001769429 0.000982354 4 6 0.053692122 0.010218118 0.025008472 5 1 0.000767985 -0.001636875 -0.000293961 6 1 0.000607731 -0.001768609 0.000982990 7 6 -0.051073277 0.018523518 -0.024419769 8 1 0.000357788 -0.000761254 -0.001060260 9 1 -0.002459275 0.001132826 -0.001637295 10 6 -0.003979631 0.001288191 -0.002462689 11 1 0.002071938 -0.001170861 0.003886022 12 6 -0.003978711 -0.001289946 -0.002463279 13 1 0.002070833 0.001171596 0.003885473 14 6 -0.051053518 -0.018540721 -0.024419287 15 1 0.000358226 0.000762742 -0.001059624 16 1 -0.002458719 -0.001133643 -0.001638429 ------------------------------------------------------------------- Cartesian Forces: Max 0.053702991 RMS 0.017349549 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 = 0.000008790 at pt 19 Maximum DWI gradient std dev = 0.001371311 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 = 2.99313 # 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 -1.273682 -0.761065 -0.156789 2 1 0 -2.086709 -1.174323 0.485235 3 1 0 -1.388529 -1.173432 -1.186824 4 6 0 -1.274032 0.760470 -0.156858 5 1 0 -2.087333 1.173420 0.485019 6 1 0 -1.388948 1.172686 -1.186948 7 6 0 0.144944 -1.346770 0.439741 8 1 0 0.167836 -1.097051 1.529740 9 1 0 0.170940 -2.453880 0.323989 10 6 0 1.232126 -0.671291 -0.302638 11 1 0 1.915643 -1.269188 -0.917875 12 6 0 1.231780 0.671922 -0.302598 13 1 0 1.914996 1.270211 -0.917786 14 6 0 0.144225 1.346792 0.439795 15 1 0 0.167183 1.096955 1.529769 16 1 0 0.169708 2.453929 0.324187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115343 0.000000 3 H 1.115441 1.811970 0.000000 4 C 1.521536 2.194573 2.194064 0.000000 5 H 2.194580 2.347743 2.964979 1.115345 0.000000 6 H 2.194062 2.965049 2.346118 1.115443 1.811965 7 C 1.646632 2.238768 2.242164 2.609576 3.366968 8 H 2.243934 2.485947 3.131745 2.893783 3.366344 9 H 2.276774 2.600047 2.520724 3.556853 4.275866 10 C 2.511654 3.447963 2.811008 2.889986 3.878424 11 H 3.318016 4.242232 3.316482 3.856511 4.894718 12 C 2.889991 3.878358 3.324636 2.511607 3.447949 13 H 3.856535 4.894676 4.117894 3.317943 4.242154 14 C 2.609489 3.366771 3.368494 1.646578 2.238740 15 H 2.893581 3.365975 3.867141 2.243888 2.486000 16 H 3.556811 4.275695 4.227174 2.276750 2.599963 6 7 8 9 10 6 H 0.000000 7 C 3.368472 0.000000 8 H 3.867257 1.118473 0.000000 9 H 4.227075 1.113448 1.815166 0.000000 10 C 3.324498 1.479649 2.161387 2.167118 0.000000 11 H 4.117702 2.232602 3.012521 2.447389 1.096901 12 C 2.810882 2.409854 2.760200 3.359855 1.343213 13 H 3.316324 3.438684 3.827125 4.295647 2.148057 14 C 2.242148 2.693562 2.675987 3.802529 2.409854 15 H 3.131746 2.675902 2.194007 3.749980 2.760166 16 H 2.520817 3.802536 3.750044 4.907809 3.359858 11 12 13 14 15 11 H 0.000000 12 C 2.148055 0.000000 13 H 2.539398 1.096900 0.000000 14 C 3.438682 1.479653 2.232604 0.000000 15 H 3.827102 2.161386 3.012539 1.118476 0.000000 16 H 4.295650 2.167119 2.447390 1.113449 1.815163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471084 4.4558962 2.6897691 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 144.7864644536 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.933143092828E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.046794112 -0.007526266 0.022200230 2 1 0.000904851 0.001502031 -0.000094014 3 1 0.000719509 0.001673368 0.000936955 4 6 0.046782428 0.007539480 0.022203655 5 1 0.000905194 -0.001502881 -0.000093783 6 1 0.000720946 -0.001672640 0.000937465 7 6 -0.043932822 0.015755680 -0.022195132 8 1 0.000132520 -0.000729838 -0.001069128 9 1 -0.002370929 0.000979418 -0.001658931 10 6 -0.004172505 0.000934432 -0.001946532 11 1 0.001919099 -0.001096611 0.003824183 12 6 -0.004171179 -0.000936169 -0.001947194 13 1 0.001918191 0.001097232 0.003823635 14 6 -0.043912086 -0.015768309 -0.022192996 15 1 0.000132975 0.000731153 -0.001068499 16 1 -0.002370303 -0.000980081 -0.001659912 ------------------------------------------------------------------- Cartesian Forces: Max 0.046794112 RMS 0.015095386 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 = 0.000010069 at pt 19 Maximum DWI gradient std dev = 0.001681929 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 = 3.24256 # 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 -1.257310 -0.763408 -0.148921 2 1 0 -2.082607 -1.167945 0.485366 3 1 0 -1.385206 -1.166174 -1.182921 4 6 0 -1.257664 0.762817 -0.148989 5 1 0 -2.083230 1.167038 0.485152 6 1 0 -1.385619 1.165432 -1.183042 7 6 0 0.129685 -1.341383 0.431758 8 1 0 0.168085 -1.100355 1.525162 9 1 0 0.160480 -2.449889 0.316380 10 6 0 1.230522 -0.670974 -0.303269 11 1 0 1.924262 -1.274107 -0.900869 12 6 0 1.230176 0.671603 -0.303229 13 1 0 1.923612 1.275133 -0.900782 14 6 0 0.128974 1.341400 0.431814 15 1 0 0.167434 1.100265 1.525194 16 1 0 0.159250 2.449936 0.316573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116729 0.000000 3 H 1.117020 1.808191 0.000000 4 C 1.526225 2.193348 2.192325 0.000000 5 H 2.193357 2.334982 2.951878 1.116731 0.000000 6 H 2.192326 2.951953 2.331606 1.117022 1.808186 7 C 1.610900 2.219727 2.220987 2.586438 3.345447 8 H 2.224373 2.480193 3.122620 2.882178 3.360225 9 H 2.251855 2.589088 2.506985 3.542483 4.259681 10 C 2.494329 3.441765 2.803756 2.875870 3.870510 11 H 3.308873 4.241217 3.323219 3.852148 4.892876 12 C 2.875875 3.870446 3.315344 2.494286 3.441753 13 H 3.852169 4.892834 4.121633 3.308803 4.241142 14 C 2.586359 3.345261 3.344852 1.610855 2.219706 15 H 2.881984 3.359866 3.857632 2.224335 2.480250 16 H 3.542444 4.259516 4.208335 2.251836 2.589009 6 7 8 9 10 6 H 0.000000 7 C 3.344824 0.000000 8 H 3.857740 1.120313 0.000000 9 H 4.208234 1.114921 1.811755 0.000000 10 C 3.315205 1.483764 2.157846 2.166448 0.000000 11 H 4.121442 2.236276 2.999996 2.444399 1.096436 12 C 2.803627 2.409025 2.758784 3.357363 1.342577 13 H 3.323058 3.440929 3.822306 4.297198 2.150518 14 C 2.220972 2.682783 2.675651 3.793178 2.409026 15 H 3.122622 2.675569 2.200620 3.750317 2.758753 16 H 2.507074 3.793184 3.750378 4.899826 3.357366 11 12 13 14 15 11 H 0.000000 12 C 2.150516 0.000000 13 H 2.549240 1.096435 0.000000 14 C 3.440928 1.483766 2.236276 0.000000 15 H 3.822286 2.157846 3.000016 1.120315 0.000000 16 H 4.297200 2.166450 2.444399 1.114921 1.811752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783610 4.5163034 2.7108732 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 145.1141476017 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.224751041435E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.037151846 -0.004402465 0.018215365 2 1 0.000920806 0.001303063 0.000099119 3 1 0.000714749 0.001509808 0.000818238 4 6 0.037140991 0.004410617 0.018217463 5 1 0.000921013 -0.001303923 0.000099380 6 1 0.000715850 -0.001509273 0.000818620 7 6 -0.034339219 0.011816867 -0.018759066 8 1 -0.000010583 -0.000730690 -0.000988510 9 1 -0.002165696 0.000750614 -0.001643212 10 6 -0.004008202 0.000618847 -0.001389336 11 1 0.001730077 -0.000962763 0.003644999 12 6 -0.004006365 -0.000620350 -0.001389986 13 1 0.001729423 0.000963255 0.003644462 14 6 -0.034319512 -0.011824384 -0.018755608 15 1 -0.000010120 0.000731873 -0.000987895 16 1 -0.002165058 -0.000751098 -0.001644035 ------------------------------------------------------------------- Cartesian Forces: Max 0.037151846 RMS 0.011993474 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 = 0.000011090 at pt 19 Maximum DWI gradient std dev = 0.002406094 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 = 3.49197 # 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 -1.241302 -0.764851 -0.140855 2 1 0 -2.077528 -1.160994 0.486666 3 1 0 -1.381305 -1.157871 -1.178720 4 6 0 -1.241661 0.764262 -0.140923 5 1 0 -2.078151 1.160081 0.486453 6 1 0 -1.381713 1.157131 -1.178839 7 6 0 0.115015 -1.336579 0.423269 8 1 0 0.167857 -1.104884 1.519912 9 1 0 0.148373 -2.446264 0.306544 10 6 0 1.228601 -0.670702 -0.303787 11 1 0 1.934517 -1.279629 -0.880073 12 6 0 1.228256 0.671331 -0.303748 13 1 0 1.933863 1.280658 -0.879989 14 6 0 0.114313 1.336594 0.423326 15 1 0 0.167210 1.104800 1.519947 16 1 0 0.147147 2.446308 0.306732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118028 0.000000 3 H 1.118583 1.805061 0.000000 4 C 1.529113 2.190696 2.188863 0.000000 5 H 2.190707 2.321075 2.937907 1.118028 0.000000 6 H 2.188867 2.937987 2.315003 1.118584 1.805057 7 C 1.576294 2.200475 2.199381 2.563672 3.323745 8 H 2.204427 2.472347 3.112125 2.870334 3.353007 9 H 2.226771 2.576625 2.491160 3.527024 4.242110 10 C 2.477061 3.434485 2.795434 2.861441 3.861457 11 H 3.301101 4.240113 3.331470 3.848629 4.890918 12 C 2.861445 3.861396 3.304750 2.477022 3.434475 13 H 3.848649 4.890876 4.126258 3.301036 4.240042 14 C 2.563603 3.323571 3.320509 1.576263 2.200463 15 H 2.870151 3.352661 3.847127 2.204398 2.472410 16 H 3.526991 4.241955 4.187224 2.226760 2.576554 6 7 8 9 10 6 H 0.000000 7 C 3.320472 0.000000 8 H 3.847224 1.122097 0.000000 9 H 4.187121 1.116305 1.808851 0.000000 10 C 3.304607 1.487305 2.153966 2.166106 0.000000 11 H 4.126069 2.238868 2.985222 2.441189 1.096000 12 C 2.795304 2.408228 2.757738 3.355294 1.342033 13 H 3.331309 3.443344 3.816950 4.299509 2.153418 14 C 2.199371 2.673174 2.676973 3.784813 2.408230 15 H 3.112129 2.676894 2.209684 3.752700 2.757711 16 H 2.491247 3.784818 3.752759 4.892572 3.355299 11 12 13 14 15 11 H 0.000000 12 C 2.153416 0.000000 13 H 2.560287 1.095999 0.000000 14 C 3.443344 1.487307 2.238867 0.000000 15 H 3.816933 2.153968 2.985244 1.122098 0.000000 16 H 4.299512 2.166109 2.441189 1.116305 1.808850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107443 4.5781168 2.7316060 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 145.4543088230 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.310371348880E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.024701393 -0.001079846 0.013022404 2 1 0.000786896 0.001011432 0.000270274 3 1 0.000553935 0.001243230 0.000624538 4 6 0.024693946 0.001082811 0.013023916 5 1 0.000786981 -0.001012317 0.000270534 6 1 0.000554695 -0.001242987 0.000624813 7 6 -0.022375329 0.006679256 -0.014076670 8 1 -0.000049248 -0.000778464 -0.000809039 9 1 -0.001793297 0.000441321 -0.001572344 10 6 -0.003312137 0.000316809 -0.000743518 11 1 0.001481870 -0.000727693 0.003281972 12 6 -0.003309825 -0.000317767 -0.000744040 13 1 0.001481536 0.000728046 0.003281468 14 6 -0.022359839 -0.006681757 -0.014072811 15 1 -0.000048825 0.000779548 -0.000808487 16 1 -0.001792751 -0.000441623 -0.001573010 ------------------------------------------------------------------- Cartesian Forces: Max 0.024701393 RMS 0.008062258 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 = 0.004251797 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 = 3.74123 # 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 -1.226599 -0.764656 -0.132454 2 1 0 -2.071452 -1.153230 0.490260 3 1 0 -1.377666 -1.147798 -1.174101 4 6 0 -1.226963 0.764068 -0.132520 5 1 0 -2.072075 1.152309 0.490049 6 1 0 -1.378067 1.147058 -1.174218 7 6 0 0.101771 -1.333473 0.413752 8 1 0 0.167771 -1.113173 1.513686 9 1 0 0.133577 -2.443837 0.291508 10 6 0 1.226366 -0.670478 -0.303970 11 1 0 1.948869 -1.285861 -0.851600 12 6 0 1.226024 0.671107 -0.303930 13 1 0 1.948213 1.286893 -0.851520 14 6 0 0.101079 1.333488 0.413813 15 1 0 0.167127 1.113100 1.513726 16 1 0 0.132355 2.443880 0.291690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119168 0.000000 3 H 1.120111 1.803182 0.000000 4 C 1.528724 2.185646 2.182392 0.000000 5 H 2.185656 2.305539 2.922686 1.119168 0.000000 6 H 2.182399 2.922771 2.294856 1.120111 1.803180 7 C 1.544818 2.182027 2.178184 2.542366 3.303110 8 H 2.185294 2.462342 3.100608 2.859949 3.346215 9 H 2.202151 2.562679 2.472161 3.510202 4.223338 10 C 2.460758 3.426289 2.786745 2.847129 3.851329 11 H 3.297336 4.240420 3.344981 3.847751 4.890059 12 C 2.847135 3.851271 3.293146 2.460725 3.426283 13 H 3.847771 4.890018 4.134398 3.297279 4.240358 14 C 2.542311 3.302953 3.296200 1.544802 2.182026 15 H 2.859781 3.345889 3.836986 2.185277 2.462413 16 H 3.510179 4.223197 4.162794 2.202150 2.562618 6 7 8 9 10 6 H 0.000000 7 C 3.296150 0.000000 8 H 3.837068 1.123718 0.000000 9 H 4.162685 1.117526 1.807084 0.000000 10 C 3.292999 1.489766 2.149529 2.166468 0.000000 11 H 4.134209 2.239454 2.965924 2.437804 1.095721 12 C 2.786614 2.407769 2.758130 3.354230 1.341585 13 H 3.344821 3.446241 3.811100 4.303227 2.156890 14 C 2.178180 2.666961 2.683341 3.779444 2.407771 15 H 3.100616 2.683269 2.226273 3.761216 2.758107 16 H 2.472247 3.779448 3.761270 4.887717 3.354235 11 12 13 14 15 11 H 0.000000 12 C 2.156889 0.000000 13 H 2.572754 1.095721 0.000000 14 C 3.446242 1.489766 2.239451 0.000000 15 H 3.811087 2.149534 2.965950 1.123718 0.000000 16 H 4.303231 2.166471 2.437804 1.117525 1.807085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427554 4.6391484 2.7498919 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 145.7888451016 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.639619777451E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.63D-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 0.010343507 0.001475698 0.006987190 2 1 0.000478167 0.000587435 0.000382846 3 1 0.000179370 0.000810767 0.000380430 4 6 0.010342062 -0.001477068 0.006989128 5 1 0.000478220 -0.000588253 0.000383096 6 1 0.000179811 -0.000810870 0.000380642 7 6 -0.009230807 0.000781703 -0.008496125 8 1 0.000035048 -0.000888979 -0.000544650 9 1 -0.001163230 0.000083117 -0.001406304 10 6 -0.001737036 -0.000000712 0.000097882 11 1 0.001090188 -0.000299934 0.002596566 12 6 -0.001734620 0.000000753 0.000097662 13 1 0.001090275 0.000300151 0.002596174 14 6 -0.009223304 -0.000780493 -0.008493435 15 1 0.000035301 0.000889950 -0.000544275 16 1 -0.001162951 -0.000083265 -0.001406827 ------------------------------------------------------------------- Cartesian Forces: Max 0.010343507 RMS 0.003724480 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 = 0.000009374 at pt 33 Maximum DWI gradient std dev = 0.010582503 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 = 3.98930 # 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 -1.218544 -0.762206 -0.124159 2 1 0 -2.065692 -1.146355 0.499500 3 1 0 -1.380438 -1.137049 -1.168510 4 6 0 -1.218906 0.761613 -0.124221 5 1 0 -2.066312 1.145420 0.499296 6 1 0 -1.380833 1.136304 -1.168622 7 6 0 0.093749 -1.336438 0.402134 8 1 0 0.170138 -1.134520 1.505964 9 1 0 0.117873 -2.445914 0.262773 10 6 0 1.225223 -0.670329 -0.302237 11 1 0 1.972347 -1.290063 -0.811074 12 6 0 1.224885 0.670959 -0.302198 13 1 0 1.971694 1.291101 -0.810998 14 6 0 0.093064 1.336456 0.402197 15 1 0 0.169496 1.134465 1.506011 16 1 0 0.116652 2.445956 0.262945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119902 0.000000 3 H 1.121333 1.803308 0.000000 4 C 1.523820 2.178628 2.172914 0.000000 5 H 2.178634 2.291775 2.908895 1.119901 0.000000 6 H 2.172921 2.908986 2.273354 1.121333 1.803307 7 C 1.526053 2.169976 2.163309 2.530204 3.291645 8 H 2.173558 2.451947 3.091457 2.860467 3.348615 9 H 2.184169 2.552027 2.450843 3.496423 4.210022 10 C 2.451969 3.420454 2.785270 2.838295 3.843645 11 H 3.306398 4.247824 3.375254 3.855546 4.894835 12 C 2.838310 3.843598 3.287415 2.451940 3.420451 13 H 3.855572 4.894801 4.154577 3.306350 4.247774 14 C 2.530168 3.291511 3.279719 1.526049 2.169984 15 H 2.860327 3.348323 3.836032 2.173554 2.452026 16 H 3.496413 4.209903 4.138632 2.184176 2.551978 6 7 8 9 10 6 H 0.000000 7 C 3.279652 0.000000 8 H 3.836087 1.124744 0.000000 9 H 4.138514 1.118454 1.807763 0.000000 10 C 3.287260 1.489991 2.144358 2.167524 0.000000 11 H 4.154385 2.236772 2.939526 2.434792 1.095983 12 C 2.785140 2.409397 2.764362 3.355527 1.341288 13 H 3.375099 3.449974 3.807566 4.307542 2.159459 14 C 2.163309 2.672894 2.707391 3.785020 2.409398 15 H 3.091470 2.707332 2.268986 3.790438 2.764345 16 H 2.450925 3.785023 3.790484 4.891870 3.355532 11 12 13 14 15 11 H 0.000000 12 C 2.159458 0.000000 13 H 2.581164 1.095982 0.000000 14 C 3.449975 1.489992 2.236771 0.000000 15 H 3.807557 2.144365 2.939555 1.124744 0.000000 16 H 4.307546 2.167529 2.434794 1.118453 1.807765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610491 4.6802882 2.7535139 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 145.9771526228 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.789367343663E-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=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 0.000389887 0.000959641 0.002594997 2 1 0.000138823 0.000136171 0.000390230 3 1 -0.000307172 0.000264766 0.000223099 4 6 0.000391783 -0.000962429 0.002597201 5 1 0.000138951 -0.000136614 0.000390511 6 1 -0.000307018 -0.000265039 0.000223272 7 6 -0.001010268 -0.002910864 -0.004427855 8 1 0.000113678 -0.000974393 -0.000364384 9 1 -0.000359310 -0.000064145 -0.001101476 10 6 0.000624988 -0.000263851 0.001176600 11 1 0.000407107 0.000294480 0.001507339 12 6 0.000626559 0.000265017 0.001176800 13 1 0.000407543 -0.000294410 0.001507199 14 6 -0.001009771 0.002912550 -0.004427320 15 1 0.000113583 0.000975092 -0.000364344 16 1 -0.000359362 0.000064028 -0.001101869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427855 RMS 0.001356092 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 = 0.000002230 at pt 32 Maximum DWI gradient std dev = 0.033386877 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 = 0.23862 NET REACTION COORDINATE UP TO THIS POINT = 4.22792 # 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 -1.219915 -0.761038 -0.117830 2 1 0 -2.062157 -1.143967 0.513811 3 1 0 -1.395332 -1.132181 -1.161815 4 6 0 -1.220274 0.760437 -0.117887 5 1 0 -2.062774 1.143022 0.513617 6 1 0 -1.395726 1.131426 -1.161921 7 6 0 0.092032 -1.345183 0.389924 8 1 0 0.173237 -1.167431 1.497821 9 1 0 0.111171 -2.451885 0.225453 10 6 0 1.227744 -0.670176 -0.296963 11 1 0 1.994014 -1.287511 -0.779424 12 6 0 1.227410 0.670809 -0.296923 13 1 0 1.993369 1.288556 -0.779348 14 6 0 0.091348 1.345204 0.389988 15 1 0 0.172589 1.167394 1.497872 16 1 0 0.109946 2.451929 0.225612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120258 0.000000 3 H 1.121794 1.803473 0.000000 4 C 1.521475 2.175906 2.168510 0.000000 5 H 2.175909 2.286989 2.903291 1.120257 0.000000 6 H 2.168514 2.903381 2.263607 1.121795 1.803473 7 C 1.523235 2.167110 2.159981 2.532520 3.293881 8 H 2.171718 2.442501 3.087931 2.875598 3.362528 9 H 2.179128 2.552872 2.436326 3.494230 4.210989 10 C 2.455886 3.421298 2.800348 2.841041 3.843467 11 H 3.323284 4.259763 3.414384 3.868251 4.902751 12 C 2.841066 3.843429 3.298118 2.455859 3.421296 13 H 3.868286 4.902726 4.182050 3.323243 4.259723 14 C 2.532497 3.293765 3.279595 1.523233 2.167118 15 H 2.875484 3.362269 3.849722 2.171718 2.442580 16 H 3.494230 4.210886 4.127550 2.179134 2.552822 6 7 8 9 10 6 H 0.000000 7 C 3.279519 0.000000 8 H 3.849756 1.125000 0.000000 9 H 4.127428 1.119020 1.809032 0.000000 10 C 3.297957 1.489057 2.140210 2.166597 0.000000 11 H 4.181853 2.233436 2.918132 2.431181 1.095920 12 C 2.800220 2.413517 2.776961 3.357094 1.340985 13 H 3.414238 3.452370 3.811857 4.306181 2.157663 14 C 2.159979 2.690387 2.747242 3.800704 2.413515 15 H 3.087945 2.747195 2.334824 3.836926 2.776949 16 H 2.436397 3.800708 3.836964 4.903815 3.357097 11 12 13 14 15 11 H 0.000000 12 C 2.157662 0.000000 13 H 2.576067 1.095919 0.000000 14 C 3.452369 1.489058 2.233437 0.000000 15 H 3.811853 2.140218 2.918159 1.125000 0.000000 16 H 4.306184 2.166601 2.431186 1.119020 1.809033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545416 4.6840719 2.7366928 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 145.9132684532 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.874268863032E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000681248 0.000069878 0.001646599 2 1 0.000111128 0.000046658 0.000345039 3 1 -0.000406105 0.000083807 0.000221068 4 6 -0.000680694 -0.000071594 0.001647987 5 1 0.000111241 -0.000046839 0.000345301 6 1 -0.000406153 -0.000084016 0.000221213 7 6 -0.000283559 -0.002617084 -0.003402282 8 1 0.000034296 -0.000863824 -0.000360080 9 1 -0.000097697 0.000061639 -0.000858629 10 6 0.001093206 -0.000126025 0.001665993 11 1 0.000229467 0.000238306 0.000741488 12 6 0.001094035 0.000126984 0.001666172 13 1 0.000229703 -0.000238283 0.000741531 14 6 -0.000283944 0.002617959 -0.003402348 15 1 0.000034035 0.000864212 -0.000360180 16 1 -0.000097711 -0.000061780 -0.000858873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402348 RMS 0.001086277 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 = 0.031925877 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 = 0.24684 NET REACTION COORDINATE UP TO THIS POINT = 4.47475 # 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 -1.222651 -0.760724 -0.112009 2 1 0 -2.058089 -1.142188 0.530107 3 1 0 -1.414186 -1.129719 -1.154171 4 6 0 -1.223009 0.760119 -0.112061 5 1 0 -2.058703 1.141236 0.529926 6 1 0 -1.414584 1.128956 -1.154272 7 6 0 0.090995 -1.354267 0.377355 8 1 0 0.174533 -1.202897 1.489124 9 1 0 0.107679 -2.457222 0.186502 10 6 0 1.231502 -0.669960 -0.290210 11 1 0 2.011176 -1.283746 -0.755803 12 6 0 1.231170 0.670596 -0.290170 13 1 0 2.010538 1.284798 -0.755725 14 6 0 0.090308 1.354290 0.377417 15 1 0 0.173873 1.202871 1.489177 16 1 0 0.106450 2.457269 0.186652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120618 0.000000 3 H 1.122027 1.803208 0.000000 4 C 1.520843 2.174513 2.166571 0.000000 5 H 2.174515 2.283424 2.899797 1.120617 0.000000 6 H 2.166574 2.899884 2.258676 1.122027 1.803208 7 C 1.522312 2.164918 2.159065 2.537077 3.297274 8 H 2.170545 2.430638 3.084865 2.893155 3.376739 9 H 2.176463 2.556937 2.423992 3.494446 4.214268 10 C 2.462287 3.423058 2.820899 2.846311 3.844282 11 H 3.338511 4.269955 3.451887 3.879657 4.908926 12 C 2.846341 3.844250 3.314444 2.462262 3.423058 13 H 3.879696 4.908905 4.209202 3.338476 4.269922 14 C 2.537063 3.297169 3.283225 1.522311 2.164925 15 H 2.893058 3.376503 3.866549 2.170547 2.430712 16 H 3.494451 4.214176 4.120269 2.176467 2.556886 6 7 8 9 10 6 H 0.000000 7 C 3.283146 0.000000 8 H 3.866571 1.125132 0.000000 9 H 4.120150 1.119470 1.809592 0.000000 10 C 3.314284 1.488178 2.137109 2.164379 0.000000 11 H 4.209008 2.230720 2.901635 2.426579 1.096085 12 C 2.820777 2.417779 2.791477 3.357483 1.340556 13 H 3.451752 3.454443 3.820849 4.302485 2.155152 14 C 2.159062 2.708557 2.789658 3.816330 2.417776 15 H 3.084880 2.789619 2.405768 3.885567 2.791468 16 H 2.424054 3.816334 3.885599 4.914491 3.357484 11 12 13 14 15 11 H 0.000000 12 C 2.155151 0.000000 13 H 2.568544 1.096084 0.000000 14 C 3.454440 1.488179 2.230723 0.000000 15 H 3.820848 2.137117 2.901661 1.125131 0.000000 16 H 4.302487 2.164383 2.426585 1.119470 1.809594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438157 4.6810083 2.7170174 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 145.8072536413 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.941222710370E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000583203 -0.000009720 0.001231993 2 1 0.000119632 0.000045819 0.000270147 3 1 -0.000337566 0.000056919 0.000215055 4 6 -0.000583252 0.000008910 0.001232891 5 1 0.000119725 -0.000045915 0.000270337 6 1 -0.000337675 -0.000057056 0.000215195 7 6 -0.000181024 -0.002028543 -0.002664180 8 1 0.000002584 -0.000712325 -0.000353871 9 1 -0.000058093 0.000129060 -0.000675149 10 6 0.000852499 -0.000066750 0.001506449 11 1 0.000185407 0.000134365 0.000469098 12 6 0.000852838 0.000067228 0.001506498 13 1 0.000185512 -0.000134345 0.000469136 14 6 -0.000181650 0.002028990 -0.002664348 15 1 0.000002307 0.000712532 -0.000353960 16 1 -0.000058039 -0.000129168 -0.000675291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664348 RMS 0.000859784 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 = 0.031319870 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 = 4.72412 # 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 -1.225325 -0.760471 -0.106278 2 1 0 -2.053495 -1.140291 0.546732 3 1 0 -1.433442 -1.127649 -1.146091 4 6 0 -1.225684 0.759863 -0.106327 5 1 0 -2.054108 1.139335 0.546562 6 1 0 -1.433848 1.126879 -1.146187 7 6 0 0.090030 -1.363237 0.364705 8 1 0 0.175292 -1.239661 1.479873 9 1 0 0.104576 -2.461644 0.146742 10 6 0 1.235272 -0.669733 -0.283083 11 1 0 2.026650 -1.280118 -0.733996 12 6 0 1.234941 0.670370 -0.283043 13 1 0 2.026017 1.281174 -0.733918 14 6 0 0.089340 1.363262 0.364766 15 1 0 0.174618 1.239643 1.479927 16 1 0 0.103346 2.461692 0.146885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120960 0.000000 3 H 1.122204 1.802852 0.000000 4 C 1.520334 2.173095 2.164941 0.000000 5 H 2.173096 2.279626 2.896466 1.120959 0.000000 6 H 2.164944 2.896549 2.254528 1.122205 1.802853 7 C 1.521614 2.162762 2.158466 2.541756 3.300495 8 H 2.169614 2.418289 3.081600 2.911504 3.391300 9 H 2.174085 2.561881 2.411734 3.494530 4.217443 10 C 2.468609 3.424326 2.841919 2.851542 3.844614 11 H 3.352522 4.278715 3.487880 3.890137 4.913875 12 C 2.851572 3.844585 3.331365 2.468585 3.424328 13 H 3.890176 4.913856 4.235584 3.352491 4.278688 14 C 2.541745 3.300399 3.287277 1.521614 2.162768 15 H 2.911416 3.391081 3.884057 2.169617 2.418357 16 H 3.494537 4.217359 4.113012 2.174088 2.561831 6 7 8 9 10 6 H 0.000000 7 C 3.287199 0.000000 8 H 3.884074 1.125229 0.000000 9 H 4.112896 1.119918 1.809829 0.000000 10 C 3.331210 1.487332 2.134570 2.161982 0.000000 11 H 4.235397 2.228127 2.886239 2.421997 1.096436 12 C 2.841805 2.421973 2.806946 3.357372 1.340102 13 H 3.487755 3.456578 3.831535 4.298393 2.152805 14 C 2.158462 2.726499 2.833030 3.831145 2.421970 15 H 3.081616 2.832995 2.479304 3.934693 2.806939 16 H 2.411788 3.831149 3.934723 4.923335 3.357372 11 12 13 14 15 11 H 0.000000 12 C 2.152803 0.000000 13 H 2.561292 1.096436 0.000000 14 C 3.456574 1.487333 2.228130 0.000000 15 H 3.831537 2.134578 2.886263 1.125228 0.000000 16 H 4.298394 2.161986 2.422003 1.119918 1.809830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322681 4.6779123 2.6978083 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 145.6999566829 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.993687842131E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=3.36D-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 -0.000405536 -0.000032749 0.000939953 2 1 0.000109700 0.000039589 0.000194801 3 1 -0.000249568 0.000047523 0.000190389 4 6 -0.000405776 0.000032409 0.000940563 5 1 0.000109776 -0.000039642 0.000194930 6 1 -0.000249668 -0.000047612 0.000190519 7 6 -0.000124579 -0.001563944 -0.002019630 8 1 -0.000005626 -0.000570852 -0.000346487 9 1 -0.000041396 0.000176294 -0.000509549 10 6 0.000598325 -0.000069055 0.001199148 11 1 0.000119156 0.000100007 0.000351127 12 6 0.000598365 0.000069260 0.001199068 13 1 0.000119207 -0.000099997 0.000351123 14 6 -0.000125213 0.001564176 -0.002019770 15 1 -0.000005863 0.000570965 -0.000346553 16 1 -0.000041306 -0.000176372 -0.000509631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019770 RMS 0.000659226 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 = 0.041481303 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 = 4.97358 # 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 -1.227740 -0.760241 -0.100552 2 1 0 -2.048615 -1.138419 0.563072 3 1 0 -1.452179 -1.125580 -1.137807 4 6 0 -1.228100 0.759631 -0.100597 5 1 0 -2.049227 1.137460 0.562914 6 1 0 -1.452593 1.124806 -1.137898 7 6 0 0.089098 -1.372165 0.352083 8 1 0 0.175967 -1.277462 1.470023 9 1 0 0.101603 -2.465217 0.106541 10 6 0 1.238766 -0.669507 -0.275850 11 1 0 2.041094 -1.276580 -0.712591 12 6 0 1.238435 0.670145 -0.275811 13 1 0 2.040463 1.277641 -0.712514 14 6 0 0.088404 1.372191 0.352143 15 1 0 0.175277 1.277449 1.470079 16 1 0 0.100371 2.465266 0.106679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121273 0.000000 3 H 1.122382 1.802468 0.000000 4 C 1.519872 2.171703 2.163339 0.000000 5 H 2.171704 2.275879 2.893142 1.121272 0.000000 6 H 2.163342 2.893221 2.250386 1.122383 1.802469 7 C 1.520983 2.160780 2.157802 2.546465 3.303801 8 H 2.169013 2.406379 3.078101 2.930529 3.406785 9 H 2.171861 2.567537 2.399430 3.494375 4.220619 10 C 2.474391 3.424988 2.862194 2.856322 3.844418 11 H 3.365482 4.286271 3.522295 3.899785 4.917848 12 C 2.856351 3.844389 3.347696 2.474370 3.424992 13 H 3.899822 4.917827 4.260856 3.365454 4.286249 14 C 2.546456 3.303711 3.291232 1.520983 2.160785 15 H 2.930448 3.406579 3.901825 2.169016 2.406443 16 H 3.494384 4.220543 4.105281 2.171864 2.567487 6 7 8 9 10 6 H 0.000000 7 C 3.291157 0.000000 8 H 3.901840 1.125303 0.000000 9 H 4.105169 1.120361 1.809800 0.000000 10 C 3.347551 1.486528 2.132422 2.159615 0.000000 11 H 4.260679 2.225524 2.870976 2.417738 1.096818 12 C 2.862087 2.426161 2.823110 3.356944 1.339652 13 H 3.522179 3.458709 3.842963 4.294067 2.150530 14 C 2.157798 2.744356 2.877149 3.845282 2.426157 15 H 3.078118 2.877116 2.554911 3.983995 2.823104 16 H 2.399479 3.845286 3.984023 4.930483 3.356944 11 12 13 14 15 11 H 0.000000 12 C 2.150529 0.000000 13 H 2.554221 1.096818 0.000000 14 C 3.458705 1.486529 2.225526 0.000000 15 H 3.842966 2.132430 2.870998 1.125302 0.000000 16 H 4.294068 2.159618 2.417744 1.120361 1.809801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197973 4.6759092 2.6793969 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 145.5956199679 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.103346571799E-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=1.50D-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=4.76D-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=3.28D-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 -0.000255312 -0.000049109 0.000699693 2 1 0.000094536 0.000031850 0.000132342 3 1 -0.000173220 0.000040008 0.000161776 4 6 -0.000255555 0.000048977 0.000700110 5 1 0.000094602 -0.000031878 0.000132423 6 1 -0.000173292 -0.000040068 0.000161889 7 6 -0.000078196 -0.001181770 -0.001469091 8 1 -0.000010426 -0.000441302 -0.000338185 9 1 -0.000028484 0.000209971 -0.000363525 10 6 0.000391525 -0.000079448 0.000910276 11 1 0.000060025 0.000081309 0.000266575 12 6 0.000391454 0.000079529 0.000910147 13 1 0.000060063 -0.000081306 0.000266551 14 6 -0.000078733 0.001181895 -0.001469182 15 1 -0.000010611 0.000441365 -0.000338229 16 1 -0.000028376 -0.000210024 -0.000363573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469182 RMS 0.000489887 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 = 0.057138308 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 = 5.22304 # 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 -1.229883 -0.760038 -0.094813 2 1 0 -2.043493 -1.136601 0.579081 3 1 0 -1.470309 -1.123463 -1.129360 4 6 0 -1.230245 0.759426 -0.094855 5 1 0 -2.044104 1.135639 0.578934 6 1 0 -1.470731 1.122683 -1.129447 7 6 0 0.088196 -1.381062 0.339488 8 1 0 0.176605 -1.316135 1.459492 9 1 0 0.098750 -2.467932 0.066004 10 6 0 1.241955 -0.669286 -0.268542 11 1 0 2.054654 -1.273101 -0.691371 12 6 0 1.241624 0.669925 -0.268505 13 1 0 2.054023 1.274167 -0.691298 14 6 0 0.087499 1.381089 0.339547 15 1 0 0.175899 1.316125 1.459549 16 1 0 0.097517 2.467982 0.066139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121559 0.000000 3 H 1.122573 1.802078 0.000000 4 C 1.519463 2.170364 2.161736 0.000000 5 H 2.170364 2.272240 2.889818 1.121559 0.000000 6 H 2.161738 2.889895 2.246146 1.122573 1.802079 7 C 1.520402 2.158996 2.157037 2.551201 3.307238 8 H 2.168713 2.395034 3.074346 2.950114 3.423175 9 H 2.169799 2.573887 2.387140 3.493986 4.223818 10 C 2.479597 3.425057 2.881607 2.860622 3.843716 11 H 3.377469 4.292725 3.555220 3.908652 4.920927 12 C 2.860648 3.843687 3.363315 2.479577 3.425062 13 H 3.908685 4.920905 4.285025 3.377443 4.292706 14 C 2.551193 3.307153 3.295031 1.520401 2.159000 15 H 2.950037 3.422980 3.919699 2.168715 2.395093 16 H 3.493996 4.223749 4.097044 2.169801 2.573837 6 7 8 9 10 6 H 0.000000 7 C 3.294960 0.000000 8 H 3.919713 1.125363 0.000000 9 H 4.096937 1.120799 1.809559 0.000000 10 C 3.363179 1.485761 2.130607 2.157305 0.000000 11 H 4.284860 2.222899 2.855719 2.413877 1.097204 12 C 2.881507 2.430349 2.839836 3.356218 1.339211 13 H 3.555111 3.460814 3.854900 4.289511 2.148298 14 C 2.157034 2.762151 2.921854 3.858745 2.430345 15 H 3.074363 2.921823 2.632260 4.033238 2.839830 16 H 2.387186 3.858749 4.033265 4.935914 3.356218 11 12 13 14 15 11 H 0.000000 12 C 2.148297 0.000000 13 H 2.547267 1.097203 0.000000 14 C 3.460811 1.485761 2.222902 0.000000 15 H 3.854902 2.130614 2.855741 1.125362 0.000000 16 H 4.289511 2.157308 2.413881 1.120799 1.809561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064411 4.6750981 2.6617803 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 145.4946682416 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.106241781570E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=3.20D-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 -0.000143509 -0.000061631 0.000495962 2 1 0.000079937 0.000025266 0.000081754 3 1 -0.000111520 0.000033068 0.000135835 4 6 -0.000143696 0.000061591 0.000496229 5 1 0.000079996 -0.000025277 0.000081797 6 1 -0.000111564 -0.000033110 0.000135927 7 6 -0.000040521 -0.000854813 -0.001004783 8 1 -0.000014662 -0.000322354 -0.000329872 9 1 -0.000017874 0.000235201 -0.000235394 10 6 0.000235048 -0.000089502 0.000659163 11 1 0.000013435 0.000066767 0.000197266 12 6 0.000234949 0.000089529 0.000659036 13 1 0.000013468 -0.000066771 0.000197234 14 6 -0.000040935 0.000854883 -0.001004830 15 1 -0.000014796 0.000322390 -0.000329901 16 1 -0.000017755 -0.000235237 -0.000235424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004830 RMS 0.000349018 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 = 0.081915868 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47251 # 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 -1.231802 -0.759859 -0.089052 2 1 0 -2.038118 -1.134830 0.594863 3 1 0 -1.487968 -1.121322 -1.120722 4 6 0 -1.232166 0.759246 -0.089091 5 1 0 -2.038729 1.133866 0.594725 6 1 0 -1.488397 1.120537 -1.120805 7 6 0 0.087319 -1.389859 0.326887 8 1 0 0.177184 -1.355384 1.448180 9 1 0 0.096022 -2.469715 0.025249 10 6 0 1.244891 -0.669071 -0.261158 11 1 0 2.067463 -1.269697 -0.670210 12 6 0 1.244560 0.669710 -0.261122 13 1 0 2.066833 1.270767 -0.670140 14 6 0 0.086618 1.389886 0.326946 15 1 0 0.176461 1.355377 1.448238 16 1 0 0.094789 2.469766 0.025381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121824 0.000000 3 H 1.122773 1.801688 0.000000 4 C 1.519105 2.169073 2.160146 0.000000 5 H 2.169073 2.268696 2.886515 1.121824 0.000000 6 H 2.160149 2.886589 2.241859 1.122773 1.801690 7 C 1.519864 2.157391 2.156203 2.555920 3.310741 8 H 2.168634 2.384189 3.070305 2.970038 3.440207 9 H 2.167900 2.580878 2.374961 3.493328 4.226968 10 C 2.484326 3.424596 2.900328 2.864526 3.842562 11 H 3.388633 4.298185 3.586930 3.916869 4.923210 12 C 2.864550 3.842532 3.378375 2.484307 3.424603 13 H 3.916899 4.923186 4.308332 3.388609 4.298170 14 C 2.555912 3.310661 3.298670 1.519863 2.157395 15 H 2.969965 3.440020 3.937501 2.168636 2.384244 16 H 3.493339 4.226904 4.088348 2.167901 2.580830 6 7 8 9 10 6 H 0.000000 7 C 3.298603 0.000000 8 H 3.937515 1.125416 0.000000 9 H 4.088243 1.121227 1.809158 0.000000 10 C 3.378247 1.485027 2.129052 2.155052 0.000000 11 H 4.308178 2.220273 2.840435 2.410453 1.097588 12 C 2.900233 2.434499 2.856923 3.355166 1.338781 13 H 3.586827 3.462870 3.867134 4.284725 2.146119 14 C 2.156200 2.779745 2.966796 3.871386 2.434495 15 H 3.070323 2.966765 2.710762 4.081997 2.856917 16 H 2.375003 3.871391 4.082024 4.939481 3.355166 11 12 13 14 15 11 H 0.000000 12 C 2.146118 0.000000 13 H 2.540465 1.097588 0.000000 14 C 3.462867 1.485028 2.220275 0.000000 15 H 3.867135 2.129058 2.840457 1.125415 0.000000 16 H 4.284726 2.155054 2.410457 1.121227 1.809159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925479 4.6752150 2.6449206 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 145.3973025671 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.108215356234E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=4.67D-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 -0.000064271 -0.000071027 0.000322093 2 1 0.000067038 0.000020029 0.000040222 3 1 -0.000061941 0.000026849 0.000113664 4 6 -0.000064396 0.000071027 0.000322231 5 1 0.000067088 -0.000020027 0.000040234 6 1 -0.000061958 -0.000026877 0.000113733 7 6 -0.000010248 -0.000573996 -0.000614251 8 1 -0.000018290 -0.000213750 -0.000319720 9 1 -0.000009195 0.000252465 -0.000123602 10 6 0.000119927 -0.000098317 0.000441869 11 1 -0.000022819 0.000054880 0.000139693 12 6 0.000119842 0.000098317 0.000441790 13 1 -0.000022785 -0.000054891 0.000139668 14 6 -0.000010544 0.000574036 -0.000614267 15 1 -0.000018377 0.000213770 -0.000319737 16 1 -0.000009072 -0.000252486 -0.000123621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614267 RMS 0.000233947 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 = 0.124509306 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 = 5.72198 # 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 -1.233560 -0.759701 -0.083261 2 1 0 -2.032466 -1.133098 0.610548 3 1 0 -1.505338 -1.119197 -1.111841 4 6 0 -1.233925 0.759087 -0.083298 5 1 0 -2.033077 1.132134 0.610416 6 1 0 -1.505771 1.118406 -1.111922 7 6 0 0.086460 -1.398465 0.314237 8 1 0 0.177680 -1.394880 1.436000 9 1 0 0.093424 -2.470486 -0.015616 10 6 0 1.247648 -0.668861 -0.253694 11 1 0 2.079664 -1.266401 -0.648954 12 6 0 1.247316 0.669501 -0.253659 13 1 0 2.079034 1.267475 -0.648887 14 6 0 0.085755 1.398492 0.314296 15 1 0 0.176940 1.394874 1.436060 16 1 0 0.092192 2.470538 -0.015485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122073 0.000000 3 H 1.122977 1.801300 0.000000 4 C 1.518789 2.167823 2.158591 0.000000 5 H 2.167823 2.265232 2.883256 1.122072 0.000000 6 H 2.158594 2.883328 2.237603 1.122977 1.801301 7 C 1.519367 2.155938 2.155345 2.560563 3.314225 8 H 2.168687 2.373741 3.065949 2.990062 3.457576 9 H 2.166159 2.588454 2.362992 3.492360 4.229987 10 C 2.488713 3.423679 2.918587 2.868148 3.841018 11 H 3.399147 4.302758 3.617758 3.924594 4.924796 12 C 2.868170 3.840988 3.393084 2.488695 3.423687 13 H 3.924622 4.924770 4.331080 3.399125 4.302745 14 C 2.560555 3.314147 3.302151 1.519366 2.155941 15 H 2.989990 3.457395 3.955049 2.168689 2.373793 16 H 3.492372 4.229927 4.079252 2.166160 2.588406 6 7 8 9 10 6 H 0.000000 7 C 3.302085 0.000000 8 H 3.955062 1.125471 0.000000 9 H 4.079149 1.121642 1.808650 0.000000 10 C 3.392962 1.484326 2.127674 2.152850 0.000000 11 H 4.330933 2.217665 2.825080 2.407506 1.097968 12 C 2.918496 2.438560 2.874149 3.353751 1.338363 13 H 3.617658 3.464852 3.879437 4.279723 2.144010 14 C 2.155342 2.796957 3.011577 3.883026 2.438557 15 H 3.065968 3.011547 2.789754 4.129811 2.874141 16 H 2.363032 3.883032 4.129839 4.941024 3.353752 11 12 13 14 15 11 H 0.000000 12 C 2.144010 0.000000 13 H 2.533876 1.097968 0.000000 14 C 3.464849 1.484327 2.217668 0.000000 15 H 3.879436 2.127680 2.825102 1.125470 0.000000 16 H 4.279725 2.152853 2.407510 1.121641 1.808651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785509 4.6758945 2.6287755 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 145.3036722313 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.109402774679E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000007672 -0.000078120 0.000172347 2 1 0.000055801 0.000015940 0.000005143 3 1 -0.000021225 0.000021541 0.000094848 4 6 -0.000007740 0.000078137 0.000172367 5 1 0.000055831 -0.000015926 0.000005137 6 1 -0.000021223 -0.000021558 0.000094881 7 6 0.000014373 -0.000336993 -0.000283101 8 1 -0.000021165 -0.000116204 -0.000306525 9 1 -0.000002152 0.000262280 -0.000026423 10 6 0.000033976 -0.000106060 0.000252601 11 1 -0.000051848 0.000045464 0.000091105 12 6 0.000033909 0.000106048 0.000252579 13 1 -0.000051815 -0.000045486 0.000091092 14 6 0.000014188 0.000337008 -0.000283088 15 1 -0.000021211 0.000116213 -0.000306524 16 1 -0.000002025 -0.000262285 -0.000026439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337008 RMS 0.000145739 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 = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210164951 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 = 5.97146 # 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 -1.235205 -0.759561 -0.077432 2 1 0 -2.026506 -1.131395 0.626242 3 1 0 -1.522565 -1.117122 -1.102667 4 6 0 -1.235570 0.758946 -0.077472 5 1 0 -2.027121 1.130438 0.626100 6 1 0 -1.522990 1.116319 -1.102756 7 6 0 0.085614 -1.406810 0.301502 8 1 0 0.178078 -1.434356 1.422892 9 1 0 0.090958 -2.470188 -0.056514 10 6 0 1.250280 -0.668657 -0.246143 11 1 0 2.091357 -1.263235 -0.627484 12 6 0 1.249948 0.669298 -0.246108 13 1 0 2.090729 1.264316 -0.627417 14 6 0 0.084904 1.406837 0.301563 15 1 0 0.177316 1.434346 1.422957 16 1 0 0.089727 2.470242 -0.056377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122307 0.000000 3 H 1.123180 1.800912 0.000000 4 C 1.518508 2.166607 2.157087 0.000000 5 H 2.166606 2.261833 2.880058 1.122307 0.000000 6 H 2.157090 2.880135 2.233441 1.123180 1.800913 7 C 1.518909 2.154613 2.154495 2.565083 3.317626 8 H 2.168800 2.363605 3.061254 3.009995 3.475047 9 H 2.164576 2.596570 2.351315 3.491049 4.232815 10 C 2.492863 3.422354 2.936567 2.871577 3.839129 11 H 3.409144 4.306507 3.647956 3.931943 4.925749 12 C 2.871599 3.839094 3.407612 2.492845 3.422365 13 H 3.931971 4.925719 4.353504 3.409120 4.306497 14 C 2.565075 3.317543 3.305478 1.518908 2.154616 15 H 3.009919 3.474855 3.972199 2.168801 2.363659 16 H 3.491063 4.232754 4.069815 2.164577 2.596516 6 7 8 9 10 6 H 0.000000 7 C 3.305409 0.000000 8 H 3.972213 1.125533 0.000000 9 H 4.069703 1.122040 1.808087 0.000000 10 C 3.407485 1.483656 2.126404 2.150697 0.000000 11 H 4.353351 2.215093 2.809619 2.405064 1.098342 12 C 2.936471 2.442495 2.891337 3.351951 1.337956 13 H 3.647851 3.466741 3.891636 4.274520 2.141987 14 C 2.154492 2.813648 3.055887 3.893530 2.442491 15 H 3.061276 3.055854 2.868703 4.176323 2.891327 16 H 2.351356 3.893537 4.176354 4.940430 3.351952 11 12 13 14 15 11 H 0.000000 12 C 2.141986 0.000000 13 H 2.527551 1.098341 0.000000 14 C 3.466738 1.483656 2.215095 0.000000 15 H 3.891633 2.126410 2.809643 1.125532 0.000000 16 H 4.274522 2.150700 2.405068 1.122040 1.808088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768494 4.6647850 2.6133147 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 145.2138893902 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = -0.109916848477E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 0.000034045 -0.000083582 0.000042080 2 1 0.000045851 0.000012751 -0.000025261 3 1 0.000013111 0.000017165 0.000078614 4 6 0.000034025 0.000083537 0.000041987 5 1 0.000045803 -0.000012705 -0.000025238 6 1 0.000013110 -0.000017149 0.000078538 7 6 0.000034736 -0.000141034 0.000001413 8 1 -0.000023305 -0.000030020 -0.000290475 9 1 0.000003510 0.000265954 0.000058158 10 6 -0.000032361 -0.000112884 0.000086353 11 1 -0.000075578 0.000038147 0.000049152 12 6 -0.000032409 0.000112859 0.000086351 13 1 -0.000075557 -0.000038186 0.000049153 14 6 0.000034680 0.000141002 0.000001437 15 1 -0.000023305 0.000030020 -0.000290385 16 1 0.000003645 -0.000265876 0.000058125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290475 RMS 0.000098164 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 = 0.000000422 at pt 148 Maximum DWI gradient std dev = 0.447462942 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 = 6.22099 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000842 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 -1.497673 -0.684896 -0.254373 2 1 0 -2.015621 -1.245048 0.538548 3 1 0 -1.315469 -1.245010 -1.183130 4 6 0 -1.497993 0.684197 -0.254469 5 1 0 -2.016181 1.244283 0.538355 6 1 0 -1.315986 1.244315 -1.183262 7 6 0 0.374048 -1.418831 0.520369 8 1 0 0.049232 -1.043411 1.502980 9 1 0 0.250368 -2.500913 0.376529 10 6 0 1.227039 -0.703381 -0.280669 11 1 0 1.810698 -1.219472 -1.060167 12 6 0 1.226659 0.703999 -0.280628 13 1 0 1.810144 1.220437 -1.060018 14 6 0 0.373284 1.418974 0.520411 15 1 0 0.048396 1.043010 1.502817 16 1 0 0.249189 2.501053 0.376941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100347 0.000000 3 H 1.099780 1.858598 0.000000 4 C 1.369094 2.149140 2.148852 0.000000 5 H 2.149185 2.489331 3.106619 1.100356 0.000000 6 H 2.148883 3.106614 2.489325 1.099779 1.858558 7 C 2.154583 2.396049 2.405534 2.920213 3.578504 8 H 2.368488 2.287882 3.019642 2.909839 3.229547 9 H 2.598385 2.595795 2.541983 3.687798 4.380630 10 C 2.724901 3.388121 2.751752 3.058081 3.870745 11 H 3.446795 4.146958 3.128689 3.901352 4.823936 12 C 3.058055 3.870686 3.327996 2.724849 3.388015 13 H 3.901412 4.823952 3.982843 3.446772 4.146821 14 C 2.920110 3.578297 3.584794 2.154533 2.395909 15 H 2.909245 3.228807 3.782787 2.368147 2.287613 16 H 3.687866 4.380497 4.349133 2.598517 2.595655 6 7 8 9 10 6 H 0.000000 7 C 3.584818 0.000000 8 H 3.783306 1.100895 0.000000 9 H 4.348925 1.098585 1.853013 0.000000 10 C 3.327937 1.371541 2.164314 2.148702 0.000000 11 H 3.982656 2.145181 3.115042 2.478068 1.102101 12 C 2.751678 2.423830 2.760622 3.414157 1.407380 13 H 3.128650 3.394957 3.846398 4.283109 2.156031 14 C 2.405543 2.837805 2.670916 3.924453 2.423843 15 H 3.019451 2.670565 2.086422 3.724072 2.760417 16 H 2.542321 3.924494 3.724402 5.001966 3.414240 11 12 13 14 15 11 H 0.000000 12 C 2.156044 0.000000 13 H 2.439909 1.102094 0.000000 14 C 3.394964 1.371532 2.145167 0.000000 15 H 3.846222 2.164233 3.115021 1.100919 0.000000 16 H 4.283211 2.148778 2.478187 1.098580 1.853052 16 16 H 0.000000 Symmetry turned 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 3.8231223 2.4375677 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 142.0963575690 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.001258 -0.000002 -0.003344 Rot= 0.999997 -0.000003 0.002374 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) = 0.110704991537 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=8.73D-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=9.61D-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 -0.010517883 0.002842843 -0.004192734 2 1 0.000644116 -0.000039703 0.000064425 3 1 0.000559525 -0.000023320 0.000422363 4 6 -0.010519049 -0.002835772 -0.004192934 5 1 0.000639856 0.000031445 0.000062016 6 1 0.000559191 0.000018973 0.000418398 7 6 0.010457715 -0.003567513 0.003647819 8 1 -0.000622242 0.000086419 -0.000732531 9 1 0.000348481 -0.000175625 0.000215293 10 6 -0.000560413 -0.002686401 0.000883425 11 1 -0.000320252 0.000174798 -0.000312266 12 6 -0.000538989 0.002695787 0.000878940 13 1 -0.000316982 -0.000172105 -0.000315886 14 6 0.010449501 0.003547659 0.003677034 15 1 -0.000609105 -0.000067328 -0.000729786 16 1 0.000346529 0.000169843 0.000206424 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519049 RMS 0.003429049 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 = 0.000018043 at pt 1 Maximum DWI gradient std dev = 0.029301762 at pt 21 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # 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 -1.513810 -0.679600 -0.260774 2 1 0 -2.006534 -1.247813 0.542033 3 1 0 -1.305260 -1.247550 -1.178890 4 6 0 -1.514128 0.678899 -0.260871 5 1 0 -2.007157 1.246999 0.541829 6 1 0 -1.305789 1.246822 -1.179051 7 6 0 0.390464 -1.424265 0.525422 8 1 0 0.036908 -1.040525 1.494399 9 1 0 0.257604 -2.504813 0.380665 10 6 0 1.225983 -0.707713 -0.279089 11 1 0 1.805622 -1.216815 -1.066322 12 6 0 1.225622 0.708340 -0.279045 13 1 0 1.805070 1.217795 -1.066190 14 6 0 0.389698 1.424396 0.525487 15 1 0 0.036226 1.040312 1.494357 16 1 0 0.256371 2.504912 0.380931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100064 0.000000 3 H 1.099544 1.858322 0.000000 4 C 1.358500 2.144607 2.144200 0.000000 5 H 2.144609 2.494813 3.110677 1.100064 0.000000 6 H 2.144203 3.110688 2.494373 1.099543 1.858317 7 C 2.190637 2.403541 2.410681 2.944321 3.589499 8 H 2.369731 2.263984 2.998457 2.905702 3.212220 9 H 2.623120 2.594689 2.540760 3.699545 4.385341 10 C 2.739998 3.378626 2.740119 3.071031 3.866264 11 H 3.457765 4.137668 3.113070 3.906818 4.815996 12 C 3.071026 3.866204 3.322738 2.739969 3.378586 13 H 3.906887 4.816007 3.970488 3.457748 4.137589 14 C 2.944206 3.589276 3.594034 2.190588 2.403466 15 H 2.905373 3.211745 3.765653 2.369608 2.263944 16 H 3.699519 4.385161 4.353470 2.623147 2.594569 6 7 8 9 10 6 H 0.000000 7 C 3.594051 0.000000 8 H 3.765916 1.100534 0.000000 9 H 4.353353 1.098267 1.852903 0.000000 10 C 3.322650 1.363370 2.161000 2.145368 0.000000 11 H 3.970277 2.139943 3.117165 2.479732 1.102226 12 C 2.740075 2.427481 2.759833 3.420034 1.416053 13 H 3.113040 3.393349 3.844869 4.283205 2.159270 14 C 2.410738 2.848661 2.671907 3.934095 2.427468 15 H 2.998459 2.671790 2.080838 3.722530 2.759750 16 H 2.540999 3.934118 3.722647 5.009725 3.420048 11 12 13 14 15 11 H 0.000000 12 C 2.159265 0.000000 13 H 2.434610 1.102225 0.000000 14 C 3.393331 1.363370 2.139953 0.000000 15 H 3.844797 2.160978 3.117163 1.100532 0.000000 16 H 4.283220 2.145387 2.479778 1.098266 1.852898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3434726 3.7830500 2.4180997 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 141.9501109097 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000372 0.000002 -0.000122 Rot= 1.000000 0.000002 -0.000034 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) = 0.108375729075 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 -0.016616438 0.003983492 -0.006608182 2 1 0.000735950 -0.000119847 0.000125535 3 1 0.000731730 -0.000093371 0.000483016 4 6 -0.016614622 -0.003993140 -0.006608760 5 1 0.000734870 0.000120489 0.000126122 6 1 0.000731114 0.000093596 0.000482413 7 6 0.016273949 -0.005882984 0.005805899 8 1 -0.000876251 0.000108115 -0.000910792 9 1 0.000744112 -0.000370037 0.000421515 10 6 -0.000567524 -0.003600469 0.001170650 11 1 -0.000427496 0.000255593 -0.000492562 12 6 -0.000564708 0.003600866 0.001175201 13 1 -0.000427963 -0.000255505 -0.000492744 14 6 0.016275248 0.005889887 0.005809972 15 1 -0.000873800 -0.000105984 -0.000904698 16 1 0.000741828 0.000369301 0.000417415 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616438 RMS 0.005353600 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 = 0.000017159 at pt 19 Maximum DWI gradient std dev = 0.020576370 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 = 0.24934 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 -1.530419 -0.675484 -0.267343 2 1 0 -1.999894 -1.250183 0.544389 3 1 0 -1.297157 -1.249728 -1.175285 4 6 0 -1.530736 0.674774 -0.267440 5 1 0 -2.000520 1.249373 0.544186 6 1 0 -1.297694 1.249001 -1.175449 7 6 0 0.406769 -1.430191 0.531012 8 1 0 0.026547 -1.038858 1.486401 9 1 0 0.267796 -2.509680 0.386120 10 6 0 1.225437 -0.711300 -0.277903 11 1 0 1.801152 -1.214058 -1.072257 12 6 0 1.225077 0.711927 -0.277855 13 1 0 1.800595 1.215038 -1.072128 14 6 0 0.406003 1.430329 0.531083 15 1 0 0.025894 1.038669 1.486385 16 1 0 0.266541 2.509775 0.386353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099815 0.000000 3 H 1.099330 1.857719 0.000000 4 C 1.350259 2.141177 2.140666 0.000000 5 H 2.141179 2.499556 3.113969 1.099817 0.000000 6 H 2.140668 3.113976 2.498729 1.099329 1.857716 7 C 2.227028 2.413423 2.418136 2.970241 3.602121 8 H 2.373142 2.244663 2.980140 2.904759 3.198870 9 H 2.650446 2.598807 2.544512 3.715186 4.393258 10 C 2.756109 3.371842 2.731058 3.085093 3.863530 11 H 3.469484 4.130715 3.100227 3.913681 4.809791 12 C 3.085090 3.863470 3.318905 2.756083 3.371806 13 H 3.913746 4.809798 3.960023 3.469463 4.130632 14 C 2.970129 3.601898 3.604879 2.226984 2.413352 15 H 2.904478 3.198440 3.751227 2.373060 2.244657 16 H 3.715140 4.393062 4.360932 2.650449 2.598671 6 7 8 9 10 6 H 0.000000 7 C 3.604896 0.000000 8 H 3.751448 1.100218 0.000000 9 H 4.360841 1.098000 1.852603 0.000000 10 C 3.318819 1.356968 2.158100 2.142935 0.000000 11 H 3.959818 2.135764 3.118758 2.481266 1.102367 12 C 2.731025 2.431576 2.759406 3.425785 1.423227 13 H 3.100198 3.392646 3.843613 4.283630 2.161569 14 C 2.418205 2.860521 2.674604 3.945097 2.431564 15 H 2.980181 2.674523 2.077527 3.722886 2.759348 16 H 2.544721 3.945114 3.722969 5.019456 3.425791 11 12 13 14 15 11 H 0.000000 12 C 2.161563 0.000000 13 H 2.429096 1.102366 0.000000 14 C 3.392628 1.356969 2.135772 0.000000 15 H 3.843562 2.158088 3.118759 1.100220 0.000000 16 H 4.283633 2.142947 2.481297 1.097998 1.852602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3217811 3.7394596 2.3967060 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 141.7683927605 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000411 0.000001 -0.000107 Rot= 1.000000 0.000000 -0.000038 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) = 0.105390143306 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=8.75D-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 -0.019252914 0.003389668 -0.007616608 2 1 0.000527705 -0.000134246 0.000059768 3 1 0.000607667 -0.000101779 0.000421198 4 6 -0.019251645 -0.003400118 -0.007616824 5 1 0.000527638 0.000134408 0.000059825 6 1 0.000607078 0.000101908 0.000420916 7 6 0.018316622 -0.007108218 0.006974516 8 1 -0.000798202 0.000019492 -0.000885991 9 1 0.001161725 -0.000526851 0.000613921 10 6 -0.000157675 -0.003357914 0.000960923 11 1 -0.000405403 0.000283580 -0.000531654 12 6 -0.000156703 0.003357438 0.000964651 13 1 -0.000405680 -0.000283645 -0.000531821 14 6 0.018315937 0.007117047 0.006979631 15 1 -0.000796087 -0.000017579 -0.000883800 16 1 0.001159938 0.000526809 0.000611350 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252914 RMS 0.006096359 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 = 0.000012542 at pt 45 Maximum DWI gradient std dev = 0.012453875 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 -1.547388 -0.672505 -0.274016 2 1 0 -1.996391 -1.252201 0.545376 3 1 0 -1.291671 -1.251528 -1.172584 4 6 0 -1.547703 0.671785 -0.274113 5 1 0 -1.997016 1.251392 0.545175 6 1 0 -1.292214 1.250803 -1.172750 7 6 0 0.422876 -1.436486 0.537009 8 1 0 0.018565 -1.038586 1.479373 9 1 0 0.281598 -2.515589 0.393122 10 6 0 1.225363 -0.714166 -0.277074 11 1 0 1.797479 -1.211288 -1.077772 12 6 0 1.225004 0.714793 -0.277024 13 1 0 1.796920 1.212267 -1.077645 14 6 0 0.422109 1.436632 0.537084 15 1 0 0.017931 1.038413 1.479371 16 1 0 0.280327 2.515687 0.393334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099570 0.000000 3 H 1.099128 1.856884 0.000000 4 C 1.344290 2.138833 2.138209 0.000000 5 H 2.138835 2.503592 3.116539 1.099572 0.000000 6 H 2.138211 3.116544 2.502331 1.099128 1.856881 7 C 2.263486 2.426290 2.428289 2.997650 3.616715 8 H 2.379201 2.231149 2.965626 2.907452 3.190500 9 H 2.680900 2.609323 2.554303 3.735091 4.405150 10 C 2.773065 3.368323 2.725097 3.100124 3.863060 11 H 3.482017 4.126710 3.090867 3.921999 4.805927 12 C 3.100122 3.863002 3.316941 2.773042 3.368287 13 H 3.922062 4.805934 3.952049 3.481994 4.126623 14 C 2.997542 3.616494 3.617487 2.263447 2.426220 15 H 2.907203 3.190102 3.740555 2.379145 2.231164 16 H 3.735031 4.404944 4.372092 2.680886 2.609173 6 7 8 9 10 6 H 0.000000 7 C 3.617503 0.000000 8 H 3.740748 1.099928 0.000000 9 H 4.372019 1.097783 1.852206 0.000000 10 C 3.316856 1.352206 2.155624 2.141257 0.000000 11 H 3.951850 2.132549 3.119832 2.482464 1.102526 12 C 2.725072 2.435992 2.759485 3.431396 1.428959 13 H 3.090838 3.392785 3.842814 4.284421 2.163038 14 C 2.428367 2.873118 2.679078 3.957338 2.435981 15 H 2.965693 2.679021 2.076999 3.725640 2.759443 16 H 2.554493 3.957351 3.725701 5.031276 3.431398 11 12 13 14 15 11 H 0.000000 12 C 2.163033 0.000000 13 H 2.423554 1.102525 0.000000 14 C 3.392769 1.352207 2.132555 0.000000 15 H 3.842776 2.155616 3.119833 1.099929 0.000000 16 H 4.284419 2.141264 2.482486 1.097782 1.852206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976162 3.6926723 2.3735888 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 141.5507006094 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000453 0.000000 -0.000080 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) = 0.102237085513 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=1.23D-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=5.37D-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 -0.019523014 0.002369514 -0.007675962 2 1 0.000191840 -0.000120516 -0.000050058 3 1 0.000343821 -0.000083669 0.000299573 4 6 -0.019522134 -0.002380080 -0.007676263 5 1 0.000192081 0.000120588 -0.000049922 6 1 0.000343305 0.000083737 0.000299342 7 6 0.018080820 -0.007362462 0.007236026 8 1 -0.000572275 -0.000107471 -0.000743308 9 1 0.001519955 -0.000624461 0.000761365 10 6 0.000278761 -0.002663151 0.000655569 11 1 -0.000319524 0.000277073 -0.000486252 12 6 0.000278826 0.002662572 0.000658459 13 1 -0.000319740 -0.000277188 -0.000486394 14 6 0.018079708 0.007371993 0.007240004 15 1 -0.000571017 0.000108660 -0.000741900 16 1 0.001518588 0.000624862 0.000759721 ------------------------------------------------------------------- Cartesian Forces: Max 0.019523014 RMS 0.006095440 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= -0.0027910237 Current lowest Hessian eigenvalue = 0.0001581571 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007662 at pt 34 Maximum DWI gradient std dev = 0.009336943 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 -1.564547 -0.670426 -0.280713 2 1 0 -1.996279 -1.253882 0.544956 3 1 0 -1.289065 -1.252970 -1.170901 4 6 0 -1.564862 0.669698 -0.280811 5 1 0 -1.996901 1.253073 0.544756 6 1 0 -1.289614 1.252244 -1.171069 7 6 0 0.438717 -1.442943 0.543217 8 1 0 0.013021 -1.039762 1.473529 9 1 0 0.299224 -2.522425 0.401671 10 6 0 1.225672 -0.716407 -0.276507 11 1 0 1.794703 -1.208558 -1.082701 12 6 0 1.225312 0.717033 -0.276455 13 1 0 1.794142 1.209536 -1.082575 14 6 0 0.437949 1.443098 0.543296 15 1 0 0.012398 1.039600 1.473538 16 1 0 0.297940 2.522528 0.401869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099337 0.000000 3 H 1.098946 1.855887 0.000000 4 C 1.340124 2.137328 2.136581 0.000000 5 H 2.137329 2.506955 3.118455 1.099338 0.000000 6 H 2.136582 3.118459 2.505215 1.098946 1.855885 7 C 2.299720 2.442326 2.441214 3.025988 3.633283 8 H 2.387990 2.223822 2.955317 2.913704 3.187397 9 H 2.714626 2.626608 2.570440 3.759022 4.421205 10 C 2.790601 3.368182 2.722452 3.115828 3.865010 11 H 3.495331 4.125878 3.085350 3.931609 4.804634 12 C 3.115827 3.864954 3.317083 2.790579 3.368143 13 H 3.931670 4.804641 3.946886 3.495305 4.125786 14 C 3.025882 3.633066 3.631781 2.299685 2.442255 15 H 2.913476 3.187022 3.733998 2.387952 2.223846 16 H 3.758954 4.420994 4.387092 2.714602 2.626448 6 7 8 9 10 6 H 0.000000 7 C 3.631796 0.000000 8 H 3.734173 1.099660 0.000000 9 H 4.387032 1.097623 1.851778 0.000000 10 C 3.317001 1.348740 2.153534 2.140078 0.000000 11 H 3.946692 2.130081 3.120448 2.483157 1.102705 12 C 2.722433 2.440510 2.760149 3.436798 1.433440 13 H 3.085321 3.393527 3.842578 4.285476 2.163830 14 C 2.441300 2.886041 2.685236 3.970475 2.440501 15 H 2.955401 2.685194 2.079362 3.730843 2.760118 16 H 2.570619 3.970486 3.730891 5.044954 3.436798 11 12 13 14 15 11 H 0.000000 12 C 2.163825 0.000000 13 H 2.418095 1.102704 0.000000 14 C 3.393512 1.348741 2.130086 0.000000 15 H 3.842550 2.153529 3.120449 1.099661 0.000000 16 H 4.285470 2.140083 2.483172 1.097622 1.851778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2719954 3.6435019 2.3492247 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 141.3028979891 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000489 0.000000 -0.000043 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) = 0.991918898443E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=2.37D-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 -0.018421146 0.001494473 -0.007181079 2 1 -0.000138283 -0.000097548 -0.000152725 3 1 0.000063491 -0.000059309 0.000168795 4 6 -0.018420475 -0.001504358 -0.007181310 5 1 -0.000137934 0.000097466 -0.000152584 6 1 0.000063063 0.000059267 0.000168593 7 6 0.016683629 -0.006952245 0.006858115 8 1 -0.000330488 -0.000222722 -0.000564674 9 1 0.001768399 -0.000654999 0.000847377 10 6 0.000588094 -0.001938773 0.000420190 11 1 -0.000212950 0.000250928 -0.000398323 12 6 0.000587806 0.001938339 0.000422265 13 1 -0.000213119 -0.000251039 -0.000398454 14 6 0.016682266 0.006961296 0.006861219 15 1 -0.000329732 0.000223538 -0.000563751 16 1 0.001767378 0.000655687 0.000846347 ------------------------------------------------------------------- Cartesian Forces: Max 0.018421146 RMS 0.005687346 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 = 0.000004245 at pt 34 Maximum DWI gradient std dev = 0.007202275 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 = 0.24935 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 -1.581761 -0.668994 -0.287360 2 1 0 -1.999484 -1.255255 0.543228 3 1 0 -1.289320 -1.254091 -1.170238 4 6 0 -1.582074 0.668257 -0.287458 5 1 0 -2.000102 1.254444 0.543030 6 1 0 -1.289874 1.253364 -1.170408 7 6 0 0.454257 -1.449377 0.549459 8 1 0 0.009678 -1.042306 1.468888 9 1 0 0.320554 -2.529964 0.411614 10 6 0 1.226277 -0.718137 -0.276107 11 1 0 1.792904 -1.205919 -1.086903 12 6 0 1.225917 0.718762 -0.276053 13 1 0 1.792340 1.206896 -1.086779 14 6 0 0.453488 1.449540 0.549540 15 1 0 0.009062 1.042152 1.468904 16 1 0 0.319260 2.530075 0.411803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099123 0.000000 3 H 1.098787 1.854805 0.000000 4 C 1.337251 2.136391 2.135516 0.000000 5 H 2.136392 2.509698 3.119815 1.099124 0.000000 6 H 2.135517 3.119817 2.507455 1.098787 1.854803 7 C 2.335515 2.461416 2.456737 3.054742 3.651653 8 H 2.399259 2.222369 2.949108 2.923089 3.189277 9 H 2.751468 2.650431 2.592644 3.786464 4.441223 10 C 2.808490 3.371252 2.723040 3.131941 3.869313 11 H 3.509404 4.128192 3.083726 3.942350 4.805930 12 C 3.131940 3.869260 3.319358 2.808469 3.371209 13 H 3.942409 4.805938 3.944623 3.509376 4.128094 14 C 3.054640 3.651441 3.647552 2.335483 2.461343 15 H 2.922876 3.188920 3.731434 2.399233 2.222398 16 H 3.786391 4.441010 4.405712 2.751437 2.650264 6 7 8 9 10 6 H 0.000000 7 C 3.647566 0.000000 8 H 3.731597 1.099413 0.000000 9 H 4.405660 1.097519 1.851378 0.000000 10 C 3.319278 1.346211 2.151791 2.139161 0.000000 11 H 3.944434 2.128127 3.120694 2.483236 1.102900 12 C 2.723026 2.444944 2.761416 3.441917 1.436899 13 H 3.083698 3.394631 3.842945 4.286660 2.164109 14 C 2.456830 2.898916 2.692854 3.984112 2.444937 15 H 2.949205 2.692823 2.084458 3.738302 2.761393 16 H 2.592815 3.984120 3.738339 5.060040 3.441915 11 12 13 14 15 11 H 0.000000 12 C 2.164105 0.000000 13 H 2.412815 1.102899 0.000000 14 C 3.394619 1.346211 2.128130 0.000000 15 H 3.842924 2.151788 3.120695 1.099414 0.000000 16 H 4.286653 2.139165 2.483247 1.097518 1.851379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459312 3.5927832 2.3240844 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 141.0325143665 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.963897770465E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.016654963 0.000903178 -0.006414356 2 1 -0.000392569 -0.000074344 -0.000223129 3 1 -0.000164661 -0.000038050 0.000058538 4 6 -0.016654344 -0.000912045 -0.006414453 5 1 -0.000392202 0.000074138 -0.000222997 6 1 -0.000164997 0.000037911 0.000058365 7 6 0.014811766 -0.006183039 0.006127044 8 1 -0.000139959 -0.000302492 -0.000403225 9 1 0.001887280 -0.000625036 0.000870376 10 6 0.000763047 -0.001346068 0.000281071 11 1 -0.000109119 0.000216089 -0.000298064 12 6 0.000762618 0.001345832 0.000282447 13 1 -0.000109255 -0.000216172 -0.000298185 14 6 0.014810345 0.006191135 0.006129407 15 1 -0.000139526 0.000303075 -0.000402597 16 1 0.001886539 0.000625887 0.000869757 ------------------------------------------------------------------- Cartesian Forces: Max 0.016654963 RMS 0.005092446 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 = 0.000002104 at pt 34 Maximum DWI gradient std dev = 0.005665074 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 -1.598948 -0.667994 -0.293900 2 1 0 -2.005674 -1.256352 0.540403 3 1 0 -1.292180 -1.254944 -1.170496 4 6 0 -1.599261 0.667248 -0.293998 5 1 0 -2.006288 1.255538 0.540207 6 1 0 -1.292737 1.254214 -1.170668 7 6 0 0.469491 -1.455648 0.555602 8 1 0 0.008095 -1.046029 1.465291 9 1 0 0.345165 -2.537916 0.422683 10 6 0 1.227122 -0.719466 -0.275797 11 1 0 1.792138 -1.203404 -1.090289 12 6 0 1.226762 0.720091 -0.275741 13 1 0 1.791573 1.204380 -1.090166 14 6 0 0.468720 1.455819 0.555686 15 1 0 0.007484 1.045882 1.465313 16 1 0 0.343863 2.538038 0.422865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098932 0.000000 3 H 1.098653 1.853713 0.000000 4 C 1.335242 2.135797 2.134800 0.000000 5 H 2.135799 2.511890 3.120733 1.098933 0.000000 6 H 2.134800 3.120735 2.509158 1.098652 1.853712 7 C 2.370758 2.483222 2.474507 3.083544 3.671546 8 H 2.412520 2.225965 2.946479 2.934963 3.195423 9 H 2.790999 2.680058 2.620141 3.816740 4.464688 10 C 2.826597 3.377188 2.726556 3.148293 3.875751 11 H 3.524254 4.133442 3.085791 3.954113 4.809673 12 C 3.148293 3.875701 3.323615 2.826576 3.377141 13 H 3.954170 4.809683 3.945156 3.524224 4.133338 14 C 3.083445 3.671339 3.664520 2.370729 2.483147 15 H 2.934762 3.195081 3.732347 2.412503 2.225996 16 H 3.816662 4.464475 4.427432 2.790964 2.679885 6 7 8 9 10 6 H 0.000000 7 C 3.664534 0.000000 8 H 3.732501 1.099185 0.000000 9 H 4.427386 1.097465 1.851048 0.000000 10 C 3.323537 1.344319 2.150362 2.138337 0.000000 11 H 3.944972 2.126495 3.120668 2.482688 1.103103 12 C 2.726547 2.449169 2.763245 3.446682 1.439557 13 H 3.085764 3.395910 3.843891 4.287842 2.164020 14 C 2.474606 2.911467 2.701629 3.997859 2.449163 15 H 2.946587 2.701606 2.091910 3.747628 2.763229 16 H 2.620308 3.997866 3.747656 5.075955 3.446681 11 12 13 14 15 11 H 0.000000 12 C 2.164017 0.000000 13 H 2.407783 1.103103 0.000000 14 C 3.395900 1.344319 2.126498 0.000000 15 H 3.843876 2.150360 3.120669 1.099186 0.000000 16 H 4.287835 2.138339 2.482695 1.097465 1.851049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202495 3.5412015 2.2985442 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 140.7468548632 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.938857616262E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.014672320 0.000545560 -0.005557026 2 1 -0.000552279 -0.000054003 -0.000257068 3 1 -0.000317791 -0.000022445 -0.000019771 4 6 -0.014671676 -0.000553319 -0.005556993 5 1 -0.000551935 0.000053718 -0.000256949 6 1 -0.000318041 0.000022242 -0.000019913 7 6 0.012844075 -0.005285947 0.005266673 8 1 -0.000017045 -0.000342434 -0.000281949 9 1 0.001883197 -0.000550440 0.000839968 10 6 0.000852179 -0.000909439 0.000211965 11 1 -0.000019271 0.000179924 -0.000204078 12 6 0.000851706 0.000909398 0.000212790 13 1 -0.000019383 -0.000179970 -0.000204191 14 6 0.012842721 0.005292947 0.005268436 15 1 -0.000016812 0.000342859 -0.000281513 16 1 0.001882676 0.000551349 0.000839620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014672320 RMS 0.004444226 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 = 0.000000822 at pt 34 Maximum DWI gradient std dev = 0.004649576 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 -1.616095 -0.667271 -0.300297 2 1 0 -2.014403 -1.257206 0.536733 3 1 0 -1.297263 -1.255585 -1.171518 4 6 0 -1.616407 0.666516 -0.300394 5 1 0 -2.015012 1.256389 0.536539 6 1 0 -1.297824 1.254852 -1.171691 7 6 0 0.484439 -1.461670 0.561571 8 1 0 0.007775 -1.050685 1.462478 9 1 0 0.372417 -2.545976 0.434549 10 6 0 1.228195 -0.720486 -0.275523 11 1 0 1.792449 -1.201028 -1.092831 12 6 0 1.227833 0.721111 -0.275467 13 1 0 1.791882 1.202004 -1.092710 14 6 0 0.483666 1.461850 0.561657 15 1 0 0.007168 1.050543 1.462505 16 1 0 0.371107 2.546110 0.434728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098768 0.000000 3 H 1.098542 1.852678 0.000000 4 C 1.333787 2.135390 2.134287 0.000000 5 H 2.135391 2.513595 3.121320 1.098769 0.000000 6 H 2.134288 3.121320 2.510438 1.098542 1.852677 7 C 2.405437 2.507316 2.494099 3.112188 3.692658 8 H 2.427208 2.233576 2.946701 2.948638 3.204937 9 H 2.832615 2.714457 2.651865 3.849112 4.490901 10 C 2.844896 3.385598 2.732595 3.164831 3.884053 11 H 3.539940 4.141347 3.091195 3.966860 4.815652 12 C 3.164831 3.884007 3.329617 2.844874 3.385546 13 H 3.966916 4.815663 3.948262 3.539908 4.141238 14 C 3.112092 3.692457 3.682398 2.405410 2.507237 15 H 2.948447 3.204608 3.736020 2.427197 2.233606 16 H 3.849033 4.490689 4.451559 2.832578 2.714280 6 7 8 9 10 6 H 0.000000 7 C 3.682412 0.000000 8 H 3.736167 1.098977 0.000000 9 H 4.451517 1.097453 1.850810 0.000000 10 C 3.329542 1.342852 2.149210 2.137515 0.000000 11 H 3.948082 2.125058 3.120460 2.481585 1.103311 12 C 2.732589 2.453121 2.765548 3.451046 1.441598 13 H 3.091167 3.397236 3.845339 4.288910 2.163679 14 C 2.494203 2.923520 2.711232 4.011383 2.453117 15 H 2.946818 2.711215 2.101228 3.758331 2.765537 16 H 2.652030 4.011388 3.758353 5.092086 3.451044 11 12 13 14 15 11 H 0.000000 12 C 2.163676 0.000000 13 H 2.403032 1.103311 0.000000 14 C 3.397228 1.342853 2.125060 0.000000 15 H 3.845328 2.149208 3.120460 1.098978 0.000000 16 H 4.288903 2.137516 2.481590 1.097452 1.850810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955322 3.4892045 2.2728462 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 140.4517987028 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.916916991705E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.012726322 0.000338011 -0.004713824 2 1 -0.000629213 -0.000037255 -0.000261572 3 1 -0.000401220 -0.000011945 -0.000066806 4 6 -0.012725640 -0.000344703 -0.004713694 5 1 -0.000628906 0.000036932 -0.000261467 6 1 -0.000401396 0.000011710 -0.000066917 7 6 0.010969775 -0.004399289 0.004413083 8 1 0.000049962 -0.000348818 -0.000201756 9 1 0.001779664 -0.000450722 0.000771084 10 6 0.000905819 -0.000605553 0.000184518 11 1 0.000052134 0.000146722 -0.000125659 12 6 0.000905355 0.000605688 0.000184937 13 1 0.000052041 -0.000146731 -0.000125765 14 6 0.010968561 0.004405218 0.004414382 15 1 0.000050077 0.000349128 -0.000201448 16 1 0.001779310 0.000451608 0.000770904 ------------------------------------------------------------------- Cartesian Forces: Max 0.012726322 RMS 0.003816040 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 = 0.004178596 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 -1.633243 -0.666725 -0.306531 2 1 0 -2.025242 -1.257848 0.532457 3 1 0 -1.304174 -1.256066 -1.173127 4 6 0 -1.633554 0.665960 -0.306629 5 1 0 -2.025846 1.257024 0.532264 6 1 0 -1.304738 1.255329 -1.173301 7 6 0 0.499134 -1.467394 0.567323 8 1 0 0.008300 -1.056016 1.460176 9 1 0 0.401548 -2.553858 0.446867 10 6 0 1.229530 -0.721273 -0.275244 11 1 0 1.793856 -1.198791 -1.094553 12 6 0 1.229168 0.721899 -0.275187 13 1 0 1.793288 1.199767 -1.094434 14 6 0 0.498360 1.467582 0.567410 15 1 0 0.007694 1.055879 1.460206 16 1 0 0.400233 2.554006 0.447044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098631 0.000000 3 H 1.098452 1.851745 0.000000 4 C 1.332686 2.135069 2.133892 0.000000 5 H 2.135071 2.514872 3.121665 1.098631 0.000000 6 H 2.133893 3.121665 2.511395 1.098452 1.851743 7 C 2.439616 2.533299 2.515104 3.140598 3.714729 8 H 2.442840 2.244257 2.949049 2.963526 3.216975 9 H 2.875631 2.752504 2.686657 3.882863 4.519110 10 C 2.863464 3.396150 2.740776 3.181612 3.893996 11 H 3.556555 4.151645 3.099555 3.980611 4.823659 12 C 3.181612 3.893953 3.337134 2.863441 3.396094 13 H 3.980666 4.823672 3.953679 3.556520 4.151531 14 C 3.140505 3.714533 3.700926 2.439590 2.533217 15 H 2.963343 3.216657 3.741728 2.442834 2.244286 16 H 3.882784 4.518900 4.477344 2.875592 2.752324 6 7 8 9 10 6 H 0.000000 7 C 3.700939 0.000000 8 H 3.741869 1.098789 0.000000 9 H 4.477305 1.097468 1.850667 0.000000 10 C 3.337061 1.341675 2.148287 2.136671 0.000000 11 H 3.953503 2.123743 3.120134 2.480061 1.103519 12 C 2.740773 2.456782 2.768210 3.454982 1.443172 13 H 3.099527 3.398532 3.847177 4.289784 2.163167 14 C 2.515212 2.934976 2.721348 4.024410 2.456779 15 H 2.949173 2.721335 2.111896 3.769905 2.768202 16 H 2.686821 4.024414 3.769922 5.107864 3.454980 11 12 13 14 15 11 H 0.000000 12 C 2.163165 0.000000 13 H 2.398558 1.103519 0.000000 14 C 3.398526 1.341676 2.123744 0.000000 15 H 3.847169 2.148286 3.120134 1.098789 0.000000 16 H 4.289778 2.136672 2.480065 1.097468 1.850668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721588 3.4369983 2.2471062 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 140.1514124702 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.897968632735E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=4.71D-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 -0.010941155 0.000216736 -0.003937529 2 1 -0.000646692 -0.000024150 -0.000247064 3 1 -0.000432242 -0.000005154 -0.000089106 4 6 -0.010940457 -0.000222464 -0.003937346 5 1 -0.000646425 0.000023818 -0.000246973 6 1 -0.000432355 0.000004911 -0.000089187 7 6 0.009268852 -0.003587849 0.003630842 8 1 0.000081531 -0.000331465 -0.000152515 9 1 0.001607361 -0.000344100 0.000678928 10 6 0.000958461 -0.000401236 0.000181482 11 1 0.000104320 0.000118333 -0.000065707 12 6 0.000958035 0.000401521 0.000181628 13 1 0.000104241 -0.000118312 -0.000065805 14 6 0.009267816 0.003592808 0.003631795 15 1 0.000081580 0.000331692 -0.000152291 16 1 0.001607128 0.000344911 0.000678846 ------------------------------------------------------------------- Cartesian Forces: Max 0.010941155 RMS 0.003242623 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 = 0.004261593 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 -1.650474 -0.666293 -0.312593 2 1 0 -2.037858 -1.258304 0.527764 3 1 0 -1.312579 -1.256425 -1.175153 4 6 0 -1.650784 0.665520 -0.312690 5 1 0 -2.038457 1.257474 0.527574 6 1 0 -1.313145 1.255683 -1.175329 7 6 0 0.513610 -1.472785 0.572833 8 1 0 0.009402 -1.061780 1.458165 9 1 0 0.431756 -2.561323 0.459295 10 6 0 1.231210 -0.721885 -0.274922 11 1 0 1.796362 -1.196683 -1.095519 12 6 0 1.230848 0.722512 -0.274865 13 1 0 1.795792 1.197659 -1.095402 14 6 0 0.512834 1.472980 0.572921 15 1 0 0.008798 1.061647 1.458199 16 1 0 0.430437 2.561486 0.459471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098518 0.000000 3 H 1.098381 1.850935 0.000000 4 C 1.331813 2.134780 2.133565 0.000000 5 H 2.134782 2.515778 3.121838 1.098519 0.000000 6 H 2.133565 3.121837 2.512109 1.098380 1.850934 7 C 2.473392 2.560863 2.537170 3.168769 3.737567 8 H 2.459102 2.257330 2.952945 2.979213 3.230893 9 H 2.919355 2.793124 2.723396 3.917327 4.548607 10 C 2.882467 3.408644 2.750820 3.198783 3.905456 11 H 3.574208 4.164142 3.110534 3.995426 4.833544 12 C 3.198784 3.905417 3.346002 2.882443 3.408584 13 H 3.995480 4.833559 3.961169 3.574171 4.164024 14 C 3.168680 3.737376 3.719886 2.473367 2.560778 15 H 2.979037 3.230585 3.748872 2.459100 2.257357 16 H 3.917248 4.548400 4.504059 2.919315 2.792941 6 7 8 9 10 6 H 0.000000 7 C 3.719898 0.000000 8 H 3.749008 1.098619 0.000000 9 H 4.504022 1.097500 1.850609 0.000000 10 C 3.345931 1.340704 2.147541 2.135821 0.000000 11 H 3.960997 2.122518 3.119731 2.478273 1.103725 12 C 2.750819 2.460152 2.771105 3.458484 1.444397 13 H 3.110505 3.399746 3.849280 4.290411 2.162543 14 C 2.537281 2.945766 2.731687 4.036718 2.460150 15 H 2.953075 2.731676 2.123428 3.781880 2.771099 16 H 2.723558 4.036721 3.781894 5.122810 3.458483 11 12 13 14 15 11 H 0.000000 12 C 2.162541 0.000000 13 H 2.394342 1.103724 0.000000 14 C 3.399741 1.340705 2.122519 0.000000 15 H 3.849274 2.147541 3.119732 1.098619 0.000000 16 H 4.290406 2.135822 2.478276 1.097500 1.850609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1503861 3.3845948 2.2213441 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 139.8481134194 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.881788790665E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=6.64D-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 -0.009364575 0.000143113 -0.003249224 2 1 -0.000627434 -0.000014506 -0.000222724 3 1 -0.000429373 -0.000000827 -0.000094494 4 6 -0.009363889 -0.000147997 -0.003249025 5 1 -0.000627206 0.000014186 -0.000222646 6 1 -0.000429435 0.000000591 -0.000094549 7 6 0.007763765 -0.002872335 0.002941228 8 1 0.000095270 -0.000299504 -0.000122040 9 1 0.001396559 -0.000244471 0.000576167 10 6 0.001027257 -0.000266267 0.000193865 11 1 0.000138818 0.000094914 -0.000023252 12 6 0.001026881 0.000266680 0.000193844 13 1 0.000138749 -0.000094869 -0.000023341 14 6 0.007762918 0.002876445 0.002941928 15 1 0.000095284 0.000299672 -0.000121873 16 1 0.001396410 0.000245178 0.000576136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009364575 RMS 0.002736604 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 = 0.004764952 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 -1.667892 -0.665939 -0.318472 2 1 0 -2.052033 -1.258604 0.522794 3 1 0 -1.322234 -1.256693 -1.177452 4 6 0 -1.668201 0.665156 -0.318568 5 1 0 -2.052627 1.257767 0.522605 6 1 0 -1.322802 1.255945 -1.177628 7 6 0 0.527880 -1.477806 0.578071 8 1 0 0.010978 -1.067752 1.456308 9 1 0 0.462248 -2.568184 0.471500 10 6 0 1.233366 -0.722366 -0.274516 11 1 0 1.799957 -1.194694 -1.095814 12 6 0 1.233003 0.722993 -0.274460 13 1 0 1.799386 1.195671 -1.095699 14 6 0 0.527102 1.478009 0.578161 15 1 0 0.010374 1.067622 1.456345 16 1 0 0.460925 2.568362 0.471676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098428 0.000000 3 H 1.098325 1.850256 0.000000 4 C 1.331095 2.134496 2.133278 0.000000 5 H 2.134497 2.516372 3.121887 1.098428 0.000000 6 H 2.133278 3.121886 2.512638 1.098324 1.850255 7 C 2.506857 2.589798 2.560014 3.196720 3.761044 8 H 2.475864 2.272419 2.958014 2.995463 3.246276 9 H 2.963122 2.835355 2.761056 3.951899 4.578768 10 C 2.902140 3.423025 2.762588 3.216558 3.918429 11 H 3.593024 4.178732 3.123874 4.011393 4.845230 12 C 3.216560 3.918393 3.356157 2.902115 3.422960 13 H 4.011446 4.845247 3.970553 3.592985 4.178609 14 C 3.196633 3.760858 3.739093 2.506832 2.589710 15 H 2.995294 3.245977 3.757016 2.475865 2.272443 16 H 3.951822 4.578563 4.531040 2.963082 2.835171 6 7 8 9 10 6 H 0.000000 7 C 3.739104 0.000000 8 H 3.757148 1.098468 0.000000 9 H 4.531003 1.097537 1.850618 0.000000 10 C 3.356087 1.339890 2.146922 2.134995 0.000000 11 H 3.970384 2.121373 3.119277 2.476371 1.103924 12 C 2.762587 2.463235 2.774107 3.461555 1.445360 13 H 3.123845 3.400840 3.851523 4.290764 2.161848 14 C 2.560127 2.955815 2.741975 4.048118 2.463233 15 H 2.958148 2.741967 2.135374 3.793836 2.774103 16 H 2.761218 4.048120 3.793847 5.136546 3.461554 11 12 13 14 15 11 H 0.000000 12 C 2.161847 0.000000 13 H 2.390365 1.103924 0.000000 14 C 3.400837 1.339890 2.121374 0.000000 15 H 3.851518 2.146922 3.119277 1.098468 0.000000 16 H 4.290760 2.134996 2.476372 1.097537 1.850619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304234 3.3318809 2.1955222 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 139.5431175570 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.868095548273E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=7.09D-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 -0.008003627 0.000096053 -0.002652745 2 1 -0.000588497 -0.000007913 -0.000194866 3 1 -0.000407386 0.000001891 -0.000089615 4 6 -0.008002975 -0.000100214 -0.002652554 5 1 -0.000588306 0.000007614 -0.000194801 6 1 -0.000407410 -0.000002112 -0.000089651 7 6 0.006451082 -0.002253435 0.002345231 8 1 0.000101673 -0.000259742 -0.000101059 9 1 0.001172777 -0.000160533 0.000472299 10 6 0.001115292 -0.000177042 0.000215671 11 1 0.000158846 0.000075704 0.000004747 12 6 0.001114971 0.000177561 0.000215566 13 1 0.000158784 -0.000075644 0.000004667 14 6 0.006450420 0.002256816 0.002345748 15 1 0.000101670 0.000259869 -0.000100930 16 1 0.001172687 0.000161127 0.000472292 ------------------------------------------------------------------- Cartesian Forces: Max 0.008003627 RMS 0.002299647 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 = 0.005448630 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 = 2.74326 # 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 -1.685608 -0.665640 -0.324150 2 1 0 -2.067648 -1.258778 0.517646 3 1 0 -1.332985 -1.256888 -1.179898 4 6 0 -1.685915 0.664848 -0.324246 5 1 0 -2.068237 1.257933 0.517459 6 1 0 -1.333553 1.256135 -1.180075 7 6 0 0.541926 -1.482408 0.582996 8 1 0 0.013033 -1.073713 1.454536 9 1 0 0.492258 -2.574301 0.483155 10 6 0 1.236163 -0.722748 -0.273981 11 1 0 1.804642 -1.192827 -1.095521 12 6 0 1.235799 0.723376 -0.273925 13 1 0 1.804069 1.193806 -1.095408 14 6 0 0.541148 1.482618 0.583087 15 1 0 0.012429 1.073586 1.454575 16 1 0 0.490932 2.574494 0.483331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098357 0.000000 3 H 1.098282 1.849700 0.000000 4 C 1.330487 2.134207 2.133019 0.000000 5 H 2.134208 2.516711 3.121850 1.098357 0.000000 6 H 2.133018 3.121848 2.513023 1.098282 1.849699 7 C 2.540066 2.619954 2.583398 3.224449 3.785065 8 H 2.493116 2.289376 2.964044 3.012155 3.262877 9 H 3.006299 2.878352 2.798719 3.986028 4.609049 10 C 2.922760 3.439356 2.776061 3.235195 3.933006 11 H 3.613141 4.195389 3.139415 4.028623 4.858716 12 C 3.235198 3.932974 3.367623 2.922734 3.439287 13 H 4.028676 4.858735 3.981727 3.613098 4.195260 14 C 3.224365 3.784884 3.758375 2.540041 2.619862 15 H 3.011992 3.262588 3.765859 2.493119 2.289398 16 H 3.985952 4.608848 4.557685 3.006258 2.878166 6 7 8 9 10 6 H 0.000000 7 C 3.758384 0.000000 8 H 3.765986 1.098336 0.000000 9 H 4.557648 1.097573 1.850677 0.000000 10 C 3.367554 1.339200 2.146391 2.134221 0.000000 11 H 3.981561 2.120313 3.118788 2.474477 1.104115 12 C 2.776060 2.466020 2.777096 3.464202 1.446124 13 H 3.139383 3.401788 3.853786 4.290843 2.161119 14 C 2.583512 2.965026 2.751937 4.058444 2.466019 15 H 2.964181 2.751930 2.147299 3.805387 2.777093 16 H 2.798880 4.058446 3.805396 5.148795 3.464201 11 12 13 14 15 11 H 0.000000 12 C 2.161119 0.000000 13 H 2.386633 1.104115 0.000000 14 C 3.401785 1.339201 2.120313 0.000000 15 H 3.853782 2.146391 3.118788 1.098336 0.000000 16 H 4.290840 2.134221 2.474479 1.097573 1.850677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124830 3.2786970 2.1695810 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 139.2369859986 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= 0.000424 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) = 0.856581021401E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=7.17D-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 -0.006846052 0.000064496 -0.002143722 2 1 -0.000540863 -0.000003741 -0.000167147 3 1 -0.000376301 0.000003526 -0.000079204 4 6 -0.006845453 -0.000068046 -0.002143556 5 1 -0.000540704 0.000003469 -0.000167094 6 1 -0.000376296 -0.000003730 -0.000079225 7 6 0.005318603 -0.001726020 0.001836784 8 1 0.000104734 -0.000216779 -0.000084586 9 1 0.000955396 -0.000096296 0.000374258 10 6 0.001215876 -0.000116975 0.000241178 11 1 0.000168666 0.000059710 0.000022198 12 6 0.001215604 0.000117579 0.000241042 13 1 0.000168610 -0.000059638 0.000022127 14 6 0.005318111 0.001728786 0.001837172 15 1 0.000104729 0.000216880 -0.000084481 16 1 0.000955341 0.000096780 0.000374256 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846052 RMS 0.001928786 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 = 0.006076917 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 -1.703717 -0.665383 -0.329595 2 1 0 -2.084635 -1.258853 0.512403 3 1 0 -1.344728 -1.257029 -1.182377 4 6 0 -1.704022 0.664581 -0.329691 5 1 0 -2.085219 1.258000 0.512218 6 1 0 -1.345296 1.256268 -1.182554 7 6 0 0.555695 -1.486529 0.587547 8 1 0 0.015605 -1.079438 1.452804 9 1 0 0.521072 -2.579585 0.493954 10 6 0 1.239792 -0.723051 -0.273270 11 1 0 1.810451 -1.191100 -1.094697 12 6 0 1.239427 0.723681 -0.273214 13 1 0 1.809876 1.192082 -1.094586 14 6 0 0.554915 1.486746 0.587639 15 1 0 0.015002 1.079314 1.452846 16 1 0 0.519743 2.579792 0.494131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098302 0.000000 3 H 1.098250 1.849255 0.000000 4 C 1.329964 2.133914 2.132780 0.000000 5 H 2.133915 2.516853 3.121754 1.098302 0.000000 6 H 2.132779 3.121752 2.513297 1.098250 1.849254 7 C 2.573009 2.651193 2.607089 3.251911 3.809533 8 H 2.510868 2.308149 2.970896 3.029193 3.280515 9 H 3.048293 2.921366 2.835569 4.019210 4.638981 10 C 2.944613 3.457771 2.791300 3.254958 3.949336 11 H 3.634712 4.214149 3.157086 4.047259 4.874064 12 C 3.254962 3.949307 3.380481 2.944584 3.457697 13 H 4.047311 4.874086 3.994669 3.634667 4.214016 14 C 3.251830 3.809357 3.777552 2.572984 2.651098 15 H 3.029036 3.280233 3.775151 2.510873 2.308168 16 H 4.019136 4.638783 4.583462 3.048252 2.921179 6 7 8 9 10 6 H 0.000000 7 C 3.777561 0.000000 8 H 3.775273 1.098222 0.000000 9 H 4.583425 1.097602 1.850765 0.000000 10 C 3.380412 1.338616 2.145921 2.133520 0.000000 11 H 3.994505 2.119348 3.118285 2.472691 1.104293 12 C 2.791298 2.468487 2.779950 3.466432 1.446733 13 H 3.157051 3.402572 3.855957 4.290681 2.160391 14 C 2.607203 2.973275 2.761280 4.067551 2.468486 15 H 2.971037 2.761275 2.158751 3.816166 2.779947 16 H 2.835729 4.067552 3.816172 5.159377 3.466431 11 12 13 14 15 11 H 0.000000 12 C 2.160391 0.000000 13 H 2.383181 1.104293 0.000000 14 C 3.402570 1.338616 2.119348 0.000000 15 H 3.855955 2.145921 3.118285 1.098222 0.000000 16 H 4.290679 2.133521 2.472692 1.097602 1.850766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0967977 3.2249200 2.1434726 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 138.9301626938 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.846930302886E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-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 -0.005871949 0.000042634 -0.001714663 2 1 -0.000491027 -0.000001289 -0.000141424 3 1 -0.000342222 0.000004394 -0.000066315 4 6 -0.005871409 -0.000045670 -0.001714529 5 1 -0.000490895 0.000001045 -0.000141382 6 1 -0.000342198 -0.000004580 -0.000066327 7 6 0.004352927 -0.001285146 0.001408482 8 1 0.000104595 -0.000173903 -0.000071157 9 1 0.000757929 -0.000051958 0.000287000 10 6 0.001317074 -0.000075393 0.000264912 11 1 0.000172657 0.000046184 0.000032992 12 6 0.001316843 0.000076065 0.000264777 13 1 0.000172605 -0.000046105 0.000032930 14 6 0.004352581 0.001287393 0.001408774 15 1 0.000104593 0.000173985 -0.000071068 16 1 0.000757897 0.000052344 0.000286998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871949 RMS 0.001619352 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 = 0.006457248 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 = 3.24209 # 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 -1.722276 -0.665160 -0.334759 2 1 0 -2.102931 -1.258855 0.507147 3 1 0 -1.357384 -1.257126 -1.184779 4 6 0 -1.722580 0.664349 -0.334854 5 1 0 -2.103510 1.257992 0.506963 6 1 0 -1.357951 1.256359 -1.184957 7 6 0 0.569093 -1.490106 0.591647 8 1 0 0.018682 -1.084698 1.451049 9 1 0 0.548069 -2.583995 0.503644 10 6 0 1.244437 -0.723293 -0.272343 11 1 0 1.817476 -1.189546 -1.093350 12 6 0 1.244072 0.723925 -0.272288 13 1 0 1.816900 1.190531 -1.093242 14 6 0 0.568312 1.490331 0.591740 15 1 0 0.018080 1.084576 1.451094 16 1 0 0.546737 2.584215 0.503821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098260 0.000000 3 H 1.098229 1.848907 0.000000 4 C 1.329509 2.133622 2.132559 0.000000 5 H 2.133623 2.516847 3.121621 1.098260 0.000000 6 H 2.132559 3.121620 2.513486 1.098228 1.848906 7 C 2.605598 2.683343 2.630834 3.279001 3.834322 8 H 2.529043 2.328632 2.978403 3.046409 3.298969 9 H 3.088578 2.963749 2.870906 4.051007 4.668163 10 C 2.967939 3.478405 2.808379 3.276072 3.967563 11 H 3.657908 4.235090 3.176896 4.067461 4.891378 12 C 3.276077 3.967538 3.394817 2.967909 3.478327 13 H 4.067512 4.891401 4.009424 3.657859 4.234952 14 C 3.278923 3.834151 3.796426 2.605573 2.683245 15 H 3.046258 3.298696 3.784614 2.529051 2.328648 16 H 4.050935 4.667969 4.607922 3.088536 2.963559 6 7 8 9 10 6 H 0.000000 7 C 3.796432 0.000000 8 H 3.784732 1.098126 0.000000 9 H 4.607885 1.097624 1.850870 0.000000 10 C 3.394748 1.338122 2.145499 2.132908 0.000000 11 H 4.009262 2.118493 3.117791 2.471087 1.104454 12 C 2.808376 2.470611 2.782550 3.468260 1.447219 13 H 3.176857 3.403188 3.857935 4.290340 2.159701 14 C 2.630948 2.980437 2.769707 4.075328 2.470610 15 H 2.978546 2.769703 2.169274 3.825828 2.782548 16 H 2.871064 4.075329 3.825833 5.168209 3.468259 11 12 13 14 15 11 H 0.000000 12 C 2.159701 0.000000 13 H 2.380077 1.104454 0.000000 14 C 3.403186 1.338123 2.118493 0.000000 15 H 3.857933 2.145499 3.117791 1.098126 0.000000 16 H 4.290338 2.132908 2.471088 1.097624 1.850870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836043 3.1705439 2.1171891 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 138.6234112199 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.838834679872E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 -0.005059609 0.000027242 -0.001357420 2 1 -0.000442748 0.000000075 -0.000118582 3 1 -0.000308559 0.000004720 -0.000052825 4 6 -0.005059130 -0.000029850 -0.001357320 5 1 -0.000442641 -0.000000292 -0.000118550 6 1 -0.000308524 -0.000004889 -0.000052830 7 6 0.003541483 -0.000926915 0.001053041 8 1 0.000100246 -0.000133860 -0.000061265 9 1 0.000588729 -0.000024798 0.000213647 10 6 0.001406088 -0.000045948 0.000282948 11 1 0.000174303 0.000034786 0.000040333 12 6 0.001405888 0.000046670 0.000282824 13 1 0.000174254 -0.000034704 0.000040279 14 6 0.003541260 0.000928733 0.001053264 15 1 0.000100250 0.000133928 -0.000061188 16 1 0.000588709 0.000025100 0.000213644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059609 RMS 0.001365903 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 = 0.006477596 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49146 # 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 -1.741288 -0.664966 -0.339577 2 1 0 -2.122444 -1.258803 0.501961 3 1 0 -1.370852 -1.257194 -1.186996 4 6 0 -1.741589 0.664145 -0.339672 5 1 0 -2.123019 1.257931 0.501779 6 1 0 -1.371418 1.256420 -1.187174 7 6 0 0.581998 -1.493095 0.595208 8 1 0 0.022140 -1.089288 1.449146 9 1 0 0.572788 -2.587540 0.512055 10 6 0 1.250242 -0.723485 -0.271171 11 1 0 1.825864 -1.188200 -1.091432 12 6 0 1.249876 0.724121 -0.271117 13 1 0 1.825285 1.189189 -1.091326 14 6 0 0.581216 1.493326 0.595302 15 1 0 0.021539 1.089170 1.449193 16 1 0 0.571454 2.587773 0.512232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098230 0.000000 3 H 1.098214 1.848640 0.000000 4 C 1.329111 2.133337 2.132357 0.000000 5 H 2.133338 2.516734 3.121469 1.098230 0.000000 6 H 2.132357 3.121468 2.513614 1.098214 1.848639 7 C 2.637665 2.716173 2.654341 3.305562 3.859273 8 H 2.547402 2.350561 2.986279 3.063517 3.317928 9 H 3.126742 3.004983 2.904192 4.081083 4.696289 10 C 2.992884 3.501331 2.827316 3.298676 3.987775 11 H 3.682884 4.258289 3.198889 4.089382 4.910759 12 C 3.298683 3.987754 3.410669 2.992852 3.501249 13 H 4.089433 4.910784 4.026070 3.682831 4.258147 14 C 3.305487 3.859107 3.814776 2.637640 2.716072 15 H 3.063372 3.317663 3.793899 2.547412 2.350575 16 H 4.081012 4.696098 4.630734 3.126700 3.004792 6 7 8 9 10 6 H 0.000000 7 C 3.814780 0.000000 8 H 3.794013 1.098049 0.000000 9 H 4.630696 1.097639 1.850976 0.000000 10 C 3.410599 1.337708 2.145120 2.132391 0.000000 11 H 4.025909 2.117763 3.117329 2.469721 1.104594 12 C 2.827311 2.472372 2.784797 3.469713 1.447606 13 H 3.198846 3.403646 3.859636 4.289903 2.159086 14 C 2.654454 2.986421 2.776961 4.081724 2.472372 15 H 2.986425 2.776958 2.178458 3.834097 2.784795 16 H 2.904347 4.081725 3.834101 5.175314 3.469712 11 12 13 14 15 11 H 0.000000 12 C 2.159085 0.000000 13 H 2.377389 1.104594 0.000000 14 C 3.403645 1.337709 2.117763 0.000000 15 H 3.859634 2.145120 3.117329 1.098049 0.000000 16 H 4.289901 2.132391 2.469722 1.097639 1.850977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730931 3.1157358 2.0907789 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 138.3180405052 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.832003543393E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=8.41D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-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 -0.004388026 0.000016386 -0.001064106 2 1 -0.000398233 0.000000829 -0.000099020 3 1 -0.000277015 0.000004698 -0.000039828 4 6 -0.004387606 -0.000018641 -0.001064038 5 1 -0.000398146 -0.000001021 -0.000098996 6 1 -0.000276974 -0.000004850 -0.000039830 7 6 0.002872020 -0.000646944 0.000763015 8 1 0.000091335 -0.000099038 -0.000055818 9 1 0.000451372 -0.000010269 0.000155267 10 6 0.001472867 -0.000025150 0.000294035 11 1 0.000175583 0.000025497 0.000046369 12 6 0.001472691 0.000025905 0.000293926 13 1 0.000175536 -0.000025411 0.000046321 14 6 0.002871893 0.000648413 0.000763188 15 1 0.000091344 0.000099094 -0.000055751 16 1 0.000451359 0.000010503 0.000155263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388026 RMS 0.001162273 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 = 0.006157059 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 = 3.74081 # 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 -1.760690 -0.664797 -0.343985 2 1 0 -2.143041 -1.258714 0.496928 3 1 0 -1.384988 -1.257242 -1.188919 4 6 0 -1.760989 0.663966 -0.344079 5 1 0 -2.143610 1.257832 0.496747 6 1 0 -1.385552 1.256460 -1.189097 7 6 0 0.594283 -1.495486 0.598148 8 1 0 0.025728 -1.093078 1.446909 9 1 0 0.594998 -2.590286 0.519123 10 6 0 1.257277 -0.723638 -0.269742 11 1 0 1.835776 -1.187086 -1.088852 12 6 0 1.256910 0.724277 -0.269688 13 1 0 1.835195 1.188080 -1.088748 14 6 0 0.593501 1.495723 0.598242 15 1 0 0.025129 1.092962 1.446959 16 1 0 0.593662 2.590529 0.519300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098210 0.000000 3 H 1.098206 1.848439 0.000000 4 C 1.328763 2.133063 2.132176 0.000000 5 H 2.133064 2.516546 3.121310 1.098210 0.000000 6 H 2.132175 3.121309 2.513702 1.098206 1.848439 7 C 2.668998 2.749408 2.677290 3.331415 3.884211 8 H 2.565544 2.373491 2.994105 3.080131 3.337007 9 H 3.162551 3.044739 2.935091 4.109252 4.723187 10 C 3.019453 3.526507 2.848015 3.322785 4.009958 11 H 3.709741 4.283785 3.223082 4.113125 4.932267 12 C 3.322793 4.009940 3.427978 3.019419 3.526421 13 H 4.113175 4.932294 4.044652 3.709685 4.283637 14 C 3.331343 3.884050 3.832386 2.668972 2.749303 15 H 3.079991 3.336750 3.802597 2.565555 2.373503 16 H 4.109183 4.722999 4.651711 3.162507 3.044544 6 7 8 9 10 6 H 0.000000 7 C 3.832387 0.000000 8 H 3.802706 1.097990 0.000000 9 H 4.651672 1.097649 1.851077 0.000000 10 C 3.427907 1.337364 2.144782 2.131971 0.000000 11 H 4.044492 2.117164 3.116921 2.468620 1.104711 12 C 2.848006 2.473774 2.786628 3.470832 1.447914 13 H 3.223035 3.403969 3.861012 4.289451 2.158570 14 C 2.677401 2.991208 2.782893 4.086775 2.473774 15 H 2.994252 2.782890 2.186041 3.840827 2.786626 16 H 2.935243 4.086776 3.840830 5.180816 3.470832 11 12 13 14 15 11 H 0.000000 12 C 2.158569 0.000000 13 H 2.375165 1.104711 0.000000 14 C 3.403968 1.337364 2.117164 0.000000 15 H 3.861010 2.144782 3.116921 1.097990 0.000000 16 H 4.289450 2.131971 2.468621 1.097649 1.851078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653431 3.0608365 2.0643433 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 138.0158189984 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.826176027419E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=8.36D-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 -0.003837404 0.000008761 -0.000827034 2 1 -0.000358727 0.000001285 -0.000082858 3 1 -0.000248284 0.000004506 -0.000027894 4 6 -0.003837040 -0.000010728 -0.000826993 5 1 -0.000358656 -0.000001455 -0.000082841 6 1 -0.000248242 -0.000004645 -0.000027894 7 6 0.002331009 -0.000438297 0.000530173 8 1 0.000078796 -0.000071092 -0.000055084 9 1 0.000345126 -0.000003500 0.000110908 10 6 0.001512388 -0.000011154 0.000299529 11 1 0.000176984 0.000018377 0.000052205 12 6 0.001512231 0.000011926 0.000299434 13 1 0.000176942 -0.000018289 0.000052163 14 6 0.002330952 0.000439486 0.000530311 15 1 0.000078809 0.000071137 -0.000055025 16 1 0.000345117 0.000003680 0.000110902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837404 RMS 0.001001468 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 = 0.005654076 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 = 3.99015 # 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 -1.780375 -0.664650 -0.347927 2 1 0 -2.164556 -1.258602 0.492110 3 1 0 -1.399600 -1.257279 -1.190454 4 6 0 -1.780672 0.663809 -0.348021 5 1 0 -2.165121 1.257710 0.491930 6 1 0 -1.400161 1.256488 -1.190632 7 6 0 0.605847 -1.497320 0.600404 8 1 0 0.029124 -1.096046 1.444124 9 1 0 0.614711 -2.592341 0.524878 10 6 0 1.265520 -0.723758 -0.268053 11 1 0 1.847332 -1.186201 -1.085511 12 6 0 1.265152 0.724401 -0.267999 13 1 0 1.846747 1.187201 -1.085410 14 6 0 0.605065 1.497564 0.600499 15 1 0 0.028527 1.095933 1.444176 16 1 0 0.613373 2.592594 0.525055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098196 0.000000 3 H 1.098203 1.848291 0.000000 4 C 1.328460 2.132804 2.132015 0.000000 5 H 2.132805 2.516311 3.121154 1.098196 0.000000 6 H 2.132015 3.121153 2.513767 1.098203 1.848291 7 C 2.699394 2.782777 2.699372 3.356407 3.908993 8 H 2.582990 2.396871 3.001375 3.095843 3.355824 9 H 3.195969 3.082898 2.963478 4.135496 4.748836 10 C 3.047515 3.553776 2.870249 3.348287 4.033991 11 H 3.738489 4.311539 3.249404 4.138701 4.955885 12 C 3.348296 4.033976 3.446576 3.047478 3.553686 13 H 4.138750 4.955913 4.065131 3.738429 4.311387 14 C 3.356338 3.908836 3.849072 2.699367 2.782669 15 H 3.095709 3.355574 3.810305 2.583003 2.396881 16 H 4.135428 4.748651 4.670819 3.195923 3.082701 6 7 8 9 10 6 H 0.000000 7 C 3.849070 0.000000 8 H 3.810409 1.097950 0.000000 9 H 4.670778 1.097657 1.851168 0.000000 10 C 3.446503 1.337081 2.144487 2.131641 0.000000 11 H 4.064971 2.116693 3.116578 2.467779 1.104806 12 C 2.870237 2.474845 2.788039 3.471672 1.448160 13 H 3.249352 3.404182 3.862061 4.289041 2.158162 14 C 2.699482 2.994884 2.787512 4.090615 2.474844 15 H 3.001524 2.787510 2.191979 3.846047 2.788038 16 H 2.963627 4.090615 3.846050 5.184934 3.471672 11 12 13 14 15 11 H 0.000000 12 C 2.158162 0.000000 13 H 2.373402 1.104806 0.000000 14 C 3.404181 1.337081 2.116693 0.000000 15 H 3.862059 2.144486 3.116578 1.097950 0.000000 16 H 4.289041 2.131641 2.467780 1.097657 1.851168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602758 3.0062962 2.0380109 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 137.7186150240 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.821130326154E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-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 -0.003388898 0.000003398 -0.000638378 2 1 -0.000324746 0.000001629 -0.000070003 3 1 -0.000222526 0.000004299 -0.000017224 4 6 -0.003388583 -0.000005130 -0.000638359 5 1 -0.000324688 -0.000001781 -0.000069991 6 1 -0.000222486 -0.000004424 -0.000017224 7 6 0.001902443 -0.000290525 0.000345474 8 1 0.000064480 -0.000050493 -0.000058376 9 1 0.000266029 -0.000000664 0.000078202 10 6 0.001525036 -0.000002809 0.000302064 11 1 0.000178064 0.000013371 0.000058207 12 6 0.001524897 0.000003583 0.000301979 13 1 0.000178025 -0.000013281 0.000058169 14 6 0.001902434 0.000291494 0.000345587 15 1 0.000064496 0.000050528 -0.000058323 16 1 0.000266021 0.000000804 0.000078196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388898 RMS 0.000875919 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 = 0.005184499 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 = 4.23949 # 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 -1.800217 -0.664523 -0.351374 2 1 0 -2.186828 -1.258476 0.487536 3 1 0 -1.414465 -1.257309 -1.191523 4 6 0 -1.800513 0.663672 -0.351468 5 1 0 -2.187389 1.257574 0.487356 6 1 0 -1.415023 1.256510 -1.191702 7 6 0 0.616639 -1.498686 0.601949 8 1 0 0.032017 -1.098279 1.440596 9 1 0 0.632136 -2.593841 0.529410 10 6 0 1.274870 -0.723854 -0.266112 11 1 0 1.860565 -1.185521 -1.081335 12 6 0 1.274502 0.724502 -0.266059 13 1 0 1.859977 1.186527 -1.081236 14 6 0 0.615857 1.498934 0.602045 15 1 0 0.031422 1.098168 1.440651 16 1 0 0.630797 2.594103 0.529587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098189 0.000000 3 H 1.098204 1.848185 0.000000 4 C 1.328195 2.132562 2.131876 0.000000 5 H 2.132563 2.516050 3.121007 1.098189 0.000000 6 H 2.131875 3.121006 2.513819 1.098204 1.848185 7 C 2.728708 2.816065 2.720328 3.380446 3.933532 8 H 2.599304 2.420178 3.007599 3.110327 3.374088 9 H 3.227133 3.119537 2.989398 4.159942 4.773352 10 C 3.076841 3.582899 2.893697 3.374981 4.059681 11 H 3.769032 4.341436 3.277669 4.166018 4.981509 12 C 3.374991 4.059669 3.466208 3.076802 3.582805 13 H 4.166066 4.981538 4.087355 3.768969 4.341279 14 C 3.380380 3.933379 3.864708 2.728680 2.815955 15 H 3.110198 3.373846 3.816700 2.599320 2.420187 16 H 4.159875 4.773169 4.688143 3.227086 3.119337 6 7 8 9 10 6 H 0.000000 7 C 3.864704 0.000000 8 H 3.816798 1.097925 0.000000 9 H 4.688101 1.097664 1.851245 0.000000 10 C 3.466134 1.336847 2.144232 2.131387 0.000000 11 H 4.087196 2.116333 3.116301 2.467164 1.104881 12 C 2.893681 2.475638 2.789081 3.472291 1.448357 13 H 3.277610 3.404316 3.862824 4.288701 2.157854 14 C 2.720436 2.997620 2.790977 4.093452 2.475638 15 H 3.007750 2.790976 2.196447 3.849954 2.789080 16 H 2.989543 4.093452 3.849956 5.187944 3.472291 11 12 13 14 15 11 H 0.000000 12 C 2.157854 0.000000 13 H 2.372048 1.104881 0.000000 14 C 3.404315 1.336847 2.116333 0.000000 15 H 3.862824 2.144232 3.116301 1.097925 0.000000 16 H 4.288700 2.131388 2.467165 1.097664 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576619 2.9525723 2.0119069 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 137.4279850704 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.816687840702E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=7.71D-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 -0.003024564 -0.000000440 -0.000490112 2 1 -0.000296223 0.000001970 -0.000060190 3 1 -0.000199633 0.000004187 -0.000007777 4 6 -0.003024298 -0.000001100 -0.000490115 5 1 -0.000296175 -0.000002106 -0.000060182 6 1 -0.000199596 -0.000004301 -0.000007777 7 6 0.001568109 -0.000190620 0.000199847 8 1 0.000050337 -0.000036535 -0.000064388 9 1 0.000208527 0.000000493 0.000054323 10 6 0.001515189 0.000000944 0.000303919 11 1 0.000178148 0.000010232 0.000064361 12 6 0.001515064 -0.000000181 0.000303844 13 1 0.000178113 -0.000010141 0.000064325 14 6 0.001568130 0.000191421 0.000199944 15 1 0.000050354 0.000036561 -0.000064339 16 1 0.000208519 -0.000000382 0.000054318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024564 RMS 0.000778152 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 = 0.004919290 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 = 4.48885 # 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 -1.820099 -0.664412 -0.354325 2 1 0 -2.209725 -1.258346 0.483201 3 1 0 -1.429357 -1.257336 -1.192072 4 6 0 -1.820393 0.663551 -0.354419 5 1 0 -2.210282 1.257432 0.483021 6 1 0 -1.429913 1.256528 -1.192251 7 6 0 0.626659 -1.499689 0.602786 8 1 0 0.034174 -1.099931 1.436192 9 1 0 0.647585 -2.594929 0.532830 10 6 0 1.285180 -0.723931 -0.263929 11 1 0 1.875414 -1.185002 -1.076291 12 6 0 1.284811 0.724584 -0.263876 13 1 0 1.874823 1.186015 -1.076194 14 6 0 0.625877 1.499943 0.602882 15 1 0 0.033582 1.099821 1.436250 16 1 0 0.646244 2.595198 0.533007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098187 0.000000 3 H 1.098207 1.848111 0.000000 4 C 1.327963 2.132340 2.131755 0.000000 5 H 2.132341 2.515778 3.120872 1.098187 0.000000 6 H 2.131754 3.120871 2.513864 1.098207 1.848111 7 C 2.756877 2.849143 2.739973 3.403515 3.957814 8 H 2.614184 2.443025 3.012387 3.123392 3.391649 9 H 3.256286 3.154859 3.012993 4.182800 4.796933 10 C 3.107165 3.613608 2.917993 3.402628 4.086807 11 H 3.801192 4.373300 3.307589 4.194906 5.008977 12 C 3.402640 4.086798 3.486583 3.107123 3.613510 13 H 4.194952 5.009006 4.111082 3.801125 4.373138 14 C 3.403451 3.957666 3.879231 2.756848 2.849030 15 H 3.123269 3.391412 3.821578 2.614201 2.443033 16 H 4.182734 4.796753 4.703832 3.256237 3.154656 6 7 8 9 10 6 H 0.000000 7 C 3.879224 0.000000 8 H 3.821671 1.097912 0.000000 9 H 4.703788 1.097670 1.851311 0.000000 10 C 3.486507 1.336655 2.144016 2.131193 0.000000 11 H 4.110925 2.116062 3.116083 2.466724 1.104941 12 C 2.917974 2.476219 2.789835 3.472746 1.448515 13 H 3.307525 3.404394 3.863370 4.288427 2.157626 14 C 2.740078 2.999633 2.793540 4.095528 2.476219 15 H 3.012539 2.793539 2.199752 3.852836 2.789835 16 H 3.013135 4.095529 3.852837 5.190127 3.472746 11 12 13 14 15 11 H 0.000000 12 C 2.157626 0.000000 13 H 2.371017 1.104941 0.000000 14 C 3.404394 1.336655 2.116062 0.000000 15 H 3.863369 2.144016 3.116083 1.097912 0.000000 16 H 4.288427 2.131193 2.466724 1.097670 1.851312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571798 2.9000441 1.9861317 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 137.1449479619 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.812711299025E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-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 -0.002727870 -0.000003316 -0.000374394 2 1 -0.000272660 0.000002371 -0.000053058 3 1 -0.000179367 0.000004239 0.000000634 4 6 -0.002727644 0.000001930 -0.000374412 5 1 -0.000272621 -0.000002495 -0.000053054 6 1 -0.000179333 -0.000004342 0.000000632 7 6 0.001309285 -0.000125263 0.000085122 8 1 0.000037767 -0.000027787 -0.000071759 9 1 0.000167031 0.000000993 0.000036767 10 6 0.001488901 0.000001250 0.000306182 11 1 0.000176812 0.000008570 0.000070501 12 6 0.001488787 -0.000000504 0.000306116 13 1 0.000176783 -0.000008479 0.000070467 14 6 0.001309322 0.000125933 0.000085208 15 1 0.000037782 0.000027805 -0.000071714 16 1 0.000167025 -0.000000904 0.000036762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727870 RMS 0.000701509 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 = 0.005072485 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 = 4.73822 # 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 -1.839928 -0.664316 -0.356799 2 1 0 -2.233154 -1.258216 0.479068 3 1 0 -1.444071 -1.257360 -1.192064 4 6 0 -1.840221 0.663445 -0.356894 5 1 0 -2.233708 1.257291 0.478888 6 1 0 -1.444624 1.256544 -1.192244 7 6 0 0.635943 -1.500437 0.602945 8 1 0 0.035469 -1.101170 1.430848 9 1 0 0.661386 -2.595729 0.535254 10 6 0 1.296288 -0.723993 -0.261517 11 1 0 1.891742 -1.184600 -1.070391 12 6 0 1.295918 0.724652 -0.261465 13 1 0 1.891149 1.185621 -1.070297 14 6 0 0.635162 1.500696 0.603043 15 1 0 0.034880 1.101062 1.430907 16 1 0 0.660045 2.596005 0.535430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 H 1.098214 1.848063 0.000000 4 C 1.327761 2.132137 2.131651 0.000000 5 H 2.132137 2.515507 3.120750 1.098188 0.000000 6 H 2.131651 3.120750 2.513904 1.098213 1.848063 7 C 2.783909 2.881968 2.758188 3.425648 3.981878 8 H 2.627478 2.465198 3.015477 3.134980 3.408480 9 H 3.283701 3.189116 3.034437 4.204304 4.819804 10 C 3.138231 3.645659 2.942782 3.431001 4.115162 11 H 3.834746 4.406928 3.338824 4.225150 5.038099 12 C 3.431013 4.115155 3.507410 3.138187 3.645557 13 H 4.225196 5.038129 4.136021 3.834674 4.406762 14 C 3.425586 3.981733 3.892620 2.783879 2.881852 15 H 3.134862 3.408250 3.824844 2.627497 2.465206 16 H 4.204240 4.819626 4.718047 3.283650 3.188911 6 7 8 9 10 6 H 0.000000 7 C 3.892610 0.000000 8 H 3.824932 1.097910 0.000000 9 H 4.718001 1.097676 1.851369 0.000000 10 C 3.507333 1.336494 2.143835 2.131042 0.000000 11 H 4.135864 2.115855 3.115912 2.466406 1.104989 12 C 2.942759 2.476649 2.790391 3.473084 1.448644 13 H 3.338755 3.404437 3.863766 4.288206 2.157454 14 C 2.758292 3.001133 2.795461 4.097069 2.476649 15 H 3.015631 2.795460 2.202232 3.854992 2.790390 16 H 3.034575 4.097069 3.854993 5.191733 3.473084 11 12 13 14 15 11 H 0.000000 12 C 2.157454 0.000000 13 H 2.370221 1.104989 0.000000 14 C 3.404437 1.336495 2.115855 0.000000 15 H 3.863765 2.143835 3.115912 1.097910 0.000000 16 H 4.288206 2.131042 2.466406 1.097676 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584902 2.8489726 1.9607561 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 136.8700020741 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.809098619815E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-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 -0.002484330 -0.000005642 -0.000284094 2 1 -0.000253331 0.000002883 -0.000048223 3 1 -0.000161421 0.000004487 0.000008263 4 6 -0.002484143 0.000004382 -0.000284125 5 1 -0.000253299 -0.000002997 -0.000048221 6 1 -0.000161392 -0.000004580 0.000008260 7 6 0.001108738 -0.000082932 -0.000005496 8 1 0.000027433 -0.000022668 -0.000079453 9 1 0.000136867 0.000001228 0.000023668 10 6 0.001451950 -0.000000793 0.000308905 11 1 0.000174004 0.000007955 0.000076432 12 6 0.001451849 0.000001515 0.000308846 13 1 0.000173980 -0.000007865 0.000076400 14 6 0.001108786 0.000083502 -0.000005417 15 1 0.000027445 0.000022681 -0.000079411 16 1 0.000136863 -0.000001155 0.000023665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484330 RMS 0.000640559 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 = 0.005722750 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 = 4.98761 # 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 -1.859639 -0.664232 -0.358832 2 1 0 -2.257069 -1.258090 0.475080 3 1 0 -1.458427 -1.257382 -1.191474 4 6 0 -1.859930 0.663351 -0.358926 5 1 0 -2.257620 1.257155 0.474900 6 1 0 -1.458979 1.256558 -1.191655 7 6 0 0.644553 -1.501015 0.602473 8 1 0 0.035867 -1.102139 1.424554 9 1 0 0.673836 -2.596337 0.536792 10 6 0 1.308043 -0.724043 -0.258893 11 1 0 1.909377 -1.184277 -1.063675 12 6 0 1.307672 0.724707 -0.258841 13 1 0 1.908780 1.185307 -1.063582 14 6 0 0.643772 1.501277 0.602571 15 1 0 0.035280 1.102031 1.424616 16 1 0 0.672494 2.596620 0.536969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098192 0.000000 3 H 1.098222 1.848035 0.000000 4 C 1.327583 2.131953 2.131562 0.000000 5 H 2.131953 2.515245 3.120642 1.098192 0.000000 6 H 2.131562 3.120642 2.513940 1.098222 1.848034 7 C 2.809856 2.914559 2.774911 3.446912 4.005793 8 H 2.639161 2.486639 3.016723 3.145124 3.424645 9 H 3.309633 3.222564 3.053891 4.224672 4.842176 10 C 3.169823 3.678851 2.967746 3.459902 4.144580 11 H 3.869462 4.442126 3.371021 4.256533 5.068694 12 C 3.459915 4.144575 3.528426 3.169777 3.678747 13 H 4.256578 5.068725 4.161871 3.869387 4.441956 14 C 3.446853 4.005651 3.904875 2.809826 2.914441 15 H 3.145010 3.424420 3.826476 2.639182 2.486647 16 H 4.224608 4.841999 4.730927 3.309581 3.222356 6 7 8 9 10 6 H 0.000000 7 C 3.904862 0.000000 8 H 3.826560 1.097915 0.000000 9 H 4.730880 1.097681 1.851419 0.000000 10 C 3.528347 1.336359 2.143684 2.130920 0.000000 11 H 4.161715 2.115692 3.115777 2.466165 1.105030 12 C 2.967720 2.476979 2.790820 3.473344 1.448750 13 H 3.370946 3.404458 3.864070 4.288020 2.157319 14 C 2.775013 3.002292 2.796959 4.098253 2.476979 15 H 3.016879 2.796959 2.204170 3.856671 2.790819 16 H 3.054027 4.098253 3.856672 5.192957 3.473344 11 12 13 14 15 11 H 0.000000 12 C 2.157319 0.000000 13 H 2.369584 1.105030 0.000000 14 C 3.404458 1.336359 2.115692 0.000000 15 H 3.864069 2.143684 3.115777 1.097915 0.000000 16 H 4.288020 2.130920 2.466165 1.097681 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612926 2.7995047 1.9358272 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 136.6032796492 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.805775268090E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 -0.002281909 -0.000007724 -0.000213175 2 1 -0.000237456 0.000003544 -0.000045347 3 1 -0.000145461 0.000004954 0.000015393 4 6 -0.002281756 0.000006568 -0.000213216 5 1 -0.000237430 -0.000003651 -0.000045348 6 1 -0.000145436 -0.000005038 0.000015389 7 6 0.000952035 -0.000054940 -0.000077430 8 1 0.000019415 -0.000019853 -0.000086843 9 1 0.000114533 0.000001357 0.000013749 10 6 0.001408842 -0.000004268 0.000311668 11 1 0.000169923 0.000008005 0.000081994 12 6 0.001408754 0.000004964 0.000311616 13 1 0.000169903 -0.000007918 0.000081963 14 6 0.000952089 0.000055433 -0.000077357 15 1 0.000019426 0.000019861 -0.000086804 16 1 0.000114529 -0.000001296 0.000013746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281909 RMS 0.000591140 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 = 0.006729005 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23701 # 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 -1.879190 -0.664159 -0.360459 2 1 0 -2.281457 -1.257972 0.471170 3 1 0 -1.472275 -1.257401 -1.190278 4 6 0 -1.879479 0.663268 -0.360554 5 1 0 -2.282005 1.257026 0.470990 6 1 0 -1.472825 1.256569 -1.190460 7 6 0 0.652556 -1.501482 0.601422 8 1 0 0.035392 -1.102939 1.417335 9 1 0 0.685173 -2.596822 0.537548 10 6 0 1.320314 -0.724083 -0.256071 11 1 0 1.928135 -1.184006 -1.056194 12 6 0 1.319942 0.724754 -0.256020 13 1 0 1.927535 1.185045 -1.056104 14 6 0 0.651775 1.501749 0.601521 15 1 0 0.034808 1.102831 1.417399 16 1 0 0.683830 2.597110 0.537725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098199 0.000000 3 H 1.098233 1.848022 0.000000 4 C 1.327427 2.131787 2.131485 0.000000 5 H 2.131787 2.514998 3.120548 1.098199 0.000000 6 H 2.131485 3.120547 2.513970 1.098233 1.848022 7 C 2.834794 2.946980 2.790103 3.467382 4.029643 8 H 2.649283 2.507399 3.016051 3.153904 3.440251 9 H 3.334300 3.255429 3.071484 4.244080 4.864228 10 C 3.201767 3.713041 2.992612 3.489174 4.174938 11 H 3.905126 4.478725 3.403844 4.288853 5.100608 12 C 3.489188 4.174935 3.549402 3.201719 3.712934 13 H 4.288896 5.100638 4.188348 3.905048 4.478551 14 C 3.467325 4.029503 3.915999 2.834764 2.946861 15 H 3.153795 3.440032 3.826484 2.649307 2.507406 16 H 4.244017 4.864053 4.742578 3.334247 3.255220 6 7 8 9 10 6 H 0.000000 7 C 3.915983 0.000000 8 H 3.826563 1.097926 0.000000 9 H 4.742529 1.097686 1.851466 0.000000 10 C 3.549322 1.336243 2.143559 2.130818 0.000000 11 H 4.188193 2.115558 3.115669 2.465972 1.105066 12 C 2.992583 2.477244 2.791173 3.473550 1.448837 13 H 3.403765 3.404466 3.864321 4.287856 2.157206 14 C 2.790203 3.003231 2.798192 4.099206 2.477244 15 H 3.016209 2.798192 2.205771 3.858050 2.791173 16 H 3.071617 4.099206 3.858050 5.193932 3.473550 11 12 13 14 15 11 H 0.000000 12 C 2.157206 0.000000 13 H 2.369051 1.105066 0.000000 14 C 3.404466 1.336243 2.115558 0.000000 15 H 3.864320 2.143559 3.115668 1.097925 0.000000 16 H 4.287856 2.130818 2.465972 1.097685 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653510 2.7516997 1.9113749 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 136.3447138944 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.802687123552E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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=8.18D-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 -0.002111016 -0.000009800 -0.000156800 2 1 -0.000224313 0.000004400 -0.000044173 3 1 -0.000131165 0.000005663 0.000022316 4 6 -0.002110894 0.000008732 -0.000156848 5 1 -0.000224292 -0.000004501 -0.000044175 6 1 -0.000131144 -0.000005739 0.000022312 7 6 0.000827862 -0.000035450 -0.000134975 8 1 0.000013478 -0.000018382 -0.000093634 9 1 0.000097577 0.000001462 0.000006139 10 6 0.001362648 -0.000008515 0.000314051 11 1 0.000164861 0.000008436 0.000087089 12 6 0.001362570 0.000009184 0.000314006 13 1 0.000164846 -0.000008352 0.000087059 14 6 0.000827921 0.000035883 -0.000134907 15 1 0.000013485 0.000018388 -0.000093596 16 1 0.000097576 -0.000001409 0.000006136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111016 RMS 0.000550181 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 = 0.008057518 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 = 5.48643 # 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 -1.898553 -0.664095 -0.361718 2 1 0 -2.306334 -1.257863 0.467265 3 1 0 -1.485481 -1.257417 -1.188450 4 6 0 -1.898841 0.663194 -0.361813 5 1 0 -2.306880 1.256905 0.467084 6 1 0 -1.486029 1.256577 -1.188632 7 6 0 0.660014 -1.501877 0.599842 8 1 0 0.034101 -1.103634 1.409230 9 1 0 0.695584 -2.597225 0.537614 10 6 0 1.332995 -0.724116 -0.253071 11 1 0 1.947847 -1.183769 -1.048003 12 6 0 1.332622 0.724793 -0.253020 13 1 0 1.947245 1.184818 -1.047915 14 6 0 0.659234 1.502148 0.599941 15 1 0 0.033519 1.103526 1.409296 16 1 0 0.694241 2.597518 0.537791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 H 1.098247 1.848024 0.000000 4 C 1.327289 2.131638 2.131418 0.000000 5 H 2.131639 2.514767 3.120465 1.098207 0.000000 6 H 2.131418 3.120465 2.513994 1.098247 1.848024 7 C 2.858800 2.979319 2.803729 3.487127 4.053512 8 H 2.657931 2.527592 3.013423 3.161414 3.455427 9 H 3.357876 3.287910 3.087301 4.262669 4.886111 10 C 3.233930 3.748131 3.017143 3.518696 4.206157 11 H 3.941553 4.516590 3.436989 4.321937 5.133720 12 C 3.518710 4.206155 3.570140 3.233881 3.748022 13 H 4.321979 5.133750 4.215195 3.941472 4.516414 14 C 3.487071 4.053376 3.925984 2.858769 2.979199 15 H 3.161309 3.455213 3.824880 2.657957 2.527599 16 H 4.262606 4.885937 4.753064 3.357822 3.287700 6 7 8 9 10 6 H 0.000000 7 C 3.925966 0.000000 8 H 3.824955 1.097941 0.000000 9 H 4.753014 1.097690 1.851509 0.000000 10 C 3.570058 1.336142 2.143456 2.130730 0.000000 11 H 4.215041 2.115443 3.115580 2.465806 1.105098 12 C 3.017111 2.477466 2.791484 3.473719 1.448909 13 H 3.436905 3.404467 3.864543 4.287704 2.157107 14 C 2.803828 3.004026 2.799257 4.100008 2.477466 15 H 3.013583 2.799257 2.207161 3.859238 2.791483 16 H 3.087432 4.100008 3.859238 5.194743 3.473719 11 12 13 14 15 11 H 0.000000 12 C 2.157107 0.000000 13 H 2.368587 1.105098 0.000000 14 C 3.404467 1.336142 2.115443 0.000000 15 H 3.864543 2.143456 3.115580 1.097941 0.000000 16 H 4.287704 2.130730 2.465806 1.097690 1.851509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704954 2.7055604 1.8874185 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 136.0941630769 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.799794711525E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=2.81D-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 -0.001964237 -0.000012072 -0.000111237 2 1 -0.000213287 0.000005502 -0.000044542 3 1 -0.000118247 0.000006651 0.000029327 4 6 -0.001964143 0.000011078 -0.000111290 5 1 -0.000213270 -0.000005599 -0.000044545 6 1 -0.000118229 -0.000006719 0.000029321 7 6 0.000727737 -0.000020870 -0.000181520 8 1 0.000009269 -0.000017655 -0.000099743 9 1 0.000084346 0.000001583 0.000000225 10 6 0.001315263 -0.000013109 0.000315816 11 1 0.000159096 0.000009067 0.000091689 12 6 0.001315195 0.000013751 0.000315775 13 1 0.000159085 -0.000008986 0.000091662 14 6 0.000727802 0.000021256 -0.000181454 15 1 0.000009274 0.000017659 -0.000099708 16 1 0.000084346 -0.000001538 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964237 RMS 0.000515468 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 = 0.009675003 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 = 5.73586 # 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 -1.917710 -0.664039 -0.362639 2 1 0 -2.331741 -1.257763 0.463285 3 1 0 -1.497921 -1.257430 -1.185953 4 6 0 -1.917998 0.663129 -0.362735 5 1 0 -2.332285 1.256794 0.463103 6 1 0 -1.498467 1.256581 -1.186136 7 6 0 0.666984 -1.502224 0.597776 8 1 0 0.032059 -1.104260 1.400280 9 1 0 0.705210 -2.597571 0.537070 10 6 0 1.346001 -0.724143 -0.249906 11 1 0 1.968365 -1.183557 -1.039151 12 6 0 1.345628 0.724827 -0.249855 13 1 0 1.967760 1.184616 -1.039065 14 6 0 0.666204 1.502498 0.597877 15 1 0 0.031480 1.104151 1.400348 16 1 0 0.703866 2.597869 0.537246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098216 0.000000 3 H 1.098263 1.848037 0.000000 4 C 1.327168 2.131506 2.131360 0.000000 5 H 2.131506 2.514557 3.120395 1.098216 0.000000 6 H 2.131360 3.120394 2.514011 1.098263 1.848037 7 C 2.881943 3.011677 2.815746 3.506203 4.077490 8 H 2.665197 2.547366 3.008803 3.167745 3.470302 9 H 3.380493 3.320181 3.101382 4.280541 4.907950 10 C 3.266210 3.784069 3.041129 3.548372 4.238193 11 H 3.978586 4.555626 3.470179 4.355640 5.167946 12 C 3.548386 4.238192 3.590457 3.266160 3.783958 13 H 4.355681 5.167976 4.242181 3.978503 4.555448 14 C 3.506150 4.077356 3.934804 2.881911 3.011556 15 H 3.167643 3.470093 3.821660 2.665226 2.547374 16 H 4.280479 4.907778 4.762416 3.380437 3.319969 6 7 8 9 10 6 H 0.000000 7 C 3.934784 0.000000 8 H 3.821731 1.097960 0.000000 9 H 4.762365 1.097694 1.851551 0.000000 10 C 3.590375 1.336053 2.143372 2.130651 0.000000 11 H 4.242028 2.115343 3.115508 2.465658 1.105127 12 C 3.041095 2.477658 2.791768 3.473861 1.448970 13 H 3.470092 3.404464 3.864750 4.287560 2.157016 14 C 2.815843 3.004722 2.800211 4.100706 2.477658 15 H 3.008965 2.800210 2.208412 3.860299 2.791767 16 H 3.101511 4.100706 3.860300 5.195441 3.473861 11 12 13 14 15 11 H 0.000000 12 C 2.157016 0.000000 13 H 2.368173 1.105127 0.000000 14 C 3.404464 1.336053 2.115343 0.000000 15 H 3.864750 2.143372 3.115508 1.097960 0.000000 16 H 4.287560 2.130651 2.465658 1.097694 1.851551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766104 2.6610587 1.8639701 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 135.8514868520 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.797068867874E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.001835958 -0.000014730 -0.000073669 2 1 -0.000203866 0.000006916 -0.000046396 3 1 -0.000106483 0.000007974 0.000036729 4 6 -0.001835890 0.000013801 -0.000073727 5 1 -0.000203853 -0.000007011 -0.000046401 6 1 -0.000106468 -0.000008035 0.000036723 7 6 0.000645447 -0.000009141 -0.000219737 8 1 0.000006444 -0.000017326 -0.000105204 9 1 0.000073734 0.000001738 -0.000004435 10 6 0.001267782 -0.000017804 0.000316907 11 1 0.000152847 0.000009790 0.000095822 12 6 0.001267724 0.000018420 0.000316872 13 1 0.000152841 -0.000009712 0.000095797 14 6 0.000645517 0.000009488 -0.000219673 15 1 0.000006446 0.000017330 -0.000105172 16 1 0.000073736 -0.000001698 -0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835958 RMS 0.000485421 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 = 0.011575503 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 = 5.98529 # 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 -1.936649 -0.663990 -0.363246 2 1 0 -2.357735 -1.257674 0.459147 3 1 0 -1.509469 -1.257438 -1.182734 4 6 0 -1.936936 0.663070 -0.363343 5 1 0 -2.358277 1.256692 0.458964 6 1 0 -1.510014 1.256583 -1.182918 7 6 0 0.673511 -1.502534 0.595262 8 1 0 0.029333 -1.104835 1.390520 9 1 0 0.714156 -2.597876 0.535980 10 6 0 1.359263 -0.724166 -0.246591 11 1 0 1.989561 -1.183363 -1.029680 12 6 0 1.358889 0.724856 -0.246541 13 1 0 1.988954 1.184432 -1.029595 14 6 0 0.672732 1.502812 0.595363 15 1 0 0.028756 1.104726 1.390590 16 1 0 0.712812 2.598179 0.536156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098228 0.000000 3 H 1.098282 1.848061 0.000000 4 C 1.327061 2.131389 2.131310 0.000000 5 H 2.131389 2.514366 3.120336 1.098228 0.000000 6 H 2.131309 3.120336 2.514020 1.098282 1.848061 7 C 2.904278 3.044164 2.826083 3.524656 4.101664 8 H 2.671165 2.566886 3.002138 3.172970 3.485009 9 H 3.402247 3.352396 3.113721 4.297772 4.929855 10 C 3.298525 3.820833 3.064371 3.578125 4.271031 11 H 4.016094 4.595771 3.503160 4.389841 5.203233 12 C 3.578140 4.271032 3.610183 3.298473 3.820722 13 H 4.389880 5.203262 4.269092 4.016008 4.595590 14 C 3.524604 4.101532 3.942411 2.904247 3.044043 15 H 3.172872 3.484804 3.816799 2.671196 2.566895 16 H 4.297710 4.929684 4.770628 3.402191 3.352183 6 7 8 9 10 6 H 0.000000 7 C 3.942389 0.000000 8 H 3.816866 1.097982 0.000000 9 H 4.770576 1.097698 1.851592 0.000000 10 C 3.610100 1.335975 2.143304 2.130580 0.000000 11 H 4.268940 2.115253 3.115450 2.465521 1.105155 12 C 3.064334 2.477829 2.792034 3.473984 1.449021 13 H 3.503069 3.404458 3.864947 4.287422 2.156931 14 C 2.826180 3.005345 2.801082 4.101327 2.477829 15 H 3.002303 2.801082 2.209561 3.861268 2.792034 16 H 3.113849 4.101327 3.861268 5.196055 3.473984 11 12 13 14 15 11 H 0.000000 12 C 2.156931 0.000000 13 H 2.367795 1.105155 0.000000 14 C 3.404458 1.335975 2.115253 0.000000 15 H 3.864947 2.143304 3.115449 1.097982 0.000000 16 H 4.287422 2.130580 2.465521 1.097698 1.851592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836227 2.6181547 1.8410381 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 135.6165904500 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.794487595202E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.001721985 -0.000017979 -0.000042002 2 1 -0.000195623 0.000008733 -0.000049781 3 1 -0.000095722 0.000009714 0.000044845 4 6 -0.001721942 0.000017106 -0.000042062 5 1 -0.000195613 -0.000008825 -0.000049786 6 1 -0.000095710 -0.000009768 0.000044838 7 6 0.000576509 0.000000869 -0.000251702 8 1 0.000004703 -0.000017212 -0.000110104 9 1 0.000065002 0.000001926 -0.000008175 10 6 0.001220793 -0.000022478 0.000317390 11 1 0.000146276 0.000010549 0.000099546 12 6 0.001220746 0.000023068 0.000317361 13 1 0.000146273 -0.000010476 0.000099522 14 6 0.000576584 -0.000000553 -0.000251641 15 1 0.000004704 0.000017216 -0.000110074 16 1 0.000065005 -0.000001890 -0.000008175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721985 RMS 0.000458927 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 = 0.013793818 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23472 # 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 -1.955357 -0.663948 -0.363558 2 1 0 -2.384388 -1.257595 0.454762 3 1 0 -1.519997 -1.257441 -1.178727 4 6 0 -1.955643 0.663018 -0.363655 5 1 0 -2.384930 1.256601 0.454578 6 1 0 -1.520541 1.256580 -1.178912 7 6 0 0.679631 -1.502814 0.592326 8 1 0 0.025979 -1.105369 1.379977 9 1 0 0.722498 -2.598148 0.534394 10 6 0 1.372725 -0.724184 -0.243137 11 1 0 2.011329 -1.183185 -1.019620 12 6 0 1.372350 0.724881 -0.243087 13 1 0 2.010720 1.184264 -1.019536 14 6 0 0.678853 1.503095 0.592427 15 1 0 0.025404 1.105258 1.380050 16 1 0 0.721154 2.598455 0.534571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 H 1.098304 1.848096 0.000000 4 C 1.326966 2.131287 2.131266 0.000000 5 H 2.131287 2.514196 3.120289 1.098241 0.000000 6 H 2.131265 3.120288 2.514021 1.098304 1.848096 7 C 2.925845 3.076893 2.834643 3.542513 4.126122 8 H 2.675903 2.586323 2.993348 3.177148 3.499678 9 H 3.423208 3.384696 3.124270 4.314410 4.951925 10 C 3.330804 3.858431 3.086670 3.607892 4.304681 11 H 4.053964 4.636990 3.535689 4.424435 5.239552 12 C 3.607907 4.304682 3.629145 3.330751 3.858318 13 H 4.424473 5.239581 4.295723 4.053877 4.636808 14 C 3.542463 4.125992 3.948733 2.925815 3.076772 15 H 3.177054 3.499476 3.810243 2.675936 2.586332 16 H 4.314350 4.951756 4.777665 3.423152 3.384484 6 7 8 9 10 6 H 0.000000 7 C 3.948708 0.000000 8 H 3.810307 1.098007 0.000000 9 H 4.777611 1.097702 1.851631 0.000000 10 C 3.629062 1.335905 2.143251 2.130514 0.000000 11 H 4.295572 2.115172 3.115403 2.465394 1.105180 12 C 3.086632 2.477983 2.792287 3.474090 1.449065 13 H 3.535596 3.404451 3.865137 4.287290 2.156852 14 C 2.834739 3.005909 2.801886 4.101886 2.477983 15 H 2.993515 2.801886 2.210627 3.862161 2.792287 16 H 3.124396 4.101886 3.862161 5.196603 3.474090 11 12 13 14 15 11 H 0.000000 12 C 2.156852 0.000000 13 H 2.367449 1.105180 0.000000 14 C 3.404451 1.335905 2.115172 0.000000 15 H 3.865137 2.143251 3.115403 1.098007 0.000000 16 H 4.287290 2.130514 2.465394 1.097702 1.851631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914895 2.5768083 1.8186296 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 135.3894505406 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.792033814618E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=8.95D-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 -0.001619222 -0.000022054 -0.000014689 2 1 -0.000188184 0.000011067 -0.000054842 3 1 -0.000085899 0.000011986 0.000054036 4 6 -0.001619205 0.000021232 -0.000014751 5 1 -0.000188176 -0.000011159 -0.000054849 6 1 -0.000085889 -0.000012032 0.000054029 7 6 0.000517696 0.000009772 -0.000279023 8 1 0.000003817 -0.000017220 -0.000114538 9 1 0.000057650 0.000002140 -0.000011241 10 6 0.001174610 -0.000027082 0.000317388 11 1 0.000139490 0.000011321 0.000102928 12 6 0.001174573 0.000027646 0.000317363 13 1 0.000139491 -0.000011252 0.000102906 14 6 0.000517776 -0.000009482 -0.000278965 15 1 0.000003816 0.000017224 -0.000114511 16 1 0.000057655 -0.000002108 -0.000011241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619222 RMS 0.000435206 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 = 0.016412491 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 = 6.48416 # 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 -1.973817 -0.663910 -0.363586 2 1 0 -2.411787 -1.257526 0.450029 3 1 0 -1.529361 -1.257440 -1.173841 4 6 0 -1.974103 0.662972 -0.363684 5 1 0 -2.412328 1.256519 0.449844 6 1 0 -1.529905 1.256573 -1.174027 7 6 0 0.685371 -1.503069 0.588987 8 1 0 0.022047 -1.105865 1.368672 9 1 0 0.730294 -2.598392 0.532351 10 6 0 1.386339 -0.724199 -0.239554 11 1 0 2.033578 -1.183020 -1.008996 12 6 0 1.385964 0.724903 -0.239505 13 1 0 2.032967 1.184110 -1.008914 14 6 0 0.684594 1.503353 0.589089 15 1 0 0.021474 1.105753 1.368746 16 1 0 0.728950 2.598703 0.532528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098256 0.000000 3 H 1.098331 1.848142 0.000000 4 C 1.326882 2.131199 2.131228 0.000000 5 H 2.131199 2.514046 3.120252 1.098256 0.000000 6 H 2.131227 3.120252 2.514014 1.098331 1.848141 7 C 2.946670 3.109983 2.841292 3.559792 4.150956 8 H 2.679461 2.605850 2.982316 3.180323 3.514440 9 H 3.443419 3.417216 3.132935 4.330489 4.974256 10 C 3.362984 3.896886 3.107820 3.637612 4.339169 11 H 4.092095 4.679271 3.567527 4.459329 5.276897 12 C 3.637627 4.339170 3.647162 3.362932 3.896773 13 H 4.459366 5.276926 4.321869 4.092007 4.679088 14 C 3.559743 4.150828 3.953670 2.946640 3.109862 15 H 3.180231 3.514242 3.801911 2.679496 2.605860 16 H 4.330429 4.974087 4.783462 3.443363 3.417005 6 7 8 9 10 6 H 0.000000 7 C 3.953644 0.000000 8 H 3.801972 1.098034 0.000000 9 H 4.783407 1.097706 1.851670 0.000000 10 C 3.647078 1.335842 2.143211 2.130453 0.000000 11 H 4.321720 2.115099 3.115368 2.465274 1.105204 12 C 3.107781 2.478122 2.792528 3.474184 1.449102 13 H 3.567432 3.404443 3.865321 4.287164 2.156777 14 C 2.841388 3.006423 2.802631 4.102392 2.478122 15 H 2.982486 2.802631 2.211619 3.862988 2.792528 16 H 3.133061 4.102392 3.862988 5.197095 3.474184 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 H 2.367130 1.105204 0.000000 14 C 3.404443 1.335842 2.115099 0.000000 15 H 3.865320 2.143211 3.115367 1.098034 0.000000 16 H 4.287164 2.130453 2.465274 1.097706 1.851670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1001903 2.5369855 1.7967524 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 135.1701301959 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.789693760330E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=1.87D-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 -0.001525414 -0.000027246 0.000009402 2 1 -0.000181189 0.000014073 -0.000061829 3 1 -0.000077045 0.000014942 0.000064708 4 6 -0.001525418 0.000026470 0.000009341 5 1 -0.000181181 -0.000014165 -0.000061836 6 1 -0.000077036 -0.000014980 0.000064701 7 6 0.000466707 0.000017904 -0.000302912 8 1 0.000003604 -0.000017301 -0.000118588 9 1 0.000051337 0.000002370 -0.000013818 10 6 0.001129393 -0.000031600 0.000317024 11 1 0.000132568 0.000012094 0.000106029 12 6 0.001129365 0.000032141 0.000317004 13 1 0.000132572 -0.000012030 0.000106010 14 6 0.000466792 -0.000017636 -0.000302856 15 1 0.000003601 0.000017307 -0.000118564 16 1 0.000051343 -0.000002342 -0.000013816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525418 RMS 0.000413722 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 = 0.019569471 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 = 6.73360 # 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 -1.992011 -0.663878 -0.363336 2 1 0 -2.440027 -1.257469 0.444833 3 1 0 -1.537408 -1.257434 -1.167966 4 6 0 -1.992297 0.662930 -0.363435 5 1 0 -2.440568 1.256448 0.444647 6 1 0 -1.537952 1.256562 -1.168154 7 6 0 0.690751 -1.503301 0.585259 8 1 0 0.017579 -1.106327 1.356619 9 1 0 0.737583 -2.598611 0.529876 10 6 0 1.400061 -0.724212 -0.235851 11 1 0 2.056224 -1.182867 -0.997829 12 6 0 1.399687 0.724922 -0.235801 13 1 0 2.055612 1.183968 -0.997749 14 6 0 0.689974 1.503588 0.585362 15 1 0 0.017008 1.106213 1.356696 16 1 0 0.736240 2.598927 0.530053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098274 0.000000 3 H 1.098363 1.848200 0.000000 4 C 1.326808 2.131124 2.131195 0.000000 5 H 2.131124 2.513916 3.120228 1.098274 0.000000 6 H 2.131195 3.120227 2.513997 1.098363 1.848200 7 C 2.966761 3.143552 2.845864 3.576496 4.176259 8 H 2.681876 2.625648 2.968897 3.182524 3.529431 9 H 3.462903 3.450087 3.139587 4.346021 4.996938 10 C 3.395003 3.936238 3.127601 3.667224 4.374531 11 H 4.130391 4.722617 3.598429 4.494434 5.315273 12 C 3.667239 4.374533 3.664041 3.394950 3.936126 13 H 4.494470 5.315301 4.347322 4.130303 4.722435 14 C 3.576448 4.176133 3.957100 2.966732 3.143433 15 H 3.182435 3.529236 3.791696 2.681913 2.625659 16 H 4.345962 4.996771 4.787929 3.462848 3.449877 6 7 8 9 10 6 H 0.000000 7 C 3.957072 0.000000 8 H 3.791754 1.098064 0.000000 9 H 4.787873 1.097709 1.851709 0.000000 10 C 3.663957 1.335786 2.143182 2.130396 0.000000 11 H 4.347174 2.115033 3.115342 2.465163 1.105226 12 C 3.127562 2.478248 2.792758 3.474265 1.449135 13 H 3.598334 3.404435 3.865498 4.287044 2.156708 14 C 2.845961 3.006890 2.803321 4.102851 2.478248 15 H 2.969069 2.803321 2.212540 3.863753 2.792758 16 H 3.139713 4.102851 3.863753 5.197538 3.474265 11 12 13 14 15 11 H 0.000000 12 C 2.156708 0.000000 13 H 2.366836 1.105226 0.000000 14 C 3.404435 1.335786 2.115033 0.000000 15 H 3.865498 2.143182 3.115342 1.098064 0.000000 16 H 4.287044 2.130396 2.465163 1.097709 1.851708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097204 2.4986621 1.7754163 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 134.9587856032 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.787455828601E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 -0.001438936 -0.000033908 0.000031089 2 1 -0.000174261 0.000017944 -0.000071092 3 1 -0.000069305 0.000018777 0.000077326 4 6 -0.001438963 0.000033173 0.000031029 5 1 -0.000174255 -0.000018036 -0.000071100 6 1 -0.000069297 -0.000018809 0.000077318 7 6 0.000421916 0.000025453 -0.000324260 8 1 0.000003931 -0.000017428 -0.000122304 9 1 0.000045825 0.000002609 -0.000016039 10 6 0.001085232 -0.000036034 0.000316404 11 1 0.000125565 0.000012863 0.000108892 12 6 0.001085213 0.000036550 0.000316389 13 1 0.000125571 -0.000012804 0.000108876 14 6 0.000422007 -0.000025204 -0.000324207 15 1 0.000003927 0.000017435 -0.000122283 16 1 0.000045832 -0.000002583 -0.000016037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438963 RMS 0.000394119 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 = 0.023465914 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 = 6.98304 # 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 -2.009914 -0.663850 -0.362812 2 1 0 -2.469210 -1.257421 0.439043 3 1 0 -1.543969 -1.257422 -1.160969 4 6 0 -2.010200 0.662893 -0.362912 5 1 0 -2.469752 1.256386 0.438856 6 1 0 -1.544513 1.256547 -1.161158 7 6 0 0.695782 -1.503512 0.581153 8 1 0 0.012616 -1.106754 1.343834 9 1 0 0.744393 -2.598809 0.526987 10 6 0 1.413851 -0.724223 -0.232035 11 1 0 2.079188 -1.182727 -0.986139 12 6 0 1.413477 0.724940 -0.231985 13 1 0 2.078575 1.183839 -0.986059 14 6 0 0.695006 1.503802 0.581256 15 1 0 0.012047 1.106639 1.343912 16 1 0 0.743051 2.599128 0.527165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098295 0.000000 3 H 1.098402 1.848272 0.000000 4 C 1.326743 2.131063 2.131168 0.000000 5 H 2.131063 2.513807 3.120216 1.098295 0.000000 6 H 2.131168 3.120215 2.513969 1.098402 1.848272 7 C 2.986116 3.177724 2.848163 3.592618 4.202129 8 H 2.683176 2.645904 2.952913 3.183774 3.544795 9 H 3.481668 3.483432 3.144060 4.361009 5.020062 10 C 3.426793 3.976532 3.145778 3.696667 4.410814 11 H 4.168755 4.767037 3.628141 4.529660 5.354692 12 C 3.696682 4.410815 3.679573 3.426741 3.976421 13 H 4.529694 5.354719 4.371861 4.168667 4.766857 14 C 3.592572 4.202005 3.958878 2.986088 3.177607 15 H 3.183687 3.544602 3.779471 2.683215 2.645917 16 H 4.360951 5.019896 4.790954 3.481614 3.483225 6 7 8 9 10 6 H 0.000000 7 C 3.958850 0.000000 8 H 3.779528 1.098096 0.000000 9 H 4.790897 1.097713 1.851746 0.000000 10 C 3.679489 1.335735 2.143164 2.130343 0.000000 11 H 4.371715 2.114975 3.115327 2.465059 1.105247 12 C 3.145739 2.478362 2.792977 3.474337 1.449163 13 H 3.628046 3.404427 3.865670 4.286931 2.156643 14 C 2.848261 3.007314 2.803959 4.103267 2.478362 15 H 2.953088 2.803959 2.213393 3.864459 2.792977 16 H 3.144187 4.103267 3.864459 5.197937 3.474337 11 12 13 14 15 11 H 0.000000 12 C 2.156643 0.000000 13 H 2.366565 1.105247 0.000000 14 C 3.404427 1.335735 2.114975 0.000000 15 H 3.865670 2.143164 3.115327 1.098096 0.000000 16 H 4.286931 2.130343 2.465059 1.097713 1.851746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200851 2.4618240 1.7546342 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 134.7556626026 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.785309744657E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.001358669 -0.000042472 0.000050930 2 1 -0.000166970 0.000022922 -0.000083078 3 1 -0.000062952 0.000023739 0.000092414 4 6 -0.001358717 0.000041776 0.000050873 5 1 -0.000166963 -0.000023016 -0.000083086 6 1 -0.000062944 -0.000023763 0.000092406 7 6 0.000382213 0.000032515 -0.000343668 8 1 0.000004692 -0.000017573 -0.000125689 9 1 0.000040949 0.000002848 -0.000018004 10 6 0.001042176 -0.000040366 0.000315584 11 1 0.000118527 0.000013617 0.000111524 12 6 0.001042167 0.000040859 0.000315573 13 1 0.000118536 -0.000013563 0.000111511 14 6 0.000382308 -0.000032283 -0.000343619 15 1 0.000004688 0.000017583 -0.000125671 16 1 0.000040958 -0.000002825 -0.000018001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358717 RMS 0.000376177 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 = 0.028371509 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23247 # 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 -2.027498 -0.663826 -0.362015 2 1 0 -2.499440 -1.257385 0.432507 3 1 0 -1.548869 -1.257404 -1.152692 4 6 0 -2.027785 0.662860 -0.362115 5 1 0 -2.499983 1.256334 0.432318 6 1 0 -1.549414 1.256525 -1.152883 7 6 0 0.700475 -1.503703 0.576676 8 1 0 0.007200 -1.107148 1.330337 9 1 0 0.750743 -2.598987 0.523699 10 6 0 1.427665 -0.724232 -0.228115 11 1 0 2.102388 -1.182597 -0.973947 12 6 0 1.427290 0.724956 -0.228066 13 1 0 2.101775 1.183720 -0.973868 14 6 0 0.699701 1.503996 0.576780 15 1 0 0.006633 1.107032 1.330416 16 1 0 0.749402 2.599309 0.523878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098320 0.000000 3 H 1.098449 1.848362 0.000000 4 C 1.326685 2.131014 2.131146 0.000000 5 H 2.131014 2.513719 3.120217 1.098321 0.000000 6 H 2.131146 3.120217 2.513930 1.098449 1.848362 7 C 3.004725 3.212618 2.847969 3.608147 4.228661 8 H 2.683391 2.666817 2.934171 3.184099 3.560682 9 H 3.499708 3.517371 3.146163 4.375445 5.043716 10 C 3.458283 4.017813 3.162098 3.725870 4.448059 11 H 4.207082 4.812538 3.656394 4.564906 5.395163 12 C 3.725885 4.448060 3.693536 3.458232 4.017704 13 H 4.564940 5.395189 4.395255 4.206994 4.812360 14 C 3.608101 4.228538 3.958847 3.004698 3.212503 15 H 3.184014 3.560492 3.765099 2.683432 2.666832 16 H 4.375389 5.043551 4.792408 3.499655 3.517167 6 7 8 9 10 6 H 0.000000 7 C 3.958817 0.000000 8 H 3.765154 1.098131 0.000000 9 H 4.792350 1.097716 1.851784 0.000000 10 C 3.693453 1.335690 2.143156 2.130294 0.000000 11 H 4.395110 2.114923 3.115322 2.464964 1.105267 12 C 3.162060 2.478465 2.793185 3.474401 1.449188 13 H 3.656300 3.404419 3.865835 4.286824 2.156584 14 C 2.848068 3.007699 2.804546 4.103643 2.478465 15 H 2.934349 2.804546 2.214180 3.865108 2.793184 16 H 3.146291 4.103643 3.865109 5.198296 3.474401 11 12 13 14 15 11 H 0.000000 12 C 2.156584 0.000000 13 H 2.366317 1.105267 0.000000 14 C 3.404419 1.335690 2.114923 0.000000 15 H 3.865835 2.143156 3.115321 1.098131 0.000000 16 H 4.286824 2.130294 2.464964 1.097716 1.851784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1312946 2.4264663 1.7344225 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 134.5610843117 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.783246011101E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=8.07D-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 -0.001283878 -0.000053444 0.000069272 2 1 -0.000158793 0.000029292 -0.000098306 3 1 -0.000058415 0.000030116 0.000110531 4 6 -0.001283945 0.000052784 0.000069218 5 1 -0.000158785 -0.000029387 -0.000098314 6 1 -0.000058406 -0.000030132 0.000110524 7 6 0.000346895 0.000039108 -0.000361468 8 1 0.000005798 -0.000017704 -0.000128679 9 1 0.000036600 0.000003077 -0.000019779 10 6 0.001000256 -0.000044555 0.000314551 11 1 0.000111506 0.000014339 0.000113889 12 6 0.001000256 0.000045026 0.000314547 13 1 0.000111517 -0.000014290 0.000113879 14 6 0.000346991 -0.000038890 -0.000361424 15 1 0.000005794 0.000017716 -0.000128666 16 1 0.000036610 -0.000003056 -0.000019776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283945 RMS 0.000359778 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 = 0.034616500 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 = 7.48190 # 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 -2.044730 -0.663805 -0.360947 2 1 0 -2.530813 -1.257359 0.425049 3 1 0 -1.551936 -1.257378 -1.142958 4 6 0 -2.045018 0.662830 -0.361048 5 1 0 -2.531357 1.256293 0.424859 6 1 0 -1.552483 1.256498 -1.143150 7 6 0 0.704840 -1.503875 0.571840 8 1 0 0.001383 -1.107509 1.316161 9 1 0 0.756647 -2.599145 0.520023 10 6 0 1.441456 -0.724240 -0.224103 11 1 0 2.125732 -1.182478 -0.961286 12 6 0 1.441082 0.724971 -0.224053 13 1 0 2.125120 1.183612 -0.961208 14 6 0 0.704067 1.504170 0.571945 15 1 0 0.000817 1.107391 1.316241 16 1 0 0.755307 2.599471 0.520202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098351 0.000000 3 H 1.098506 1.848472 0.000000 4 C 1.326635 2.130979 2.131129 0.000000 5 H 2.130979 2.513652 3.120234 1.098351 0.000000 6 H 2.131129 3.120233 2.513876 1.098506 1.848472 7 C 3.022573 3.248349 2.845054 3.623066 4.255949 8 H 2.682563 2.688597 2.912478 3.183533 3.577255 9 H 3.517010 3.552014 3.145696 4.389316 5.067981 10 C 3.489395 4.060116 3.176308 3.754759 4.486303 11 H 4.245254 4.859110 3.682915 4.600066 5.436680 12 C 3.754774 4.486304 3.705705 3.489344 4.060008 13 H 4.600098 5.436705 4.417262 4.245168 4.858934 14 C 3.623022 4.255828 3.956841 3.022548 3.248237 15 H 3.183450 3.577068 3.748444 2.682605 2.688613 16 H 4.389260 5.067819 4.792156 3.516959 3.551814 6 7 8 9 10 6 H 0.000000 7 C 3.956811 0.000000 8 H 3.748498 1.098167 0.000000 9 H 4.792098 1.097719 1.851820 0.000000 10 C 3.705623 1.335649 2.143156 2.130248 0.000000 11 H 4.417119 2.114878 3.115324 2.464877 1.105285 12 C 3.176270 2.478558 2.793381 3.474457 1.449211 13 H 3.682821 3.404411 3.865992 4.286726 2.156530 14 C 2.845155 3.008045 2.805083 4.103981 2.478558 15 H 2.912658 2.805083 2.214900 3.865702 2.793380 16 H 3.145825 4.103981 3.865702 5.198617 3.474457 11 12 13 14 15 11 H 0.000000 12 C 2.156529 0.000000 13 H 2.366090 1.105285 0.000000 14 C 3.404411 1.335649 2.114878 0.000000 15 H 3.865992 2.143156 3.115324 1.098167 0.000000 16 H 4.286725 2.130248 2.464877 1.097719 1.851820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433572 2.3925885 1.7147997 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 134.3754140944 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.781255513500E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.001214158 -0.000067370 0.000086251 2 1 -0.000149099 0.000037367 -0.000117311 3 1 -0.000056289 0.000038225 0.000132212 4 6 -0.001214243 0.000066745 0.000086201 5 1 -0.000149088 -0.000037464 -0.000117319 6 1 -0.000056277 -0.000038234 0.000132207 7 6 0.000315597 0.000045178 -0.000377706 8 1 0.000007166 -0.000017778 -0.000131133 9 1 0.000032708 0.000003286 -0.000021406 10 6 0.000959481 -0.000048508 0.000313214 11 1 0.000104562 0.000015000 0.000115889 12 6 0.000959489 0.000048957 0.000313216 13 1 0.000104574 -0.000014956 0.000115884 14 6 0.000315695 -0.000044974 -0.000377669 15 1 0.000007161 0.000017793 -0.000131126 16 1 0.000032719 -0.000003268 -0.000021403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214243 RMS 0.000344892 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 = 0.042559950 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 = 7.73133 # 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 -2.061579 -0.663787 -0.359614 2 1 0 -2.563409 -1.257345 0.416472 3 1 0 -1.553019 -1.257343 -1.131577 4 6 0 -2.061867 0.662803 -0.359715 5 1 0 -2.563954 1.256262 0.416280 6 1 0 -1.553567 1.256462 -1.131770 7 6 0 0.708891 -1.504029 0.566665 8 1 0 -0.004766 -1.107836 1.301362 9 1 0 0.762118 -2.599287 0.515974 10 6 0 1.455176 -0.724248 -0.220012 11 1 0 2.149116 -1.182370 -0.948203 12 6 0 1.454802 0.724984 -0.219963 13 1 0 2.148504 1.183514 -0.948125 14 6 0 0.708118 1.504327 0.566770 15 1 0 -0.005332 1.107717 1.301442 16 1 0 0.760780 2.599616 0.516153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.098576 1.848605 0.000000 4 C 1.326591 2.130958 2.131117 0.000000 5 H 2.130958 2.513607 3.120266 1.098387 0.000000 6 H 2.131117 3.120266 2.513805 1.098575 1.848605 7 C 3.039654 3.285020 2.839210 3.637367 4.284079 8 H 2.680765 2.711464 2.887669 3.182139 3.594687 9 H 3.533564 3.587455 3.142466 4.402607 5.092931 10 C 3.520044 4.103453 3.188163 3.783255 4.525560 11 H 4.283143 4.906715 3.707432 4.635015 5.479213 12 C 3.783269 4.525561 3.715865 3.519995 4.103348 13 H 4.635047 5.479237 4.437647 4.283059 4.906543 14 C 3.637324 4.283960 3.952713 3.039630 3.284911 15 H 3.182056 3.594502 3.729400 2.680807 2.711481 16 H 4.402553 5.092771 4.790074 3.533514 3.587260 6 7 8 9 10 6 H 0.000000 7 C 3.952683 0.000000 8 H 3.729454 1.098205 0.000000 9 H 4.790016 1.097722 1.851856 0.000000 10 C 3.715784 1.335613 2.143164 2.130206 0.000000 11 H 4.437507 2.114838 3.115334 2.464798 1.105302 12 C 3.188126 2.478642 2.793564 3.474506 1.449232 13 H 3.707341 3.404403 3.866142 4.286634 2.156480 14 C 2.839312 3.008355 2.805570 4.104283 2.478642 15 H 2.887850 2.805570 2.215553 3.866240 2.793564 16 H 3.142597 4.104283 3.866240 5.198902 3.474506 11 12 13 14 15 11 H 0.000000 12 C 2.156480 0.000000 13 H 2.365884 1.105302 0.000000 14 C 3.404403 1.335613 2.114838 0.000000 15 H 3.866141 2.143163 3.115334 1.098205 0.000000 16 H 4.286634 2.130206 2.464798 1.097722 1.851856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562706 2.3601877 1.6957843 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 134.1989952845 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.779329376466E-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=1.55D-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 -0.001149390 -0.000084774 0.000101793 2 1 -0.000137138 0.000047449 -0.000140533 3 1 -0.000057335 0.000048363 0.000157847 4 6 -0.001149492 0.000084181 0.000101754 5 1 -0.000137122 -0.000047546 -0.000140540 6 1 -0.000057319 -0.000048365 0.000157843 7 6 0.000288263 0.000050586 -0.000392111 8 1 0.000008708 -0.000017736 -0.000132813 9 1 0.000029243 0.000003461 -0.000022901 10 6 0.000919844 -0.000052075 0.000311365 11 1 0.000097774 0.000015553 0.000117357 12 6 0.000919861 0.000052506 0.000311376 13 1 0.000097789 -0.000015516 0.000117358 14 6 0.000288357 -0.000050395 -0.000392084 15 1 0.000008702 0.000017754 -0.000132814 16 1 0.000029255 -0.000003444 -0.000022897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149492 RMS 0.000331555 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 = 0.052517030 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98076 # 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 -2.078017 -0.663772 -0.358027 2 1 0 -2.597271 -1.257344 0.406560 3 1 0 -1.552015 -1.257296 -1.118358 4 6 0 -2.078306 0.662780 -0.358129 5 1 0 -2.597819 1.256242 0.406367 6 1 0 -1.552564 1.256417 -1.118552 7 6 0 0.712649 -1.504165 0.561179 8 1 0 -0.011152 -1.108130 1.286030 9 1 0 0.767173 -2.599411 0.511571 10 6 0 1.468770 -0.724254 -0.215862 11 1 0 2.172417 -1.182272 -0.934767 12 6 0 1.468397 0.724997 -0.215812 13 1 0 2.171806 1.183427 -0.934688 14 6 0 0.711877 1.504465 0.561285 15 1 0 -0.011718 1.108008 1.286109 16 1 0 0.765838 2.599743 0.511752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098429 0.000000 3 H 1.098659 1.848766 0.000000 4 C 1.326552 2.130950 2.131108 0.000000 5 H 2.130950 2.513586 3.120316 1.098429 0.000000 6 H 2.131108 3.120315 2.513713 1.098659 1.848766 7 C 3.055980 3.322709 2.830281 3.651055 4.313120 8 H 2.678117 2.735644 2.859648 3.180017 3.613158 9 H 3.549367 3.623763 3.136331 4.415317 5.118623 10 C 3.550150 4.147805 3.197464 3.811280 4.565817 11 H 4.320608 4.955272 3.729708 4.669623 5.522694 12 C 3.811294 4.565817 3.723838 3.550103 4.147703 13 H 4.669655 5.522717 4.456199 4.320526 4.955104 14 C 3.651013 4.313002 3.946357 3.055958 3.322604 15 H 3.179934 3.612974 3.707916 2.678159 2.735660 16 H 4.415264 5.118465 4.786069 3.549321 3.623574 6 7 8 9 10 6 H 0.000000 7 C 3.946327 0.000000 8 H 3.707970 1.098243 0.000000 9 H 4.786010 1.097724 1.851890 0.000000 10 C 3.723757 1.335580 2.143177 2.130167 0.000000 11 H 4.456059 2.114804 3.115350 2.464728 1.105316 12 C 3.197429 2.478716 2.793734 3.474549 1.449252 13 H 3.729620 3.404395 3.866281 4.286551 2.156436 14 C 2.830384 3.008630 2.806008 4.104550 2.478716 15 H 2.859830 2.806008 2.216138 3.866722 2.793734 16 H 3.136464 4.104550 3.866722 5.199154 3.474549 11 12 13 14 15 11 H 0.000000 12 C 2.156436 0.000000 13 H 2.365699 1.105316 0.000000 14 C 3.404395 1.335580 2.114804 0.000000 15 H 3.866280 2.143177 3.115350 1.098243 0.000000 16 H 4.286551 2.130167 2.464728 1.097724 1.851890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700127 2.3292470 1.6773898 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 134.0320532863 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.777459061276E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 -0.001089722 -0.000106006 0.000115602 2 1 -0.000122101 0.000059746 -0.000168123 3 1 -0.000062418 0.000060724 0.000187471 4 6 -0.001089837 0.000105439 0.000115571 5 1 -0.000122081 -0.000059841 -0.000168125 6 1 -0.000062397 -0.000060721 0.000187472 7 6 0.000265132 0.000055116 -0.000404036 8 1 0.000010329 -0.000017502 -0.000133382 9 1 0.000026199 0.000003586 -0.000024255 10 6 0.000881306 -0.000055041 0.000308673 11 1 0.000091243 0.000015938 0.000118047 12 6 0.000881333 0.000055455 0.000308694 13 1 0.000091256 -0.000015906 0.000118055 14 6 0.000265221 -0.000054939 -0.000404022 15 1 0.000010327 0.000017524 -0.000133391 16 1 0.000026212 -0.000003571 -0.000024250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089837 RMS 0.000319849 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 = 0.064661245 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 = 8.23018 # 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 -2.094032 -0.663759 -0.356212 2 1 0 -2.632397 -1.257355 0.395093 3 1 0 -1.548901 -1.257236 -1.103130 4 6 0 -2.094322 0.662759 -0.356314 5 1 0 -2.632946 1.256235 0.394900 6 1 0 -1.549452 1.256359 -1.103324 7 6 0 0.716152 -1.504283 0.555430 8 1 0 -0.017645 -1.108389 1.270296 9 1 0 0.771842 -2.599519 0.506848 10 6 0 1.482185 -0.724261 -0.211675 11 1 0 2.195494 -1.182185 -0.921074 12 6 0 1.481813 0.725010 -0.211625 13 1 0 2.194886 1.183350 -0.920994 14 6 0 0.715381 1.504586 0.555536 15 1 0 -0.018212 1.108265 1.270374 16 1 0 0.770509 2.599854 0.507030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098477 0.000000 3 H 1.098758 1.848956 0.000000 4 C 1.326518 2.130956 2.131102 0.000000 5 H 2.130956 2.513590 3.120382 1.098477 0.000000 6 H 2.131102 3.120382 2.513594 1.098758 1.848956 7 C 3.071597 3.361467 2.818212 3.664166 4.343119 8 H 2.674809 2.761358 2.828436 3.177327 3.632845 9 H 3.564446 3.660975 3.127236 4.427461 5.145091 10 C 3.579648 4.193107 3.204097 3.838769 4.607016 11 H 4.357507 5.004646 3.749569 4.703753 5.567002 12 C 3.838783 4.607017 3.729518 3.579602 4.193008 13 H 4.703786 5.567026 4.472758 4.357428 5.004483 14 C 3.664124 4.343003 3.937741 3.071575 3.361365 15 H 3.177245 3.632663 3.684037 2.674851 2.761374 16 H 4.427410 5.144936 4.780107 3.564402 3.660792 6 7 8 9 10 6 H 0.000000 7 C 3.937711 0.000000 8 H 3.684092 1.098282 0.000000 9 H 4.780048 1.097727 1.851921 0.000000 10 C 3.729439 1.335550 2.143194 2.130131 0.000000 11 H 4.472620 2.114773 3.115370 2.464667 1.105329 12 C 3.204064 2.478782 2.793889 3.474588 1.449271 13 H 3.749485 3.404387 3.866407 4.286477 2.156398 14 C 2.818315 3.008870 2.806394 4.104783 2.478782 15 H 2.828617 2.806394 2.216654 3.867147 2.793888 16 H 3.127370 4.104783 3.867147 5.199374 3.474588 11 12 13 14 15 11 H 0.000000 12 C 2.156398 0.000000 13 H 2.365535 1.105329 0.000000 14 C 3.404387 1.335550 2.114773 0.000000 15 H 3.866407 2.143194 3.115370 1.098282 0.000000 16 H 4.286477 2.130131 2.464667 1.097727 1.851921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845298 2.2997198 1.6596177 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 133.8745569274 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.775636772707E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 -0.001035564 -0.000131044 0.000127131 2 1 -0.000103220 0.000074266 -0.000199690 3 1 -0.000072395 0.000075280 0.000220505 4 6 -0.001035686 0.000130509 0.000127109 5 1 -0.000103192 -0.000074363 -0.000199689 6 1 -0.000072366 -0.000075276 0.000220511 7 6 0.000246712 0.000058490 -0.000412428 8 1 0.000011940 -0.000016995 -0.000132419 9 1 0.000023608 0.000003641 -0.000025422 10 6 0.000843806 -0.000057134 0.000304670 11 1 0.000085075 0.000016082 0.000117644 12 6 0.000843840 0.000057531 0.000304701 13 1 0.000085090 -0.000016056 0.000117661 14 6 0.000246794 -0.000058323 -0.000412430 15 1 0.000011936 0.000017019 -0.000132438 16 1 0.000023622 -0.000003627 -0.000025416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035686 RMS 0.000309868 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 = 0.079489428 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 = 8.47960 # 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 -2.109637 -0.663748 -0.354207 2 1 0 -2.668714 -1.257380 0.381866 3 1 0 -1.543780 -1.257159 -1.085774 4 6 0 -2.109928 0.662740 -0.354309 5 1 0 -2.669265 1.256239 0.381673 6 1 0 -1.544332 1.256286 -1.085968 7 6 0 0.719459 -1.504385 0.549483 8 1 0 -0.024076 -1.108611 1.254340 9 1 0 0.776171 -2.599612 0.501851 10 6 0 1.495372 -0.724267 -0.207481 11 1 0 2.218198 -1.182108 -0.907251 12 6 0 1.495001 0.725022 -0.207431 13 1 0 2.217592 1.183283 -0.907168 14 6 0 0.718689 1.504690 0.549588 15 1 0 -0.024644 1.108486 1.254416 16 1 0 0.774840 2.599950 0.502033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098531 0.000000 3 H 1.098872 1.849174 0.000000 4 C 1.326488 2.130975 2.131097 0.000000 5 H 2.130975 2.513619 3.120463 1.098531 0.000000 6 H 2.131097 3.120462 2.513445 1.098872 1.849174 7 C 3.086602 3.401298 2.803112 3.676778 4.374090 8 H 2.671122 2.788809 2.794227 3.174305 3.653915 9 H 3.578867 3.699083 3.115270 4.439089 5.172336 10 C 3.608500 4.239240 3.208086 3.865686 4.649054 11 H 4.393712 5.054641 3.766959 4.737286 5.611966 12 C 3.865700 4.649055 3.732923 3.608457 4.239144 13 H 4.737320 5.611990 4.487268 4.393637 5.054484 14 C 3.676737 4.373976 3.926956 3.086581 3.401200 15 H 3.174221 3.653734 3.657942 2.671160 2.788823 16 H 4.439041 5.172185 4.772255 3.578826 3.698907 6 7 8 9 10 6 H 0.000000 7 C 3.926927 0.000000 8 H 3.657999 1.098319 0.000000 9 H 4.772196 1.097729 1.851950 0.000000 10 C 3.732844 1.335522 2.143213 2.130100 0.000000 11 H 4.487130 2.114746 3.115392 2.464615 1.105339 12 C 3.208054 2.478838 2.794025 3.474621 1.449289 13 H 3.766879 3.404378 3.866519 4.286412 2.156365 14 C 2.803215 3.009075 2.806727 4.104983 2.478838 15 H 2.794404 2.806727 2.217097 3.867513 2.794025 16 H 3.115404 4.104983 3.867513 5.199563 3.474621 11 12 13 14 15 11 H 0.000000 12 C 2.156365 0.000000 13 H 2.365391 1.105339 0.000000 14 C 3.404378 1.335522 2.114746 0.000000 15 H 3.866519 2.143213 3.115392 1.098319 0.000000 16 H 4.286412 2.130100 2.464615 1.097729 1.851950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997261 2.2715103 1.6424480 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 133.7260422499 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.773856216601E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.000987545 -0.000159224 0.000135575 2 1 -0.000080002 0.000090666 -0.000233971 3 1 -0.000087853 0.000091606 0.000255417 4 6 -0.000987671 0.000158715 0.000135566 5 1 -0.000079965 -0.000090758 -0.000233963 6 1 -0.000087816 -0.000091604 0.000255431 7 6 0.000233746 0.000060408 -0.000415825 8 1 0.000013471 -0.000016139 -0.000129473 9 1 0.000021531 0.000003611 -0.000026320 10 6 0.000807231 -0.000058061 0.000298775 11 1 0.000079379 0.000015910 0.000115803 12 6 0.000807275 0.000058445 0.000298820 13 1 0.000079390 -0.000015890 0.000115829 14 6 0.000233815 -0.000060253 -0.000415846 15 1 0.000013471 0.000016168 -0.000129504 16 1 0.000021544 -0.000003600 -0.000026314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987671 RMS 0.000301636 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 = 0.097579359 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 = 8.72903 # 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 -2.124883 -0.663739 -0.352068 2 1 0 -2.706074 -1.257418 0.366718 3 1 0 -1.536917 -1.257063 -1.066254 4 6 0 -2.125174 0.662722 -0.352169 5 1 0 -2.706626 1.256256 0.366526 6 1 0 -1.537470 1.256196 -1.066447 7 6 0 0.722657 -1.504469 0.543425 8 1 0 -0.030234 -1.108795 1.238392 9 1 0 0.780231 -2.599690 0.496645 10 6 0 1.508294 -0.724273 -0.203313 11 1 0 2.240377 -1.182042 -0.893451 12 6 0 1.507924 0.725035 -0.203262 13 1 0 2.239776 1.183226 -0.893365 14 6 0 0.721887 1.504777 0.543530 15 1 0 -0.030805 1.108669 1.238465 16 1 0 0.778903 2.600030 0.496828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098586 0.000000 3 H 1.099000 1.849415 0.000000 4 C 1.326461 2.131005 2.131089 0.000000 5 H 2.131005 2.513674 3.120553 1.098586 0.000000 6 H 2.131089 3.120553 2.513259 1.098999 1.849415 7 C 3.101164 3.442158 2.785310 3.689031 4.406005 8 H 2.667431 2.818159 2.757439 3.171266 3.676505 9 H 3.592758 3.738034 3.100722 4.450303 5.200329 10 C 3.636724 4.286032 3.209649 3.892044 4.691776 11 H 4.429134 5.105006 3.781989 4.770134 5.657356 12 C 3.892058 4.691777 3.734237 3.636683 4.285941 13 H 4.770170 5.657383 4.499812 4.429064 5.104855 14 C 3.688991 4.405894 3.914251 3.101144 3.442063 15 H 3.171180 3.676326 3.629985 2.667465 2.818169 16 H 4.450257 5.200183 4.762711 3.592718 3.737863 6 7 8 9 10 6 H 0.000000 7 C 3.914222 0.000000 8 H 3.630044 1.098354 0.000000 9 H 4.762652 1.097730 1.851975 0.000000 10 C 3.734158 1.335496 2.143231 2.130072 0.000000 11 H 4.499674 2.114721 3.115413 2.464573 1.105346 12 C 3.209618 2.478885 2.794141 3.474651 1.449307 13 H 3.781913 3.404368 3.866613 4.286357 2.156337 14 C 2.785411 3.009246 2.807005 4.105149 2.478885 15 H 2.757612 2.807005 2.217464 3.867816 2.794141 16 H 3.100856 4.105149 3.867816 5.199721 3.474651 11 12 13 14 15 11 H 0.000000 12 C 2.156337 0.000000 13 H 2.365269 1.105346 0.000000 14 C 3.404368 1.335496 2.114721 0.000000 15 H 3.866612 2.143231 3.115412 1.098354 0.000000 16 H 4.286357 2.130072 2.464573 1.097730 1.851975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154555 2.2444538 1.6258292 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 133.5854251118 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.772113652009E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000946443 -0.000188989 0.000139932 2 1 -0.000052523 0.000108094 -0.000268601 3 1 -0.000108779 0.000108747 0.000289527 4 6 -0.000946560 0.000188502 0.000139940 5 1 -0.000052478 -0.000108178 -0.000268585 6 1 -0.000108735 -0.000108751 0.000289553 7 6 0.000227097 0.000060624 -0.000412460 8 1 0.000014903 -0.000014889 -0.000124156 9 1 0.000020043 0.000003489 -0.000026825 10 6 0.000771438 -0.000057566 0.000290356 11 1 0.000074213 0.000015368 0.000112196 12 6 0.000771492 0.000057937 0.000290418 13 1 0.000074224 -0.000015353 0.000112233 14 6 0.000227148 -0.000060479 -0.000412510 15 1 0.000014904 0.000014921 -0.000124200 16 1 0.000020057 -0.000003478 -0.000026819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946560 RMS 0.000295007 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 = 0.118840871 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 = 8.97846 # 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 -2.139870 -0.663730 -0.349870 2 1 0 -2.744243 -1.257469 0.349570 3 1 0 -1.528763 -1.256949 -1.044662 4 6 0 -2.140162 0.662706 -0.349970 5 1 0 -2.744796 1.256285 0.349379 6 1 0 -1.529316 1.256088 -1.044853 7 6 0 0.725860 -1.504536 0.537366 8 1 0 -0.035879 -1.108938 1.222718 9 1 0 0.784127 -2.599752 0.491315 10 6 0 1.520938 -0.724279 -0.199203 11 1 0 2.261897 -1.181987 -0.879850 12 6 0 1.520569 0.725047 -0.199151 13 1 0 2.261301 1.183180 -0.879760 14 6 0 0.725091 1.504846 0.537469 15 1 0 -0.036453 1.108811 1.222786 16 1 0 0.782802 2.600095 0.491498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098639 0.000000 3 H 1.099135 1.849669 0.000000 4 C 1.326436 2.131042 2.131075 0.000000 5 H 2.131042 2.513753 3.120646 1.098639 0.000000 6 H 2.131075 3.120646 2.513037 1.099135 1.849669 7 C 3.115534 3.483952 2.765400 3.701133 4.438798 8 H 2.664211 2.849506 2.718754 3.168608 3.700707 9 H 3.606318 3.777725 3.084121 4.461262 5.229002 10 C 3.664407 4.333267 3.209238 3.917922 4.734983 11 H 4.463746 5.155445 3.794982 4.802269 5.702907 12 C 3.917937 4.734985 3.733848 3.664367 4.333179 13 H 4.802308 5.702936 4.510654 4.463681 5.155301 14 C 3.701093 4.438690 3.900065 3.115513 3.483859 15 H 3.168519 3.700529 3.600712 2.664238 2.849510 16 H 4.461218 5.228861 4.751832 3.606281 3.777561 6 7 8 9 10 6 H 0.000000 7 C 3.900036 0.000000 8 H 3.600775 1.098386 0.000000 9 H 4.751772 1.097732 1.851996 0.000000 10 C 3.733769 1.335471 2.143245 2.130048 0.000000 11 H 4.510514 2.114698 3.115430 2.464540 1.105349 12 C 3.209209 2.478923 2.794234 3.474677 1.449326 13 H 3.794911 3.404356 3.866685 4.286312 2.156315 14 C 2.765497 3.009382 2.807224 4.105283 2.478923 15 H 2.718919 2.807224 2.217749 3.868055 2.794234 16 H 3.084254 4.105283 3.868055 5.199848 3.474677 11 12 13 14 15 11 H 0.000000 12 C 2.156315 0.000000 13 H 2.365167 1.105349 0.000000 14 C 3.404356 1.335471 2.114698 0.000000 15 H 3.866685 2.143245 3.115430 1.098386 0.000000 16 H 4.286312 2.130048 2.464540 1.097732 1.851996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315172 2.2183039 1.6096701 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 133.4508523300 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.770408972512E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000912969 -0.000217795 0.000139122 2 1 -0.000021769 0.000125135 -0.000300100 3 1 -0.000134162 0.000125160 0.000319091 4 6 -0.000913081 0.000217328 0.000139141 5 1 -0.000021717 -0.000125205 -0.000300072 6 1 -0.000134114 -0.000125176 0.000319130 7 6 0.000227503 0.000059022 -0.000400536 8 1 0.000016270 -0.000013254 -0.000116265 9 1 0.000019229 0.000003278 -0.000026784 10 6 0.000736257 -0.000055488 0.000278830 11 1 0.000069588 0.000014431 0.000106600 12 6 0.000736319 0.000055852 0.000278908 13 1 0.000069595 -0.000014422 0.000106650 14 6 0.000227535 -0.000058886 -0.000400615 15 1 0.000016276 0.000013289 -0.000116323 16 1 0.000019240 -0.000003268 -0.000026778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913081 RMS 0.000289551 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 = 0.138360868 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22789 # 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 -2.154751 -0.663722 -0.347704 2 1 0 -2.782916 -1.257529 0.330461 3 1 0 -1.519948 -1.256818 -1.021245 4 6 0 -2.155044 0.662690 -0.347803 5 1 0 -2.783469 1.256322 0.330273 6 1 0 -1.520502 1.255964 -1.021433 7 6 0 0.729213 -1.504585 0.531429 8 1 0 -0.040746 -1.109038 1.207608 9 1 0 0.787995 -2.599799 0.485968 10 6 0 1.533314 -0.724286 -0.195187 11 1 0 2.282652 -1.181943 -0.866635 12 6 0 1.532947 0.725059 -0.195134 13 1 0 2.282061 1.183145 -0.866540 14 6 0 0.728444 1.504897 0.531531 15 1 0 -0.041325 1.108911 1.207670 16 1 0 0.786672 2.600145 0.486152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098683 0.000000 3 H 1.099270 1.849918 0.000000 4 C 1.326411 2.131081 2.131051 0.000000 5 H 2.131081 2.513851 3.120730 1.098683 0.000000 6 H 2.131051 3.120730 2.512782 1.099270 1.849918 7 C 3.130044 3.526538 2.744251 3.713363 4.472361 8 H 2.662014 2.882868 2.679116 3.166793 3.726550 9 H 3.619829 3.818020 3.066251 4.472190 5.258257 10 C 3.691714 4.380695 3.207549 3.943472 4.778445 11 H 4.497598 5.205643 3.806478 4.833735 5.748331 12 C 3.943490 4.778449 3.732354 3.691676 4.380610 13 H 4.833778 5.748364 4.520246 4.497539 5.205508 14 C 3.713324 4.472256 3.885029 3.130023 3.526447 15 H 3.166699 3.726372 3.570862 2.662032 2.882865 16 H 4.472148 5.258122 4.740138 3.619794 3.817862 6 7 8 9 10 6 H 0.000000 7 C 3.885001 0.000000 8 H 3.570929 1.098414 0.000000 9 H 4.740077 1.097732 1.852011 0.000000 10 C 3.732273 1.335446 2.143253 2.130029 0.000000 11 H 4.520103 2.114676 3.115442 2.464518 1.105350 12 C 3.207520 2.478950 2.794299 3.474699 1.449345 13 H 3.806413 3.404342 3.866733 4.286278 2.156300 14 C 2.744344 3.009483 2.807381 4.105381 2.478950 15 H 2.679270 2.807381 2.217948 3.868224 2.794299 16 H 3.066380 4.105381 3.868223 5.199944 3.474699 11 12 13 14 15 11 H 0.000000 12 C 2.156300 0.000000 13 H 2.365088 1.105350 0.000000 14 C 3.404342 1.335446 2.114676 0.000000 15 H 3.866733 2.143253 3.115442 1.098414 0.000000 16 H 4.286278 2.130029 2.464518 1.097732 1.852011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476585 2.1927351 1.5938403 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 133.3196676504 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.768746276802E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000887434 -0.000242316 0.000132238 2 1 0.000010137 0.000139894 -0.000324296 3 1 -0.000161720 0.000138868 0.000339874 4 6 -0.000887526 0.000241864 0.000132278 5 1 0.000010195 -0.000139946 -0.000324256 6 1 -0.000161668 -0.000138900 0.000339924 7 6 0.000235168 0.000055666 -0.000378717 8 1 0.000017640 -0.000011313 -0.000105909 9 1 0.000019144 0.000002996 -0.000026031 10 6 0.000701550 -0.000051816 0.000263804 11 1 0.000065454 0.000013123 0.000098979 12 6 0.000701618 0.000052168 0.000263898 13 1 0.000065458 -0.000013117 0.000099039 14 6 0.000235180 -0.000055533 -0.000378824 15 1 0.000017647 0.000011350 -0.000105976 16 1 0.000019156 -0.000002987 -0.000026026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887526 RMS 0.000284525 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 = 0.158232546 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 = 9.47733 # 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 -2.169719 -0.663713 -0.345673 2 1 0 -2.821732 -1.257593 0.309580 3 1 0 -1.511238 -1.256676 -0.996418 4 6 0 -2.170011 0.662674 -0.345771 5 1 0 -2.822285 1.256363 0.309395 6 1 0 -1.511790 1.255830 -0.996602 7 6 0 0.732877 -1.504615 0.525752 8 1 0 -0.044578 -1.109091 1.193350 9 1 0 0.792002 -2.599829 0.480735 10 6 0 1.545458 -0.724293 -0.191298 11 1 0 2.302567 -1.181911 -0.853994 12 6 0 1.545093 0.725071 -0.191243 13 1 0 2.301983 1.183121 -0.853892 14 6 0 0.732107 1.504930 0.525853 15 1 0 -0.045163 1.108964 1.193404 16 1 0 0.790682 2.600177 0.480920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098713 0.000000 3 H 1.099396 1.850142 0.000000 4 C 1.326387 2.131115 2.131016 0.000000 5 H 2.131115 2.513957 3.120794 1.098713 0.000000 6 H 2.131016 3.120794 2.512507 1.099396 1.850142 7 C 3.145086 3.569733 2.722963 3.726051 4.506550 8 H 2.661424 2.918165 2.639689 3.166309 3.753986 9 H 3.633633 3.858751 3.048106 4.483364 5.287972 10 C 3.718877 4.428051 3.205470 3.968910 4.821916 11 H 4.530813 5.255290 3.817195 4.864642 5.793338 12 C 3.968930 4.821923 3.730521 3.718840 4.427968 13 H 4.864690 5.793376 4.529191 4.530760 5.255162 14 C 3.726012 4.506449 3.869931 3.145062 3.569642 15 H 3.166210 3.753808 3.541320 2.661431 2.918151 16 H 4.483326 5.287843 4.728284 3.633599 3.858599 6 7 8 9 10 6 H 0.000000 7 C 3.869904 0.000000 8 H 3.541392 1.098437 0.000000 9 H 4.728223 1.097732 1.852022 0.000000 10 C 3.730438 1.335422 2.143253 2.130014 0.000000 11 H 4.529044 2.114655 3.115447 2.464508 1.105349 12 C 3.205440 2.478967 2.794334 3.474718 1.449364 13 H 3.817135 3.404326 3.866754 4.286255 2.156290 14 C 2.723049 3.009545 2.807472 4.105444 2.478967 15 H 2.639828 2.807472 2.218055 3.868318 2.794334 16 H 3.048231 4.105443 3.868318 5.200006 3.474717 11 12 13 14 15 11 H 0.000000 12 C 2.156290 0.000000 13 H 2.365032 1.105349 0.000000 14 C 3.404326 1.335422 2.114655 0.000000 15 H 3.866754 2.143253 3.115448 1.098437 0.000000 16 H 4.286255 2.130014 2.464508 1.097732 1.852023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635843 2.1673712 1.5781821 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 133.1885855460 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.767133253528E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000869213 -0.000259071 0.000118971 2 1 0.000040012 0.000150314 -0.000337265 3 1 -0.000187954 0.000147862 0.000348256 4 6 -0.000869284 0.000258629 0.000119023 5 1 0.000040070 -0.000150345 -0.000337212 6 1 -0.000187904 -0.000147913 0.000348317 7 6 0.000249271 0.000050802 -0.000346792 8 1 0.000019043 -0.000009211 -0.000093579 9 1 0.000019773 0.000002671 -0.000024464 10 6 0.000667262 -0.000046689 0.000245258 11 1 0.000061742 0.000011514 0.000089545 12 6 0.000667334 0.000047034 0.000245365 13 1 0.000061743 -0.000011513 0.000089613 14 6 0.000249269 -0.000050672 -0.000346923 15 1 0.000019053 0.000009248 -0.000093655 16 1 0.000019783 -0.000002661 -0.000024458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869284 RMS 0.000278989 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 = 0.175484121 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 = 9.72676 # 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 -2.184976 -0.663705 -0.343882 2 1 0 -2.860308 -1.257656 0.287261 3 1 0 -1.503422 -1.256533 -0.970734 4 6 0 -2.185267 0.662658 -0.343978 5 1 0 -2.860861 1.256403 0.287079 6 1 0 -1.503973 1.255695 -0.970914 7 6 0 0.737013 -1.504624 0.520471 8 1 0 -0.047148 -1.109095 1.180205 9 1 0 0.796325 -2.599840 0.475760 10 6 0 1.557415 -0.724300 -0.187568 11 1 0 2.321602 -1.181891 -0.842102 12 6 0 1.557052 0.725084 -0.187512 13 1 0 2.321025 1.183109 -0.841992 14 6 0 0.736242 1.504941 0.520569 15 1 0 -0.047740 1.108968 1.180250 16 1 0 0.795007 2.600191 0.475946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098723 0.000000 3 H 1.099502 1.850322 0.000000 4 C 1.326363 2.131138 2.130969 0.000000 5 H 2.131137 2.514059 3.120830 1.098723 0.000000 6 H 2.130969 3.120830 2.512228 1.099502 1.850322 7 C 3.161055 3.613323 2.702737 3.739532 4.541193 8 H 2.662991 2.955214 2.601731 3.167616 3.782886 9 H 3.648094 3.899738 3.030784 4.495081 5.318009 10 C 3.746144 4.475066 3.203957 3.994469 4.865145 11 H 4.563550 5.304093 3.827914 4.895137 5.837658 12 C 3.994491 4.865156 3.729174 3.746109 4.474985 13 H 4.895190 5.837702 4.538152 4.563503 5.303972 14 C 3.739494 4.541096 3.855622 3.161028 3.613231 15 H 3.167511 3.782708 3.513024 2.662984 2.955189 16 H 4.495046 5.317887 4.716988 3.648061 3.899591 6 7 8 9 10 6 H 0.000000 7 C 3.855594 0.000000 8 H 3.513101 1.098454 0.000000 9 H 4.716926 1.097732 1.852029 0.000000 10 C 3.729089 1.335397 2.143244 2.130003 0.000000 11 H 4.538000 2.114636 3.115446 2.464510 1.105345 12 C 3.203926 2.478971 2.794337 3.474731 1.449383 13 H 3.827859 3.404307 3.866746 4.286244 2.156288 14 C 2.702815 3.009565 2.807491 4.105465 2.478971 15 H 2.601855 2.807491 2.218063 3.868334 2.794337 16 H 3.030904 4.105465 3.868334 5.200031 3.474730 11 12 13 14 15 11 H 0.000000 12 C 2.156288 0.000000 13 H 2.365000 1.105345 0.000000 14 C 3.404307 1.335397 2.114636 0.000000 15 H 3.866746 2.143244 3.115446 1.098454 0.000000 16 H 4.286244 2.130003 2.464510 1.097732 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789795 2.1418466 1.5625391 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 133.0541445242 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.765579011654E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=1.97D-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 -0.000856319 -0.000265499 0.000100012 2 1 0.000064301 0.000154778 -0.000336742 3 1 -0.000208925 0.000150768 0.000342687 4 6 -0.000856372 0.000265064 0.000100074 5 1 0.000064357 -0.000154788 -0.000336681 6 1 -0.000208877 -0.000150837 0.000342753 7 6 0.000267631 0.000044850 -0.000306305 8 1 0.000020423 -0.000007130 -0.000080133 9 1 0.000020981 0.000002331 -0.000022093 10 6 0.000633445 -0.000040435 0.000223691 11 1 0.000058396 0.000009717 0.000078803 12 6 0.000633522 0.000040767 0.000223806 13 1 0.000058395 -0.000009717 0.000078877 14 6 0.000267618 -0.000044716 -0.000306451 15 1 0.000020433 0.000007168 -0.000080213 16 1 0.000020991 -0.000002320 -0.000022087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856372 RMS 0.000272112 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 = 0.188346410 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 = 9.97618 # 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 -2.200685 -0.663697 -0.342421 2 1 0 -2.898288 -1.257711 0.263938 3 1 0 -1.497174 -1.256400 -0.944796 4 6 0 -2.200976 0.662641 -0.342514 5 1 0 -2.898839 1.256434 0.263761 6 1 0 -1.497724 1.255568 -0.944971 7 6 0 0.741749 -1.504610 0.515705 8 1 0 -0.048303 -1.109048 1.168373 9 1 0 0.801123 -2.599830 0.471192 10 6 0 1.569224 -0.724306 -0.184031 11 1 0 2.339735 -1.181884 -0.831108 12 6 0 1.568863 0.725096 -0.183972 13 1 0 2.339166 1.183110 -0.830989 14 6 0 0.740977 1.504931 0.515800 15 1 0 -0.048901 1.108922 1.168408 16 1 0 0.799808 2.600184 0.471378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098714 0.000000 3 H 1.099583 1.850449 0.000000 4 C 1.326338 2.131145 2.130915 0.000000 5 H 2.131145 2.514145 3.120835 1.098714 0.000000 6 H 2.130915 3.120835 2.511968 1.099583 1.850448 7 C 3.178275 3.657077 2.684669 3.754084 4.576103 8 H 2.667131 2.993746 2.566403 3.171066 3.813054 9 H 3.663527 3.940797 3.015294 4.507597 5.348226 10 C 3.773722 4.521488 3.203854 4.020342 4.907895 11 H 4.595950 5.351800 3.839316 4.925349 5.881054 12 C 4.020366 4.907910 3.729043 3.773688 4.521410 13 H 4.925408 5.881105 4.547710 4.595910 5.351687 14 C 3.754047 4.576010 3.842865 3.178245 3.656985 15 H 3.170955 3.812876 3.486815 2.667110 2.993709 16 H 4.507565 5.348111 4.706901 3.663495 3.940655 6 7 8 9 10 6 H 0.000000 7 C 3.842837 0.000000 8 H 3.486898 1.098466 0.000000 9 H 4.706837 1.097731 1.852031 0.000000 10 C 3.728954 1.335372 2.143226 2.129996 0.000000 11 H 4.547552 2.114620 3.115439 2.464525 1.105339 12 C 3.203822 2.478962 2.794306 3.474737 1.449402 13 H 3.839267 3.404286 3.866710 4.286244 2.156294 14 C 2.684738 3.009540 2.807436 4.105444 2.478962 15 H 2.566508 2.807437 2.217970 3.868268 2.794306 16 H 3.015409 4.105443 3.868268 5.200014 3.474737 11 12 13 14 15 11 H 0.000000 12 C 2.156294 0.000000 13 H 2.364994 1.105339 0.000000 14 C 3.404286 1.335372 2.114620 0.000000 15 H 3.866710 2.143226 3.115439 1.098466 0.000000 16 H 4.286244 2.129996 2.464525 1.097731 1.852031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935485 2.1158891 1.5467954 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 132.9134186404 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.764091075904E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=2.75D-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 -0.000845450 -0.000261235 0.000077290 2 1 0.000080465 0.000152879 -0.000323453 3 1 -0.000221743 0.000147574 0.000324788 4 6 -0.000845494 0.000260805 0.000077357 5 1 0.000080516 -0.000152874 -0.000323388 6 1 -0.000221700 -0.000147654 0.000324851 7 6 0.000286947 0.000038345 -0.000260661 8 1 0.000021655 -0.000005247 -0.000066623 9 1 0.000022503 0.000001998 -0.000019113 10 6 0.000600194 -0.000033543 0.000200179 11 1 0.000055364 0.000007871 0.000067510 12 6 0.000600273 0.000033861 0.000200300 13 1 0.000055362 -0.000007871 0.000067585 14 6 0.000286930 -0.000038204 -0.000260812 15 1 0.000021666 0.000005283 -0.000066701 16 1 0.000022511 -0.000001986 -0.000019108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845494 RMS 0.000263521 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 = 0.195545016 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 = 10.22558 # 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 -2.216931 -0.663688 -0.341346 2 1 0 -2.935399 -1.257753 0.240040 3 1 0 -1.492902 -1.256283 -0.919118 4 6 0 -2.217221 0.662624 -0.341437 5 1 0 -2.935949 1.256454 0.239868 6 1 0 -1.493450 1.255457 -0.919288 7 6 0 0.747150 -1.504572 0.511536 8 1 0 -0.047991 -1.108951 1.157970 9 1 0 0.806498 -2.599798 0.467149 10 6 0 1.580900 -0.724313 -0.180714 11 1 0 2.356961 -1.181890 -0.821115 12 6 0 1.580541 0.725108 -0.180653 13 1 0 2.356400 1.183123 -0.820986 14 6 0 0.746378 1.504896 0.511629 15 1 0 -0.048596 1.108828 1.157995 16 1 0 0.805186 2.600155 0.467336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098690 0.000000 3 H 1.099640 1.850526 0.000000 4 C 1.326312 2.131136 2.130859 0.000000 5 H 2.131136 2.514206 3.120814 1.098690 0.000000 6 H 2.130859 3.120814 2.511741 1.099639 1.850526 7 C 3.196916 3.700783 2.669504 3.769854 4.611105 8 H 2.674043 3.033457 2.534515 3.176831 3.844262 9 H 3.680123 3.981766 3.002333 4.521071 5.378498 10 C 3.801710 4.567116 3.205697 4.046622 4.949975 11 H 4.628088 5.398229 3.851829 4.955347 5.923352 12 C 4.046649 4.949994 3.730589 3.801678 4.567040 13 H 4.955413 5.923410 4.558229 4.628055 5.398124 14 C 3.769817 4.611016 3.832169 3.196883 3.700690 15 H 3.176714 3.844083 3.463259 2.674009 3.033407 16 H 4.521042 5.378391 4.698465 3.680092 3.981628 6 7 8 9 10 6 H 0.000000 7 C 3.832142 0.000000 8 H 3.463348 1.098472 0.000000 9 H 4.698400 1.097730 1.852029 0.000000 10 C 3.730498 1.335348 2.143200 2.129992 0.000000 11 H 4.558066 2.114610 3.115428 2.464553 1.105333 12 C 3.205663 2.478939 2.794244 3.474736 1.449421 13 H 3.851784 3.404263 3.866648 4.286254 2.156307 14 C 2.669564 3.009468 2.807307 4.105375 2.478939 15 H 2.534602 2.807308 2.217779 3.868121 2.794245 16 H 3.002443 4.105375 3.868120 5.199953 3.474736 11 12 13 14 15 11 H 0.000000 12 C 2.156307 0.000000 13 H 2.365013 1.105333 0.000000 14 C 3.404263 1.335348 2.114610 0.000000 15 H 3.866648 2.143200 3.115428 1.098473 0.000000 16 H 4.286254 2.129992 2.464553 1.097730 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070687 2.0893908 1.5309064 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 132.7647280286 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.762673123270E-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=1.43D-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 -0.000832887 -0.000248849 0.000053593 2 1 0.000088524 0.000145965 -0.000301444 3 1 -0.000226207 0.000139951 0.000299252 4 6 -0.000832936 0.000248423 0.000053653 5 1 0.000088568 -0.000145951 -0.000301382 6 1 -0.000226168 -0.000140036 0.000299307 7 6 0.000303809 0.000031881 -0.000214303 8 1 0.000022638 -0.000003674 -0.000054001 9 1 0.000024000 0.000001688 -0.000015869 10 6 0.000567520 -0.000026648 0.000176186 11 1 0.000052545 0.000006124 0.000056507 12 6 0.000567598 0.000026950 0.000176303 13 1 0.000052543 -0.000006123 0.000056578 14 6 0.000303797 -0.000031733 -0.000214444 15 1 0.000022648 0.000003708 -0.000054073 16 1 0.000024008 -0.000001675 -0.000015864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832936 RMS 0.000253492 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 = 0.197073892 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47496 # 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 -2.233699 -0.663680 -0.340672 2 1 0 -2.971508 -1.257782 0.215865 3 1 0 -1.490679 -1.256186 -0.893983 4 6 0 -2.233989 0.662607 -0.340760 5 1 0 -2.972057 1.256461 0.215698 6 1 0 -1.491227 1.255365 -0.894148 7 6 0 0.753209 -1.504511 0.507996 8 1 0 -0.046265 -1.108809 1.149013 9 1 0 0.812474 -2.599743 0.463692 10 6 0 1.592436 -0.724319 -0.177638 11 1 0 2.373290 -1.181909 -0.812166 12 6 0 1.592079 0.725119 -0.177575 13 1 0 2.372736 1.183148 -0.812028 14 6 0 0.752436 1.504839 0.508086 15 1 0 -0.046877 1.108688 1.149028 16 1 0 0.811164 2.600104 0.463880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098660 0.000000 3 H 1.099680 1.850573 0.000000 4 C 1.326287 2.131117 2.130805 0.000000 5 H 2.131117 2.514243 3.120780 1.098660 0.000000 6 H 2.130805 3.120780 2.511551 1.099679 1.850572 7 C 3.216964 3.744294 2.657488 3.786838 4.646075 8 H 2.683686 3.074086 2.506368 3.184882 3.876318 9 H 3.697907 4.022537 2.992147 4.535528 5.408742 10 C 3.830087 4.611834 3.209615 4.073291 4.991272 11 H 4.659958 5.443296 3.865548 4.985125 5.964468 12 C 4.073321 4.991294 3.733927 3.830056 4.611760 13 H 4.985198 5.964533 4.569797 4.659933 5.443199 14 C 3.786802 4.645990 3.823692 3.216928 3.744200 15 H 3.184758 3.876137 3.442541 2.683638 3.074024 16 H 4.535502 5.408641 4.691827 3.697877 4.022404 6 7 8 9 10 6 H 0.000000 7 C 3.823665 0.000000 8 H 3.442636 1.098473 0.000000 9 H 4.691762 1.097729 1.852021 0.000000 10 C 3.733833 1.335325 2.143170 2.129991 0.000000 11 H 4.569629 2.114606 3.115416 2.464592 1.105327 12 C 3.209581 2.478904 2.794155 3.474726 1.449439 13 H 3.865510 3.404239 3.866565 4.286275 2.156328 14 C 2.657541 3.009350 2.807111 4.105262 2.478904 15 H 2.506438 2.807111 2.217497 3.867898 2.794156 16 H 2.992252 4.105262 3.867898 5.199848 3.474726 11 12 13 14 15 11 H 0.000000 12 C 2.156329 0.000000 13 H 2.365057 1.105327 0.000000 14 C 3.404239 1.335325 2.114606 0.000000 15 H 3.866565 2.143170 3.115416 1.098474 0.000000 16 H 4.286275 2.129991 2.464592 1.097729 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194307 2.0624179 1.5149022 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 132.6079399153 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.761324812339E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000815858 -0.000233066 0.000031638 2 1 0.000091335 0.000136771 -0.000276564 3 1 -0.000225058 0.000130696 0.000272041 4 6 -0.000815922 0.000232649 0.000031687 5 1 0.000091375 -0.000136755 -0.000276511 6 1 -0.000225020 -0.000130778 0.000272086 7 6 0.000315910 0.000025957 -0.000171144 8 1 0.000023344 -0.000002440 -0.000042848 9 1 0.000025182 0.000001409 -0.000012734 10 6 0.000535304 -0.000020364 0.000153079 11 1 0.000049790 0.000004591 0.000046462 12 6 0.000535382 0.000020645 0.000153189 13 1 0.000049791 -0.000004588 0.000046527 14 6 0.000315903 -0.000025801 -0.000171268 15 1 0.000023350 0.000002470 -0.000042914 16 1 0.000025192 -0.000001396 -0.000012727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815922 RMS 0.000242751 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 = 0.194787695 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 = 10.72435 # 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 -2.250907 -0.663672 -0.340374 2 1 0 -3.006624 -1.257800 0.191506 3 1 0 -1.490301 -1.256105 -0.869400 4 6 0 -2.251196 0.662590 -0.340460 5 1 0 -3.007173 1.256458 0.191342 6 1 0 -1.490849 1.255287 -0.869563 7 6 0 0.759863 -1.504430 0.505065 8 1 0 -0.043250 -1.108631 1.141452 9 1 0 0.819006 -2.599670 0.460822 10 6 0 1.603806 -0.724325 -0.174814 11 1 0 2.388744 -1.181939 -0.804255 12 6 0 1.603452 0.725130 -0.174749 13 1 0 2.388198 1.183185 -0.804108 14 6 0 0.759089 1.504762 0.505153 15 1 0 -0.043868 1.108513 1.141456 16 1 0 0.817699 2.600034 0.461011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098633 0.000000 3 H 1.099712 1.850611 0.000000 4 C 1.326262 2.131094 2.130759 0.000000 5 H 2.131094 2.514259 3.120745 1.098633 0.000000 6 H 2.130759 3.120745 2.511393 1.099712 1.850610 7 C 3.238268 3.787555 2.648407 3.804914 4.680971 8 H 2.695838 3.115483 2.481780 3.195045 3.909117 9 H 3.716768 4.063077 2.984553 4.550883 5.438933 10 C 3.858744 4.655626 3.215391 4.100246 5.031770 11 H 4.691497 5.487011 3.880301 5.014623 6.004408 12 C 4.100278 5.031795 3.738869 3.858715 4.655556 13 H 5.014701 6.004479 4.582266 4.691479 5.486923 14 C 3.804878 4.680889 3.817269 3.238230 3.787462 15 H 3.194914 3.908935 3.424490 2.695778 3.115411 16 H 4.550861 5.438839 4.686862 3.716741 4.062950 6 7 8 9 10 6 H 0.000000 7 C 3.817244 0.000000 8 H 3.424593 1.098469 0.000000 9 H 4.686796 1.097728 1.852009 0.000000 10 C 3.738775 1.335305 2.143138 2.129992 0.000000 11 H 4.582094 2.114609 3.115404 2.464641 1.105320 12 C 3.215359 2.478857 2.794046 3.474709 1.449455 13 H 3.880270 3.404216 3.866467 4.286304 2.156357 14 C 2.648454 3.009192 2.806857 4.105108 2.478857 15 H 2.481834 2.806857 2.217144 3.867613 2.794046 16 H 2.984655 4.105108 3.867613 5.199704 3.474709 11 12 13 14 15 11 H 0.000000 12 C 2.156357 0.000000 13 H 2.365125 1.105320 0.000000 14 C 3.404216 1.335305 2.114609 0.000000 15 H 3.866467 2.143139 3.115404 1.098470 0.000000 16 H 4.286305 2.129992 2.464641 1.097728 1.852010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306355 2.0351549 1.4988617 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 132.4441644303 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.760043323008E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.000793384 -0.000218646 0.000013126 2 1 0.000093025 0.000128171 -0.000253891 3 1 -0.000222342 0.000122478 0.000247948 4 6 -0.000793471 0.000218242 0.000013160 5 1 0.000093062 -0.000128156 -0.000253849 6 1 -0.000222304 -0.000122555 0.000247981 7 6 0.000322580 0.000020823 -0.000133326 8 1 0.000023796 -0.000001501 -0.000033311 9 1 0.000025913 0.000001167 -0.000009954 10 6 0.000503389 -0.000015047 0.000131665 11 1 0.000046980 0.000003324 0.000037684 12 6 0.000503471 0.000015308 0.000131776 13 1 0.000046983 -0.000003320 0.000037744 14 6 0.000322577 -0.000020664 -0.000133436 15 1 0.000023801 0.000001529 -0.000033370 16 1 0.000025924 -0.000001153 -0.000009947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793471 RMS 0.000232044 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 = 0.191819572 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 = 10.97375 # 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 -2.268440 -0.663664 -0.340406 2 1 0 -3.040851 -1.257813 0.166864 3 1 0 -1.491423 -1.256035 -0.845165 4 6 0 -2.268730 0.662574 -0.340491 5 1 0 -3.041400 1.256450 0.166703 6 1 0 -1.491973 1.255221 -0.845325 7 6 0 0.767024 -1.504333 0.502704 8 1 0 -0.039086 -1.108427 1.135206 9 1 0 0.826014 -2.599581 0.458497 10 6 0 1.614981 -0.724330 -0.172247 11 1 0 2.403348 -1.181979 -0.797352 12 6 0 1.614629 0.725141 -0.172180 13 1 0 2.402810 1.183231 -0.797195 14 6 0 0.766250 1.504669 0.502790 15 1 0 -0.039710 1.108312 1.135202 16 1 0 0.824710 2.599950 0.458688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098615 0.000000 3 H 1.099745 1.850657 0.000000 4 C 1.326239 2.131072 2.130719 0.000000 5 H 2.131072 2.514263 3.120719 1.098615 0.000000 6 H 2.130719 3.120719 2.511257 1.099745 1.850656 7 C 3.260614 3.830597 2.641777 3.823908 4.715816 8 H 2.710215 3.157625 2.460273 3.207092 3.942655 9 H 3.736531 4.103417 2.979121 4.566999 5.469096 10 C 3.887534 4.698550 3.222620 4.127351 5.071515 11 H 4.722610 5.529444 3.895768 5.043749 6.043229 12 C 4.127385 5.071543 3.745067 3.887508 4.698483 13 H 5.043833 6.043306 4.595365 4.722600 5.529366 14 C 3.823871 4.715736 3.812553 3.260575 3.830506 15 H 3.206954 3.942470 3.408733 2.710144 3.157543 16 H 4.566980 5.469008 4.683282 3.736506 4.103298 6 7 8 9 10 6 H 0.000000 7 C 3.812531 0.000000 8 H 3.408844 1.098461 0.000000 9 H 4.683216 1.097726 1.851992 0.000000 10 C 3.744973 1.335288 2.143106 2.129994 0.000000 11 H 4.595190 2.114618 3.115393 2.464698 1.105315 12 C 3.222590 2.478801 2.793922 3.474686 1.449471 13 H 3.895745 3.404193 3.866359 4.286341 2.156392 14 C 2.641819 3.009002 2.806561 4.104924 2.478801 15 H 2.460312 2.806562 2.216738 3.867283 2.793923 16 H 2.979222 4.104924 3.867283 5.199531 3.474686 11 12 13 14 15 11 H 0.000000 12 C 2.156392 0.000000 13 H 2.365210 1.105315 0.000000 14 C 3.404194 1.335288 2.114618 0.000000 15 H 3.866359 2.143106 3.115394 1.098461 0.000000 16 H 4.286341 2.129994 2.464698 1.097726 1.851993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407491 2.0078246 1.4828784 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 132.2751110863 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.758825060946E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.000766031 -0.000208639 -0.000001529 2 1 0.000096974 0.000122063 -0.000236113 3 1 -0.000221420 0.000116931 0.000229285 4 6 -0.000766144 0.000208252 -0.000001512 5 1 0.000097011 -0.000122051 -0.000236082 6 1 -0.000221381 -0.000117002 0.000229309 7 6 0.000324427 0.000016489 -0.000101103 8 1 0.000024050 -0.000000790 -0.000025222 9 1 0.000026197 0.000000956 -0.000007609 10 6 0.000471717 -0.000010749 0.000112112 11 1 0.000044053 0.000002313 0.000030131 12 6 0.000471801 0.000010990 0.000112219 13 1 0.000044057 -0.000002308 0.000030185 14 6 0.000324430 -0.000016328 -0.000101196 15 1 0.000024053 0.000000815 -0.000025274 16 1 0.000026207 -0.000000942 -0.000007601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766144 RMS 0.000221876 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 = 0.191290601 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 = 11.22317 # 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 -2.286186 -0.663658 -0.340723 2 1 0 -3.074316 -1.257823 0.141724 3 1 0 -1.493686 -1.255972 -0.820961 4 6 0 -2.286477 0.662559 -0.340807 5 1 0 -3.074868 1.256439 0.141565 6 1 0 -1.494237 1.255160 -0.821120 7 6 0 0.774611 -1.504225 0.500869 8 1 0 -0.033893 -1.108207 1.130216 9 1 0 0.833413 -2.599483 0.456665 10 6 0 1.625927 -0.724335 -0.169941 11 1 0 2.417112 -1.182026 -0.791435 12 6 0 1.625577 0.725151 -0.169871 13 1 0 2.416582 1.183283 -0.791269 14 6 0 0.773837 1.504565 0.500953 15 1 0 -0.034523 1.108096 1.130201 16 1 0 0.832113 2.599855 0.456857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098607 0.000000 3 H 1.099782 1.850718 0.000000 4 C 1.326217 2.131055 2.130687 0.000000 5 H 2.131055 2.514263 3.120706 1.098607 0.000000 6 H 2.130687 3.120706 2.511132 1.099782 1.850718 7 C 3.283795 3.873492 2.637051 3.843649 4.750670 8 H 2.726556 3.200575 2.441295 3.220816 3.976998 9 H 3.757013 4.143620 2.975355 4.583731 5.499281 10 C 3.916309 4.740679 3.230859 4.154465 5.110575 11 H 4.753194 5.570665 3.911608 5.072406 6.080991 12 C 4.154500 5.110604 3.752142 3.916287 4.740617 13 H 5.072495 6.081073 4.608801 4.753192 5.570598 14 C 3.843612 4.750592 3.809158 3.283757 3.873404 15 H 3.220670 3.976809 3.394850 2.726475 3.200486 16 H 4.583714 5.499198 4.680765 3.756992 4.143510 6 7 8 9 10 6 H 0.000000 7 C 3.809139 0.000000 8 H 3.394970 1.098448 0.000000 9 H 4.680701 1.097725 1.851970 0.000000 10 C 3.752048 1.335273 2.143074 2.129998 0.000000 11 H 4.608623 2.114632 3.115383 2.464759 1.105309 12 C 3.230833 2.478740 2.793791 3.474659 1.449485 13 H 3.911594 3.404173 3.866246 4.286383 2.156430 14 C 2.637089 3.008791 2.806239 4.104720 2.478740 15 H 2.441321 2.806240 2.216303 3.866925 2.793791 16 H 2.975455 4.104719 3.866924 5.199338 3.474659 11 12 13 14 15 11 H 0.000000 12 C 2.156430 0.000000 13 H 2.365310 1.105309 0.000000 14 C 3.404173 1.335273 2.114632 0.000000 15 H 3.866246 2.143075 3.115384 1.098448 0.000000 16 H 4.286383 2.129998 2.464759 1.097725 1.851971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498483 1.9806314 1.4670384 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 132.1025210594 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000197 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) = 0.757666536388E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000735102 -0.000204142 -0.000012810 2 1 0.000104995 0.000119163 -0.000223663 3 1 -0.000224163 0.000114585 0.000216224 4 6 -0.000735244 0.000203774 -0.000012812 5 1 0.000105036 -0.000119154 -0.000223642 6 1 -0.000224120 -0.000114649 0.000216238 7 6 0.000322619 0.000012822 -0.000073567 8 1 0.000024174 -0.000000242 -0.000018293 9 1 0.000026126 0.000000775 -0.000005641 10 6 0.000440321 -0.000007332 0.000094132 11 1 0.000041005 0.000001514 0.000023583 12 6 0.000440404 0.000007553 0.000094236 13 1 0.000041012 -0.000001508 0.000023632 14 6 0.000322625 -0.000012663 -0.000073643 15 1 0.000024175 0.000000265 -0.000018340 16 1 0.000026137 -0.000000761 -0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735244 RMS 0.000212525 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 = 0.195008487 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47259 # 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 -2.304048 -0.663652 -0.341286 2 1 0 -3.107126 -1.257834 0.115830 3 1 0 -1.496791 -1.255910 -0.796457 4 6 0 -2.304341 0.662544 -0.341370 5 1 0 -3.107681 1.256430 0.115672 6 1 0 -1.497346 1.255101 -0.796616 7 6 0 0.782559 -1.504112 0.499532 8 1 0 -0.027750 -1.107981 1.126451 9 1 0 0.841136 -2.599379 0.455283 10 6 0 1.636608 -0.724339 -0.167907 11 1 0 2.430024 -1.182078 -0.786506 12 6 0 1.636261 0.725160 -0.167835 13 1 0 2.429503 1.183340 -0.786330 14 6 0 0.781785 1.504456 0.499614 15 1 0 -0.028386 1.107874 1.126428 16 1 0 0.839839 2.599755 0.455478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098610 0.000000 3 H 1.099824 1.850797 0.000000 4 C 1.326196 2.131044 2.130659 0.000000 5 H 2.131044 2.514264 3.120704 1.098610 0.000000 6 H 2.130659 3.120704 2.511011 1.099824 1.850797 7 C 3.307642 3.916316 2.633748 3.863996 4.785594 8 H 2.744670 3.244436 2.424364 3.236066 4.012242 9 H 3.778061 4.183748 2.972821 4.600958 5.529534 10 C 3.944935 4.782064 3.239728 4.181461 5.148994 11 H 4.783140 5.610703 3.927522 5.100489 6.117714 12 C 4.181497 5.149024 3.759763 3.944917 4.782009 13 H 5.100583 6.117801 4.622318 4.783146 5.610646 14 C 3.863958 4.785517 3.806748 3.307604 3.916232 15 H 3.235912 4.012047 3.382480 2.744579 3.244342 16 H 4.600944 5.529457 4.679031 3.778044 4.183648 6 7 8 9 10 6 H 0.000000 7 C 3.806734 0.000000 8 H 3.382611 1.098430 0.000000 9 H 4.678970 1.097724 1.851944 0.000000 10 C 3.759671 1.335260 2.143043 2.130004 0.000000 11 H 4.622140 2.114649 3.115373 2.464822 1.105305 12 C 3.239706 2.478676 2.793656 3.474630 1.449499 13 H 3.927518 3.404154 3.866132 4.286429 2.156471 14 C 2.633786 3.008569 2.805905 4.104503 2.478676 15 H 2.424379 2.805905 2.215856 3.866553 2.793656 16 H 2.972922 4.104503 3.866552 5.199134 3.474630 11 12 13 14 15 11 H 0.000000 12 C 2.156471 0.000000 13 H 2.365418 1.105305 0.000000 14 C 3.404154 1.335260 2.114649 0.000000 15 H 3.866132 2.143043 3.115374 1.098431 0.000000 16 H 4.286429 2.130003 2.464822 1.097724 1.851944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579859 1.9537392 1.4514132 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 131.9278753444 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000185 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) = 0.756564524790E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000701929 -0.000204953 -0.000021517 2 1 0.000117604 0.000119387 -0.000215693 3 1 -0.000231196 0.000115279 0.000207772 4 6 -0.000702100 0.000204608 -0.000021535 5 1 0.000117650 -0.000119379 -0.000215680 6 1 -0.000231147 -0.000115339 0.000207780 7 6 0.000318334 0.000009715 -0.000049519 8 1 0.000024261 0.000000174 -0.000012266 9 1 0.000025809 0.000000620 -0.000003954 10 6 0.000409268 -0.000004614 0.000077350 11 1 0.000037832 0.000000885 0.000017801 12 6 0.000409354 0.000004816 0.000077455 13 1 0.000037843 -0.000000878 0.000017847 14 6 0.000318339 -0.000009559 -0.000049587 15 1 0.000024257 -0.000000154 -0.000012309 16 1 0.000025821 -0.000000606 -0.000003944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702100 RMS 0.000204159 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 = 0.203860416 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 = 11.72202 # 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 -2.321944 -0.663647 -0.342069 2 1 0 -3.139333 -1.257849 0.088936 3 1 0 -1.500525 -1.255845 -0.771359 4 6 0 -2.322239 0.662530 -0.342153 5 1 0 -3.139892 1.256423 0.088777 6 1 0 -1.501084 1.255040 -0.771518 7 6 0 0.790823 -1.503997 0.498682 8 1 0 -0.020704 -1.107756 1.123919 9 1 0 0.849132 -2.599272 0.454332 10 6 0 1.646986 -0.724343 -0.166161 11 1 0 2.442052 -1.182132 -0.782592 12 6 0 1.646641 0.725168 -0.166086 13 1 0 2.441539 1.183400 -0.782405 14 6 0 0.790049 1.504345 0.498763 15 1 0 -0.021346 1.107653 1.123886 16 1 0 0.847839 2.599653 0.454530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098620 0.000000 3 H 1.099872 1.850893 0.000000 4 C 1.326177 2.131041 2.130633 0.000000 5 H 2.131041 2.514272 3.120713 1.098620 0.000000 6 H 2.130633 3.120713 2.510885 1.099872 1.850892 7 C 3.332022 3.959117 2.631513 3.884842 4.820629 8 H 2.764428 3.289311 2.409124 3.252744 4.048481 9 H 3.799556 4.223836 2.971196 4.618586 5.559886 10 C 3.973290 4.822712 3.248936 4.208223 5.186775 11 H 4.812333 5.649527 3.943282 5.127889 6.153368 12 C 4.208259 5.186804 3.767681 3.973277 4.822664 13 H 5.127987 6.153460 4.635721 4.812350 5.649484 14 C 3.884802 4.820551 3.805074 3.331985 3.959039 15 H 3.252580 4.048279 3.371357 2.764328 3.289211 16 H 4.618573 5.559813 4.677872 3.799545 4.223747 6 7 8 9 10 6 H 0.000000 7 C 3.805066 0.000000 8 H 3.371500 1.098410 0.000000 9 H 4.677814 1.097723 1.851913 0.000000 10 C 3.767593 1.335250 2.143013 2.130010 0.000000 11 H 4.635543 2.114668 3.115363 2.464886 1.105300 12 C 3.248920 2.478612 2.793522 3.474600 1.449511 13 H 3.943289 3.404137 3.866020 4.286477 2.156514 14 C 2.631550 3.008342 2.805568 4.104283 2.478612 15 H 2.409129 2.805568 2.215410 3.866178 2.793522 16 H 2.971299 4.104283 3.866178 5.198925 3.474599 11 12 13 14 15 11 H 0.000000 12 C 2.156514 0.000000 13 H 2.365532 1.105300 0.000000 14 C 3.404137 1.335250 2.114668 0.000000 15 H 3.866020 2.143013 3.115364 1.098410 0.000000 16 H 4.286477 2.130010 2.464886 1.097723 1.851914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651777 1.9272736 1.4360610 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 131.7523330998 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000175 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) = 0.755515989370E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=7.28D-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 -0.000667525 -0.000210368 -0.000028378 2 1 0.000134633 0.000122320 -0.000210936 3 1 -0.000242465 0.000118587 0.000202603 4 6 -0.000667724 0.000210045 -0.000028412 5 1 0.000134685 -0.000122311 -0.000210930 6 1 -0.000242409 -0.000118645 0.000202605 7 6 0.000312491 0.000007123 -0.000027965 8 1 0.000024406 0.000000471 -0.000006982 9 1 0.000025333 0.000000491 -0.000002452 10 6 0.000378601 -0.000002471 0.000061463 11 1 0.000034517 0.000000402 0.000012629 12 6 0.000378689 0.000002654 0.000061570 13 1 0.000034532 -0.000000394 0.000012674 14 6 0.000312493 -0.000006973 -0.000028025 15 1 0.000024397 -0.000000453 -0.000007022 16 1 0.000025345 -0.000000478 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667724 RMS 0.000196902 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 = 0.217815668 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 = 11.97145 # 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 -2.339805 -0.663642 -0.343054 2 1 0 -3.170934 -1.257869 0.060829 3 1 0 -1.504753 -1.255775 -0.745424 4 6 0 -2.340103 0.662517 -0.343138 5 1 0 -3.171498 1.256423 0.060669 6 1 0 -1.505317 1.254974 -0.745585 7 6 0 0.799370 -1.503881 0.498323 8 1 0 -0.012776 -1.107536 1.122648 9 1 0 0.857368 -2.599166 0.453808 10 6 0 1.657019 -0.724346 -0.164724 11 1 0 2.453147 -1.182189 -0.779738 12 6 0 1.656677 0.725176 -0.164646 13 1 0 2.452643 1.183461 -0.779540 14 6 0 0.798596 1.504234 0.498403 15 1 0 -0.013425 1.107437 1.122605 16 1 0 0.856079 2.599551 0.454009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098637 0.000000 3 H 1.099925 1.851002 0.000000 4 C 1.326159 2.131045 2.130608 0.000000 5 H 2.131045 2.514291 3.120731 1.098637 0.000000 6 H 2.130608 3.120731 2.510750 1.099925 1.851002 7 C 3.356835 4.001905 2.630104 3.906102 4.855782 8 H 2.785748 3.335270 2.395342 3.270790 4.085783 9 H 3.821408 4.263887 2.970264 4.636542 5.590338 10 C 4.001261 4.862577 3.258287 4.234644 5.223871 11 H 4.840658 5.687053 3.958732 5.154493 6.187870 12 C 4.234680 5.223900 3.775726 4.001254 4.862537 13 H 5.154597 6.187966 4.648873 4.840686 5.687024 14 C 3.906059 4.855703 3.803968 3.356800 4.001833 15 H 3.270615 4.085573 3.361304 2.785639 3.335166 16 H 4.636530 5.590269 4.677147 3.821403 4.263811 6 7 8 9 10 6 H 0.000000 7 C 3.803969 0.000000 8 H 3.361462 1.098387 0.000000 9 H 4.677095 1.097722 1.851880 0.000000 10 C 3.775643 1.335241 2.142983 2.130017 0.000000 11 H 4.648695 2.114688 3.115353 2.464949 1.105297 12 C 3.258279 2.478548 2.793391 3.474569 1.449522 13 H 3.958751 3.404123 3.865912 4.286527 2.156558 14 C 2.630143 3.008116 2.805236 4.104064 2.478548 15 H 2.395337 2.805236 2.214973 3.865809 2.793391 16 H 2.970371 4.104064 3.865809 5.198717 3.474569 11 12 13 14 15 11 H 0.000000 12 C 2.156558 0.000000 13 H 2.365649 1.105297 0.000000 14 C 3.404123 1.335241 2.114688 0.000000 15 H 3.865912 2.142984 3.115353 1.098387 0.000000 16 H 4.286527 2.130017 2.464949 1.097722 1.851880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714077 1.9013315 1.4210310 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 131.5767889108 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.754518046099E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000632512 -0.000219579 -0.000033900 2 1 0.000155664 0.000127489 -0.000208139 3 1 -0.000257640 0.000124047 0.000199445 4 6 -0.000632743 0.000219278 -0.000033952 5 1 0.000155725 -0.000127480 -0.000208141 6 1 -0.000257576 -0.000124102 0.000199440 7 6 0.000305680 0.000005078 -0.000008315 8 1 0.000024711 0.000000645 -0.000002376 9 1 0.000024754 0.000000394 -0.000001073 10 6 0.000348327 -0.000000877 0.000046346 11 1 0.000031014 0.000000062 0.000008003 12 6 0.000348424 0.000001041 0.000046465 13 1 0.000031034 -0.000000054 0.000008048 14 6 0.000305676 -0.000004934 -0.000008375 15 1 0.000024696 -0.000000630 -0.000002415 16 1 0.000024767 -0.000000380 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632743 RMS 0.000190851 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 = 0.236602954 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 = 12.22088 # 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 -2.357566 -0.663638 -0.344231 2 1 0 -3.201873 -1.257896 0.031338 3 1 0 -1.509405 -1.255698 -0.718463 4 6 0 -2.357867 0.662505 -0.344317 5 1 0 -3.202444 1.256429 0.031175 6 1 0 -1.509975 1.254901 -0.718627 7 6 0 0.808177 -1.503768 0.498465 8 1 0 -0.003975 -1.107323 1.122674 9 1 0 0.865818 -2.599062 0.453720 10 6 0 1.666666 -0.724349 -0.163618 11 1 0 2.463250 -1.182246 -0.777995 12 6 0 1.666327 0.725183 -0.163536 13 1 0 2.462757 1.183522 -0.777783 14 6 0 0.807402 1.504126 0.498543 15 1 0 -0.004633 1.107229 1.122618 16 1 0 0.864534 2.599451 0.453925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098658 0.000000 3 H 1.099983 1.851123 0.000000 4 C 1.326143 2.131057 2.130581 0.000000 5 H 2.131057 2.514326 3.120756 1.098658 0.000000 6 H 2.130581 3.120756 2.510600 1.099983 1.851123 7 C 3.381995 4.044647 2.629380 3.927704 4.891026 8 H 2.808568 3.382342 2.382880 3.290161 4.124184 9 H 3.843540 4.303864 2.969903 4.654764 5.620864 10 C 4.028741 4.901567 3.267661 4.260620 5.260196 11 H 4.867995 5.723143 3.973780 5.180189 6.221091 12 C 4.260656 5.260224 3.783795 4.028740 4.901536 13 H 5.180298 6.221193 4.661693 4.868035 5.723131 14 C 3.927657 4.890945 3.803331 3.381962 4.044583 15 H 3.289971 4.123962 3.352214 2.808450 3.382234 16 H 4.654753 5.620798 4.676778 3.843542 4.303804 6 7 8 9 10 6 H 0.000000 7 C 3.803341 0.000000 8 H 3.352391 1.098361 0.000000 9 H 4.676732 1.097721 1.851843 0.000000 10 C 3.783718 1.335234 2.142955 2.130026 0.000000 11 H 4.661516 2.114708 3.115342 2.465010 1.105294 12 C 3.267663 2.478486 2.793264 3.474539 1.449533 13 H 3.973814 3.404111 3.865808 4.286578 2.156602 14 C 2.629421 3.007894 2.804913 4.103848 2.478486 15 H 2.382865 2.804913 2.214552 3.865449 2.793264 16 H 2.970014 4.103848 3.865450 5.198512 3.474539 11 12 13 14 15 11 H 0.000000 12 C 2.156602 0.000000 13 H 2.365768 1.105294 0.000000 14 C 3.404111 1.335234 2.114709 0.000000 15 H 3.865808 2.142955 3.115342 1.098361 0.000000 16 H 4.286578 2.130026 2.465011 1.097721 1.851844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766387 1.8759920 1.4063670 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 131.4019572901 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.753568035457E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=7.19D-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 -0.000597184 -0.000231863 -0.000038362 2 1 0.000180238 0.000134472 -0.000206207 3 1 -0.000276308 0.000131249 0.000197190 4 6 -0.000597451 0.000231585 -0.000038428 5 1 0.000180312 -0.000134463 -0.000206215 6 1 -0.000276231 -0.000131300 0.000197179 7 6 0.000298188 0.000003673 0.000009624 8 1 0.000025251 0.000000682 0.000001529 9 1 0.000024100 0.000000331 0.000000222 10 6 0.000318444 0.000000142 0.000032056 11 1 0.000027273 -0.000000127 0.000003947 12 6 0.000318544 0.000000003 0.000032175 13 1 0.000027296 0.000000135 0.000003987 14 6 0.000298184 -0.000003533 0.000009574 15 1 0.000025232 -0.000000670 0.000001497 16 1 0.000024112 -0.000000318 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597451 RMS 0.000186075 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 = 0.259819073 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 = 12.47030 # 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 -2.375168 -0.663635 -0.345590 2 1 0 -3.232050 -1.257933 0.000336 3 1 0 -1.514463 -1.255611 -0.690336 4 6 0 -2.375472 0.662494 -0.345678 5 1 0 -3.232628 1.256444 0.000170 6 1 0 -1.515040 1.254820 -0.690504 7 6 0 0.817220 -1.503658 0.499116 8 1 0 0.005684 -1.107118 1.124019 9 1 0 0.874463 -2.598960 0.454081 10 6 0 1.675886 -0.724352 -0.162861 11 1 0 2.472310 -1.182304 -0.777401 12 6 0 1.675550 0.725190 -0.162776 13 1 0 2.471827 1.183583 -0.777176 14 6 0 0.816445 1.504020 0.499192 15 1 0 0.005019 1.107030 1.123952 16 1 0 0.873183 2.599353 0.454290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098682 0.000000 3 H 1.100045 1.851254 0.000000 4 C 1.326128 2.131077 2.130552 0.000000 5 H 2.131077 2.514377 3.120787 1.098682 0.000000 6 H 2.130552 3.120787 2.510431 1.100045 1.851253 7 C 3.407420 4.087267 2.629272 3.949580 4.926295 8 H 2.832823 3.430500 2.371662 3.310807 4.163668 9 H 3.865884 4.343695 2.970057 4.673197 5.651404 10 C 4.055628 4.939553 3.277010 4.286055 5.295625 11 H 4.894233 5.757631 3.988397 5.204868 6.252873 12 C 4.286090 5.295651 3.791843 4.055634 4.939533 13 H 5.204982 6.252979 4.674154 4.894286 5.757637 14 C 3.949529 4.926211 3.803113 3.407391 4.087213 15 H 3.310603 4.163433 3.344029 2.832695 3.430388 16 H 4.673187 5.651342 4.676726 3.865894 4.343652 6 7 8 9 10 6 H 0.000000 7 C 3.803135 0.000000 8 H 3.344226 1.098334 0.000000 9 H 4.676689 1.097720 1.851806 0.000000 10 C 3.791773 1.335230 2.142928 2.130035 0.000000 11 H 4.673979 2.114730 3.115331 2.465071 1.105292 12 C 3.277022 2.478426 2.793142 3.474511 1.449542 13 H 3.988446 3.404102 3.865710 4.286630 2.156646 14 C 2.629316 3.007679 2.804601 4.103638 2.478426 15 H 2.371639 2.804600 2.214148 3.865102 2.793142 16 H 2.970174 4.103638 3.865103 5.198313 3.474511 11 12 13 14 15 11 H 0.000000 12 C 2.156646 0.000000 13 H 2.365887 1.105292 0.000000 14 C 3.404102 1.335230 2.114730 0.000000 15 H 3.865710 2.142929 3.115332 1.098335 0.000000 16 H 4.286630 2.130035 2.465071 1.097720 1.851806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808265 1.8513218 1.3921084 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 131.2284402164 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.752663683876E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000561616 -0.000246570 -0.000041888 2 1 0.000207878 0.000142898 -0.000204163 3 1 -0.000297980 0.000139814 0.000194879 4 6 -0.000561910 0.000246315 -0.000041970 5 1 0.000207963 -0.000142882 -0.000204173 6 1 -0.000297894 -0.000139868 0.000194867 7 6 0.000290102 0.000003003 0.000025793 8 1 0.000026087 0.000000572 0.000004686 9 1 0.000023374 0.000000310 0.000001427 10 6 0.000288928 0.000000515 0.000018763 11 1 0.000023233 -0.000000149 0.000000510 12 6 0.000289031 -0.000000390 0.000018883 13 1 0.000023266 0.000000159 0.000000548 14 6 0.000290092 -0.000002869 0.000025742 15 1 0.000026059 -0.000000562 0.000004656 16 1 0.000023387 -0.000000296 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561910 RMS 0.000182595 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 = 0.289268212 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 = 12.71972 # 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 -2.392552 -0.663632 -0.347123 2 1 0 -3.261328 -1.257980 -0.032258 3 1 0 -1.519949 -1.255512 -0.660946 4 6 0 -2.392861 0.662483 -0.347214 5 1 0 -3.261914 1.256469 -0.032429 6 1 0 -1.520536 1.254728 -0.661120 7 6 0 0.826477 -1.503552 0.500280 8 1 0 0.016184 -1.106923 1.126689 9 1 0 0.883282 -2.598861 0.454900 10 6 0 1.684643 -0.724355 -0.162467 11 1 0 2.480279 -1.182361 -0.777983 12 6 0 1.684310 0.725196 -0.162378 13 1 0 2.479809 1.183644 -0.777743 14 6 0 0.825702 1.503918 0.500355 15 1 0 0.015509 1.106839 1.126609 16 1 0 0.882007 2.599258 0.455114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098709 0.000000 3 H 1.100110 1.851392 0.000000 4 C 1.326115 2.131105 2.130518 0.000000 5 H 2.131105 2.514449 3.120821 1.098709 0.000000 6 H 2.130518 3.120821 2.510240 1.100110 1.851392 7 C 3.433032 4.129655 2.629770 3.971661 4.961495 8 H 2.858433 3.479664 2.361658 3.332670 4.204177 9 H 3.888372 4.383272 2.970727 4.691787 5.681875 10 C 4.081826 4.976378 3.286339 4.310857 5.330009 11 H 4.919268 5.790326 4.002609 5.228432 6.283034 12 C 4.310890 5.330033 3.799875 4.081840 4.976371 13 H 5.228552 6.283146 4.686277 4.919337 5.790352 14 C 3.971605 4.961407 3.803308 3.433006 4.129611 15 H 3.332448 4.203926 3.336718 2.858295 3.479548 16 H 4.691777 5.681817 4.676990 3.888391 4.383248 6 7 8 9 10 6 H 0.000000 7 C 3.803344 0.000000 8 H 3.336939 1.098307 0.000000 9 H 4.676963 1.097720 1.851767 0.000000 10 C 3.799815 1.335227 2.142904 2.130046 0.000000 11 H 4.686105 2.114753 3.115322 2.465131 1.105291 12 C 3.286363 2.478369 2.793027 3.474483 1.449551 13 H 4.002675 3.404096 3.865618 4.286683 2.156690 14 C 2.629819 3.007470 2.804300 4.103434 2.478369 15 H 2.361626 2.804300 2.213762 3.864769 2.793026 16 H 2.970850 4.103435 3.864769 5.198119 3.474483 11 12 13 14 15 11 H 0.000000 12 C 2.156690 0.000000 13 H 2.366005 1.105291 0.000000 14 C 3.404096 1.335227 2.114753 0.000000 15 H 3.865618 2.142904 3.115322 1.098307 0.000000 16 H 4.286683 2.130046 2.465131 1.097719 1.851767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839285 1.8273783 1.3782909 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 131.0567583605 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.751803321008E-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=1.44D-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=3.15D-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 -0.000525692 -0.000263137 -0.000044478 2 1 0.000238100 0.000152442 -0.000201151 3 1 -0.000322155 0.000149422 0.000191676 4 6 -0.000526020 0.000262905 -0.000044566 5 1 0.000238200 -0.000152423 -0.000201165 6 1 -0.000322053 -0.000149476 0.000191661 7 6 0.000281308 0.000003149 0.000039915 8 1 0.000027205 0.000000310 0.000007013 9 1 0.000022570 0.000000331 0.000002537 10 6 0.000259780 0.000000192 0.000006714 11 1 0.000018891 0.000000004 -0.000002215 12 6 0.000259886 -0.000000089 0.000006836 13 1 0.000018931 0.000000008 -0.000002184 14 6 0.000281297 -0.000003017 0.000039869 15 1 0.000027169 -0.000000303 0.000006992 16 1 0.000022583 -0.000000318 0.000002547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526020 RMS 0.000180380 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 = 0.338545108 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 = 12.96913 # 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 -2.409666 -0.663630 -0.348817 2 1 0 -3.289545 -1.258037 -0.066481 3 1 0 -1.525924 -1.255401 -0.630238 4 6 0 -2.409980 0.662474 -0.348910 5 1 0 -3.290140 1.256504 -0.066657 6 1 0 -1.526519 1.254624 -0.630416 7 6 0 0.835921 -1.503449 0.501951 8 1 0 0.027488 -1.106735 1.130657 9 1 0 0.892255 -2.598765 0.456180 10 6 0 1.692907 -0.724357 -0.162442 11 1 0 2.487132 -1.182419 -0.779737 12 6 0 1.692578 0.725202 -0.162349 13 1 0 2.486674 1.183704 -0.779482 14 6 0 0.835145 1.503819 0.502024 15 1 0 0.026802 1.106657 1.130564 16 1 0 0.890985 2.599166 0.456400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098736 0.000000 3 H 1.100177 1.851537 0.000000 4 C 1.326103 2.131141 2.130479 0.000000 5 H 2.131142 2.514542 3.120857 1.098737 0.000000 6 H 2.130479 3.120857 2.510024 1.100177 1.851536 7 C 3.458747 4.171667 2.630910 3.993877 4.996503 8 H 2.885291 3.529693 2.352857 3.355662 4.245600 9 H 3.910940 4.422463 2.971956 4.710478 5.712171 10 C 4.107253 5.011871 3.295711 4.334945 5.363185 11 H 4.943022 5.821035 4.016503 5.250804 6.311395 12 C 4.334977 5.363206 3.807947 4.107276 5.011878 13 H 5.250930 6.311512 4.698132 4.943106 5.821083 14 C 3.993815 4.996410 3.803939 3.458726 4.171635 15 H 3.355422 4.245333 3.330269 2.885143 3.529575 16 H 4.710468 5.712115 4.677597 3.910968 4.422459 6 7 8 9 10 6 H 0.000000 7 C 3.803990 0.000000 8 H 3.330515 1.098279 0.000000 9 H 4.677581 1.097719 1.851727 0.000000 10 C 3.807896 1.335226 2.142881 2.130057 0.000000 11 H 4.697965 2.114777 3.115314 2.465190 1.105290 12 C 3.295749 2.478314 2.792917 3.474457 1.449559 13 H 4.016587 3.404093 3.865533 4.286736 2.156734 14 C 2.630965 3.007268 2.804012 4.103237 2.478314 15 H 2.352818 2.804011 2.213392 3.864447 2.792916 16 H 2.972085 4.103237 3.864448 5.197932 3.474457 11 12 13 14 15 11 H 0.000000 12 C 2.156734 0.000000 13 H 2.366123 1.105290 0.000000 14 C 3.404093 1.335226 2.114777 0.000000 15 H 3.865532 2.142881 3.115315 1.098279 0.000000 16 H 4.286736 2.130057 2.465190 1.097719 1.851728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859153 1.8042083 1.3649438 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 130.8873583809 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.750986119308E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=3.00D-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 -0.000489238 -0.000280993 -0.000046066 2 1 0.000270335 0.000162785 -0.000196380 3 1 -0.000348198 0.000159734 0.000186810 4 6 -0.000489591 0.000280784 -0.000046169 5 1 0.000270446 -0.000162755 -0.000196393 6 1 -0.000348086 -0.000159795 0.000186796 7 6 0.000271571 0.000004121 0.000051631 8 1 0.000028541 -0.000000095 0.000008462 9 1 0.000021673 0.000000393 0.000003525 10 6 0.000231041 -0.000000840 -0.000003811 11 1 0.000014284 0.000000329 -0.000004157 12 6 0.000231152 0.000000922 -0.000003686 13 1 0.000014333 -0.000000316 -0.000004129 14 6 0.000271555 -0.000003992 0.000051585 15 1 0.000028494 0.000000099 0.000008445 16 1 0.000021688 -0.000000380 0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489591 RMS 0.000179326 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 = 0.374390601 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 = 13.21854 # 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 -2.426463 -0.663628 -0.350656 2 1 0 -3.316525 -1.258106 -0.102324 3 1 0 -1.532472 -1.255276 -0.598191 4 6 0 -2.426783 0.662465 -0.350753 5 1 0 -3.317131 1.256550 -0.102508 6 1 0 -1.533078 1.254508 -0.598376 7 6 0 0.845523 -1.503349 0.504108 8 1 0 0.039545 -1.106556 1.135861 9 1 0 0.901362 -2.598672 0.457916 10 6 0 1.700662 -0.724359 -0.162781 11 1 0 2.492865 -1.182476 -0.782629 12 6 0 1.700336 0.725207 -0.162684 13 1 0 2.492422 1.183764 -0.782357 14 6 0 0.844746 1.503723 0.504180 15 1 0 0.038847 1.106482 1.135754 16 1 0 0.900097 2.599077 0.458141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098764 0.000000 3 H 1.100246 1.851685 0.000000 4 C 1.326093 2.131185 2.130434 0.000000 5 H 2.131185 2.514656 3.120894 1.098764 0.000000 6 H 2.130434 3.120894 2.509784 1.100246 1.851684 7 C 3.484487 4.213140 2.632767 4.016158 5.031174 8 H 2.913265 3.580402 2.345270 3.379679 4.287785 9 H 3.933523 4.461116 2.973822 4.729218 5.742168 10 C 4.131846 5.045860 3.305239 4.358258 5.394987 11 H 4.965440 5.849577 4.030217 5.271932 6.337781 12 C 4.358288 5.395004 3.816153 4.131879 5.045882 13 H 5.272064 6.337905 4.709841 4.965542 5.849649 14 C 4.016088 5.031076 3.805057 3.484470 4.213121 15 H 3.379417 4.287498 3.324681 2.913106 3.580280 16 H 4.729208 5.742115 4.678597 3.933562 4.461135 6 7 8 9 10 6 H 0.000000 7 C 3.805126 0.000000 8 H 3.324957 1.098252 0.000000 9 H 4.678594 1.097718 1.851688 0.000000 10 C 3.816114 1.335226 2.142862 2.130069 0.000000 11 H 4.709677 2.114802 3.115309 2.465247 1.105291 12 C 3.305292 2.478261 2.792813 3.474432 1.449566 13 H 4.030323 3.404092 3.865453 4.286790 2.156778 14 C 2.632829 3.007072 2.803734 4.103046 2.478261 15 H 2.345222 2.803733 2.213038 3.864138 2.792812 16 H 2.973960 4.103046 3.864139 5.197749 3.474432 11 12 13 14 15 11 H 0.000000 12 C 2.156778 0.000000 13 H 2.366240 1.105291 0.000000 14 C 3.404092 1.335226 2.114802 0.000000 15 H 3.865453 2.142862 3.115309 1.098252 0.000000 16 H 4.286790 2.130069 2.465248 1.097718 1.851688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867741 1.7818456 1.3520886 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 130.7205948611 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.750212321620E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-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 -0.000452005 -0.000299590 -0.000046569 2 1 0.000303939 0.000173613 -0.000189142 3 1 -0.000375424 0.000170435 0.000179607 4 6 -0.000452395 0.000299402 -0.000046687 5 1 0.000304068 -0.000173578 -0.000189157 6 1 -0.000375294 -0.000170499 0.000179593 7 6 0.000260541 0.000005857 0.000060551 8 1 0.000029963 -0.000000618 0.000009014 9 1 0.000020656 0.000000491 0.000004352 10 6 0.000202834 -0.000002533 -0.000012516 11 1 0.000009502 0.000000809 -0.000005278 12 6 0.000202956 0.000002591 -0.000012383 13 1 0.000009564 -0.000000793 -0.000005255 14 6 0.000260520 -0.000005729 0.000060502 15 1 0.000029902 0.000000618 0.000009004 16 1 0.000020673 -0.000000477 0.000004365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452395 RMS 0.000179274 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 = 0.413109548 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 = 13.46794 # 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 -2.442910 -0.663627 -0.352622 2 1 0 -3.342089 -1.258186 -0.139738 3 1 0 -1.539705 -1.255137 -0.564824 4 6 0 -2.443236 0.662457 -0.352723 5 1 0 -3.342707 1.256606 -0.139930 6 1 0 -1.540324 1.254380 -0.565017 7 6 0 0.855254 -1.503252 0.506722 8 1 0 0.052289 -1.106382 1.142207 9 1 0 0.910580 -2.598581 0.460089 10 6 0 1.707900 -0.724361 -0.163471 11 1 0 2.497499 -1.182534 -0.786595 12 6 0 1.707579 0.725212 -0.163368 13 1 0 2.497073 1.183823 -0.786303 14 6 0 0.854476 1.503630 0.506792 15 1 0 0.051578 1.106314 1.142083 16 1 0 0.909322 2.598990 0.460321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098790 0.000000 3 H 1.100315 1.851835 0.000000 4 C 1.326084 2.131236 2.130381 0.000000 5 H 2.131236 2.514792 3.120930 1.098791 0.000000 6 H 2.130381 3.120930 2.509517 1.100314 1.851834 7 C 3.510175 4.253898 2.635451 4.038438 5.065358 8 H 2.942204 3.631560 2.338916 3.404594 4.330541 9 H 3.956064 4.499071 2.976438 4.747959 5.771736 10 C 4.155562 5.078181 3.315079 4.380755 5.425257 11 H 4.986506 5.875792 4.043943 5.291795 6.362042 12 C 4.380782 5.425271 3.824632 4.155606 5.078220 13 H 5.291936 6.362174 4.721563 4.986629 5.875893 14 C 4.038360 5.065252 3.806739 3.510163 4.253894 15 H 3.404307 4.330230 3.319965 2.942032 3.631434 16 H 4.747948 5.771687 4.680060 3.956115 4.499116 6 7 8 9 10 6 H 0.000000 7 C 3.806829 0.000000 8 H 3.320276 1.098225 0.000000 9 H 4.680073 1.097717 1.851649 0.000000 10 C 3.824606 1.335228 2.142844 2.130082 0.000000 11 H 4.721404 2.114827 3.115305 2.465303 1.105292 12 C 3.315149 2.478211 2.792714 3.474408 1.449573 13 H 4.044072 3.404093 3.865379 4.286844 2.156821 14 C 2.635520 3.006882 2.803466 4.102860 2.478211 15 H 2.338860 2.803464 2.212696 3.863839 2.792713 16 H 2.976586 4.102861 3.863840 5.197572 3.474408 11 12 13 14 15 11 H 0.000000 12 C 2.156821 0.000000 13 H 2.366357 1.105292 0.000000 14 C 3.404093 1.335228 2.114827 0.000000 15 H 3.865378 2.142844 3.115305 1.098226 0.000000 16 H 4.286844 2.130082 2.465304 1.097717 1.851650 16 16 H 0.000000 Symmetry turned 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 1.7603079 1.3397367 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 130.5567052380 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.749483417554E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=3.04D-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=5.69D-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 -0.000413759 -0.000318395 -0.000045908 2 1 0.000338195 0.000184626 -0.000178828 3 1 -0.000403055 0.000181213 0.000169492 4 6 -0.000414190 0.000318228 -0.000046039 5 1 0.000338344 -0.000184585 -0.000178842 6 1 -0.000402905 -0.000181279 0.000169478 7 6 0.000247811 0.000008211 0.000066318 8 1 0.000031281 -0.000001222 0.000008692 9 1 0.000019497 0.000000614 0.000004985 10 6 0.000175333 -0.000004774 -0.000019157 11 1 0.000004699 0.000001410 -0.000005572 12 6 0.000175463 0.000004807 -0.000019022 13 1 0.000004774 -0.000001391 -0.000005560 14 6 0.000247791 -0.000008081 0.000066272 15 1 0.000031206 0.000001217 0.000008696 16 1 0.000019515 -0.000000599 0.000004995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414190 RMS 0.000180023 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 = 0.454566195 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 = 13.71733 # 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 -2.458984 -0.663627 -0.354693 2 1 0 -3.366063 -1.258276 -0.178632 3 1 0 -1.547756 -1.254986 -0.530190 4 6 0 -2.459318 0.662450 -0.354799 5 1 0 -3.366695 1.256672 -0.178833 6 1 0 -1.548388 1.254240 -0.530393 7 6 0 0.865085 -1.503157 0.509748 8 1 0 0.065643 -1.106215 1.149570 9 1 0 0.919893 -2.598493 0.462671 10 6 0 1.714631 -0.724363 -0.164487 11 1 0 2.501083 -1.182591 -0.791540 12 6 0 1.714315 0.725217 -0.164378 13 1 0 2.500675 1.183881 -0.791228 14 6 0 0.864305 1.503539 0.509816 15 1 0 0.064917 1.106152 1.149429 16 1 0 0.918641 2.598906 0.462911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098815 0.000000 3 H 1.100382 1.851983 0.000000 4 C 1.326077 2.131293 2.130321 0.000000 5 H 2.131293 2.514947 3.120963 1.098816 0.000000 6 H 2.130321 3.120963 2.509226 1.100382 1.851982 7 C 3.535747 4.293768 2.639103 4.060659 5.098898 8 H 2.971942 3.682913 2.333835 3.430267 4.373652 9 H 3.978518 4.536173 2.979946 4.766663 5.800746 10 C 4.178389 5.108690 3.325428 4.402422 5.453859 11 H 5.006239 5.899558 4.057911 5.310414 6.384060 12 C 4.402447 5.453869 3.833554 4.178446 5.108749 13 H 5.310562 6.384200 4.733499 5.006385 5.899691 14 C 4.060572 5.098784 3.809084 3.535741 4.293780 15 H 3.429953 4.373315 3.316144 2.971756 3.682783 16 H 4.766650 5.800700 4.682078 3.978582 4.536247 6 7 8 9 10 6 H 0.000000 7 C 3.809197 0.000000 8 H 3.316493 1.098200 0.000000 9 H 4.682108 1.097716 1.851612 0.000000 10 C 3.833543 1.335231 2.142830 2.130094 0.000000 11 H 4.733345 2.114853 3.115303 2.465357 1.105294 12 C 3.325518 2.478162 2.792620 3.474384 1.449579 13 H 4.058066 3.404096 3.865310 4.286897 2.156864 14 C 2.639181 3.006697 2.803207 4.102680 2.478162 15 H 2.333771 2.803205 2.212368 3.863550 2.792619 16 H 2.980103 4.102680 3.863552 5.197399 3.474384 11 12 13 14 15 11 H 0.000000 12 C 2.156864 0.000000 13 H 2.366472 1.105294 0.000000 14 C 3.404095 1.335231 2.114853 0.000000 15 H 3.865309 2.142830 3.115303 1.098200 0.000000 16 H 4.286897 2.130094 2.465358 1.097716 1.851612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851534 1.7395944 1.3278876 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 130.3957827840 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.748802242852E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000374281 -0.000336878 -0.000044009 2 1 0.000372295 0.000195522 -0.000164952 3 1 -0.000430244 0.000191757 0.000156008 4 6 -0.000374743 0.000336733 -0.000044153 5 1 0.000372461 -0.000195470 -0.000164964 6 1 -0.000430079 -0.000191830 0.000155997 7 6 0.000232939 0.000010974 0.000068648 8 1 0.000032270 -0.000001858 0.000007562 9 1 0.000018170 0.000000749 0.000005383 10 6 0.000148783 -0.000007394 -0.000023539 11 1 0.000000066 0.000002084 -0.000005076 12 6 0.000148919 0.000007404 -0.000023404 13 1 0.000000153 -0.000002062 -0.000005071 14 6 0.000232918 -0.000010845 0.000068604 15 1 0.000032183 0.000001849 0.000007571 16 1 0.000018191 -0.000000735 0.000005394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430244 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 = 0.498419331 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 -2.458545 -0.663627 -0.354551 2 1 0 -3.365292 -1.258264 -0.180748 3 1 0 -1.547669 -1.254989 -0.527860 4 6 0 -2.458878 0.662451 -0.354657 5 1 0 -3.365924 1.256660 -0.180949 6 1 0 -1.548301 1.254244 -0.528063 7 6 0 0.864860 -1.503159 0.509670 8 1 0 0.065477 -1.106211 1.149541 9 1 0 0.919630 -2.598494 0.462554 10 6 0 1.714402 -0.724363 -0.164550 11 1 0 2.500829 -1.182591 -0.791615 12 6 0 1.714086 0.725217 -0.164442 13 1 0 2.500420 1.183881 -0.791304 14 6 0 0.864081 1.503541 0.509738 15 1 0 0.064751 1.106148 1.149401 16 1 0 0.918378 2.598907 0.462794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098176 0.000000 3 H 1.099746 1.850473 0.000000 4 C 1.326078 2.130957 2.129995 0.000000 5 H 2.130956 2.514924 3.120061 1.098176 0.000000 6 H 2.129995 3.120061 2.509234 1.099745 1.850472 7 C 3.535069 4.293115 2.637869 4.060069 5.098342 8 H 2.971340 3.682793 2.331963 3.429744 4.373542 9 H 3.977868 4.535483 2.978840 4.766122 5.800197 10 C 4.177712 5.107700 3.324856 4.401779 5.452929 11 H 5.005571 5.898327 4.057726 5.309784 6.382918 12 C 4.401804 5.452939 3.833058 4.177768 5.107759 13 H 5.309932 6.383058 4.733341 5.005716 5.898460 14 C 4.059982 5.098229 3.808233 3.535063 4.293127 15 H 3.429431 4.373206 3.314826 2.971154 3.682664 16 H 4.766109 5.800151 4.681379 3.977933 4.535557 6 7 8 9 10 6 H 0.000000 7 C 3.808347 0.000000 8 H 3.315175 1.098188 0.000000 9 H 4.681410 1.097715 1.851604 0.000000 10 C 3.833048 1.335222 2.142802 2.130092 0.000000 11 H 4.733188 2.114828 3.115263 2.465343 1.105283 12 C 3.324945 2.478158 2.792596 3.474383 1.449580 13 H 4.057880 3.404082 3.865275 4.286889 2.156858 14 C 2.637947 3.006701 2.803199 4.102683 2.478158 15 H 2.331899 2.803198 2.212360 3.863542 2.792595 16 H 2.978997 4.102683 3.863543 5.197402 3.474383 11 12 13 14 15 11 H 0.000000 12 C 2.156858 0.000000 13 H 2.366471 1.105283 0.000000 14 C 3.404081 1.335222 2.114828 0.000000 15 H 3.865274 2.142802 3.115263 1.098189 0.000000 16 H 4.286889 2.130092 2.465343 1.097715 1.851605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853720 1.7402056 1.3282230 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 130.4048400755 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.748788650453E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 -0.000376963 -0.000000844 -0.000049707 2 1 -0.000044574 0.000000395 -0.000081366 3 1 -0.000018436 0.000000828 0.000072680 4 6 -0.000377150 0.000000698 -0.000049834 5 1 -0.000044602 -0.000000444 -0.000081385 6 1 -0.000018464 -0.000000803 0.000072660 7 6 0.000234376 0.000002214 0.000076110 8 1 0.000027247 0.000000327 0.000015619 9 1 0.000018629 0.000000175 0.000005492 10 6 0.000153695 -0.000000054 -0.000028014 11 1 0.000006084 -0.000000110 -0.000010797 12 6 0.000153830 0.000000110 -0.000027863 13 1 0.000006128 0.000000112 -0.000010747 14 6 0.000234345 -0.000002119 0.000076063 15 1 0.000027208 -0.000000317 0.000015575 16 1 0.000018647 -0.000000167 0.000005513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377150 RMS 0.000101148 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 = 0.0007023743 Magnitude of analytic gradient = 0.0007007707 Magnitude of difference = 0.0000055928 Angle between gradients (degrees)= 0.4376 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 = 0.795492937 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 = 13.96672 # 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 -2.474656 -0.663626 -0.356811 2 1 0 -3.388286 -1.258375 -0.219029 3 1 0 -1.556730 -1.254826 -0.494161 4 6 0 -2.474998 0.662444 -0.356923 5 1 0 -3.388934 1.256746 -0.219240 6 1 0 -1.557378 1.254094 -0.494375 7 6 0 0.874957 -1.503066 0.513091 8 1 0 0.079460 -1.106054 1.157726 9 1 0 0.929247 -2.598407 0.465575 10 6 0 1.720886 -0.724365 -0.165789 11 1 0 2.503732 -1.182647 -0.797301 12 6 0 1.720577 0.725221 -0.165674 13 1 0 2.503349 1.183938 -0.796961 14 6 0 0.874176 1.503452 0.513157 15 1 0 0.078714 1.105997 1.157562 16 1 0 0.928005 2.598824 0.465825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098831 0.000000 3 H 1.100441 1.852109 0.000000 4 C 1.326071 2.131351 2.130252 0.000000 5 H 2.131352 2.515121 3.120985 1.098832 0.000000 6 H 2.130252 3.120984 2.508920 1.100440 1.852108 7 C 3.561080 4.332564 2.643725 4.082714 5.131631 8 H 3.002178 3.734156 2.329803 3.456444 4.416856 9 H 4.000781 4.572249 2.984357 4.785242 5.829054 10 C 4.200327 5.137280 3.336463 4.423258 5.480686 11 H 5.024715 5.920812 4.072402 5.327856 6.403773 12 C 4.423280 5.480692 3.843075 4.200400 5.137363 13 H 5.328016 6.403926 4.745893 5.024890 5.920985 14 C 4.082616 5.131508 3.812098 3.561081 4.332595 15 H 3.456094 4.416485 3.313057 3.001973 3.734018 16 H 4.785229 5.829012 4.684667 4.000864 4.572358 6 7 8 9 10 6 H 0.000000 7 C 3.812240 0.000000 8 H 3.313454 1.098175 0.000000 9 H 4.684717 1.097715 1.851575 0.000000 10 C 3.843082 1.335234 2.142816 2.130106 0.000000 11 H 4.745744 2.114877 3.115300 2.465408 1.105295 12 C 3.336576 2.478115 2.792529 3.474361 1.449585 13 H 4.072589 3.404099 3.865243 4.286949 2.156906 14 C 2.643815 3.006518 2.802956 4.102505 2.478115 15 H 2.329726 2.802954 2.212051 3.863271 2.792528 16 H 2.984529 4.102505 3.863273 5.197232 3.474360 11 12 13 14 15 11 H 0.000000 12 C 2.156906 0.000000 13 H 2.366586 1.105295 0.000000 14 C 3.404098 1.335234 2.114877 0.000000 15 H 3.865242 2.142815 3.115299 1.098175 0.000000 16 H 4.286949 2.130106 2.465409 1.097715 1.851575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828227 1.7197213 1.3165424 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 130.2382953975 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.748172544239E-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=1.50D-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=1.94D-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 -0.000334013 -0.000351547 -0.000041434 2 1 0.000400879 0.000204131 -0.000146055 3 1 -0.000451883 0.000200052 0.000137696 4 6 -0.000334530 0.000351420 -0.000041598 5 1 0.000401069 -0.000204082 -0.000146067 6 1 -0.000451691 -0.000200117 0.000137686 7 6 0.000216122 0.000013558 0.000068249 8 1 0.000032539 -0.000002382 0.000006111 9 1 0.000016710 0.000000856 0.000005552 10 6 0.000123640 -0.000009904 -0.000025930 11 1 -0.000004010 0.000002699 -0.000004163 12 6 0.000123798 0.000009875 -0.000025783 13 1 -0.000003892 -0.000002666 -0.000004181 14 6 0.000216106 -0.000013415 0.000068207 15 1 0.000032422 0.000002362 0.000006150 16 1 0.000016733 -0.000000840 0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451883 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 = 0.518999376 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 -2.474183 -0.663627 -0.356642 2 1 0 -3.387368 -1.258362 -0.221178 3 1 0 -1.556723 -1.254830 -0.491746 4 6 0 -2.474525 0.662445 -0.356754 5 1 0 -3.388016 1.256732 -0.221389 6 1 0 -1.557371 1.254099 -0.491960 7 6 0 0.874704 -1.503068 0.512982 8 1 0 0.079242 -1.106049 1.157630 9 1 0 0.928958 -2.598408 0.465433 10 6 0 1.720651 -0.724365 -0.165849 11 1 0 2.503494 -1.182647 -0.797339 12 6 0 1.720342 0.725221 -0.165734 13 1 0 2.503109 1.183938 -0.797002 14 6 0 0.873924 1.503453 0.513049 15 1 0 0.078497 1.105991 1.157468 16 1 0 0.927716 2.598824 0.465681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098165 0.000000 3 H 1.099776 1.850536 0.000000 4 C 1.326072 2.131000 2.129912 0.000000 5 H 2.131000 2.515094 3.120044 1.098165 0.000000 6 H 2.129913 3.120044 2.508929 1.099776 1.850535 7 C 3.560330 4.331758 2.642525 4.082061 5.130943 8 H 3.001456 3.733858 2.327866 3.455814 4.416595 9 H 4.000069 4.571414 2.983287 4.784647 5.828387 10 C 4.199610 5.136154 3.335983 4.422577 5.479627 11 H 5.024029 5.919455 4.072341 5.327209 6.402514 12 C 4.422599 5.479633 3.842660 4.199683 5.136236 13 H 5.327368 6.402665 4.745841 5.024203 5.919627 14 C 4.081962 5.130820 3.811271 3.560331 4.331790 15 H 3.455467 4.416226 3.311696 3.001253 3.733723 16 H 4.784634 5.828345 4.683989 4.000151 4.571523 6 7 8 9 10 6 H 0.000000 7 C 3.811412 0.000000 8 H 3.312091 1.098160 0.000000 9 H 4.684041 1.097713 1.851564 0.000000 10 C 3.842668 1.335222 2.142780 2.130102 0.000000 11 H 4.745694 2.114845 3.115248 2.465387 1.105281 12 C 3.336096 2.478109 2.792499 3.474358 1.449585 13 H 4.072526 3.404080 3.865198 4.286937 2.156899 14 C 2.642615 3.006521 2.802946 4.102507 2.478109 15 H 2.327791 2.802944 2.212040 3.863259 2.792498 16 H 2.983457 4.102507 3.863261 5.197232 3.474358 11 12 13 14 15 11 H 0.000000 12 C 2.156899 0.000000 13 H 2.366585 1.105281 0.000000 14 C 3.404079 1.335222 2.114845 0.000000 15 H 3.865197 2.142780 3.115249 1.098160 0.000000 16 H 4.286937 2.130102 2.465388 1.097713 1.851565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830691 1.7203705 1.3169002 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 130.2478721440 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.748157963658E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-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 -0.000336809 -0.000001486 -0.000046969 2 1 -0.000036605 0.000000775 -0.000077346 3 1 -0.000019410 0.000001057 0.000069094 4 6 -0.000337010 0.000001360 -0.000047104 5 1 -0.000036636 -0.000000823 -0.000077367 6 1 -0.000019441 -0.000001031 0.000069071 7 6 0.000216120 0.000002328 0.000076692 8 1 0.000025493 0.000000468 0.000016039 9 1 0.000017203 -0.000000378 0.000005632 10 6 0.000130250 -0.000000054 -0.000031765 11 1 0.000003817 -0.000000092 -0.000011358 12 6 0.000130396 0.000000098 -0.000031608 13 1 0.000003866 0.000000092 -0.000011305 14 6 0.000216092 -0.000002242 0.000076645 15 1 0.000025451 -0.000000459 0.000015993 16 1 0.000017224 0.000000385 0.000005656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337010 RMS 0.000091321 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 = 0.0006345182 Magnitude of analytic gradient = 0.0006326914 Magnitude of difference = 0.0000061952 Angle between gradients (degrees)= 0.5353 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 = 0.857863249 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 = 14.21608 # 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 -2.489974 -0.663627 -0.358989 2 1 0 -3.408625 -1.258483 -0.260530 3 1 0 -1.566856 -1.254653 -0.457150 4 6 0 -2.490326 0.662439 -0.359108 5 1 0 -3.409292 1.256825 -0.260755 6 1 0 -1.567524 1.253938 -0.457378 7 6 0 0.884887 -1.502978 0.516736 8 1 0 0.093710 -1.105901 1.166586 9 1 0 0.938679 -2.598325 0.468809 10 6 0 1.726700 -0.724366 -0.167350 11 1 0 2.505511 -1.182703 -0.803795 12 6 0 1.726399 0.725224 -0.167226 13 1 0 2.505156 1.183994 -0.803424 14 6 0 0.884105 1.503368 0.516801 15 1 0 0.092940 1.105849 1.166396 16 1 0 0.937449 2.598745 0.469071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098847 0.000000 3 H 1.100497 1.852238 0.000000 4 C 1.326066 2.131415 2.130176 0.000000 5 H 2.131415 2.515308 3.121004 1.098848 0.000000 6 H 2.130176 3.121003 2.508590 1.100497 1.852237 7 C 3.586236 4.370144 2.649748 4.104655 5.163427 8 H 3.032888 3.785008 2.327257 3.483103 4.459910 9 H 4.022931 4.607186 2.990077 4.803760 5.856561 10 C 4.221464 5.163867 3.348537 4.443345 5.505657 11 H 5.042040 5.939518 4.087727 5.344220 6.421144 12 C 4.443364 5.505658 3.853505 4.221556 5.163978 13 H 5.344395 6.421311 4.759011 5.042250 5.939739 14 C 4.104544 5.163292 3.816080 3.586246 4.370198 15 H 3.482713 4.459500 3.311011 3.032662 3.784863 16 H 4.803747 5.856525 4.688081 4.023035 4.607337 6 7 8 9 10 6 H 0.000000 7 C 3.816254 0.000000 8 H 3.311463 1.098151 0.000000 9 H 4.688155 1.097714 1.851539 0.000000 10 C 3.853532 1.335238 2.142805 2.130117 0.000000 11 H 4.758869 2.114900 3.115299 2.465455 1.105297 12 C 3.348679 2.478070 2.792444 3.474337 1.449590 13 H 4.087953 3.404102 3.865182 4.286999 2.156947 14 C 2.649853 3.006346 2.802718 4.102336 2.478069 15 H 2.327168 2.802715 2.211750 3.863005 2.792443 16 H 2.990268 4.102337 3.863007 5.197070 3.474337 11 12 13 14 15 11 H 0.000000 12 C 2.156947 0.000000 13 H 2.366697 1.105297 0.000000 14 C 3.404102 1.335238 2.114900 0.000000 15 H 3.865181 2.142804 3.115298 1.098151 0.000000 16 H 4.286999 2.130117 2.465456 1.097714 1.851539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794905 1.7005941 1.3056516 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 130.0832632764 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.747600503378E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=3.09D-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 -0.000292057 -0.000366187 -0.000037327 2 1 0.000429669 0.000212880 -0.000123873 3 1 -0.000473340 0.000208323 0.000116335 4 6 -0.000292627 0.000366080 -0.000037512 5 1 0.000429883 -0.000212829 -0.000123881 6 1 -0.000473123 -0.000208388 0.000116331 7 6 0.000196261 0.000016378 0.000063720 8 1 0.000032251 -0.000002925 0.000003780 9 1 0.000015016 0.000000976 0.000005430 10 6 0.000099872 -0.000012666 -0.000025649 11 1 -0.000007699 0.000003361 -0.000002388 12 6 0.000100047 0.000012606 -0.000025497 13 1 -0.000007558 -0.000003319 -0.000002423 14 6 0.000196252 -0.000016228 0.000063681 15 1 0.000032110 0.000002896 0.000003839 16 1 0.000015042 -0.000000958 0.000005433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473340 RMS 0.000182826 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 = 0.000000591 at pt 32 Maximum DWI gradient std dev = 0.577497777 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 -2.489429 -0.663627 -0.358788 2 1 0 -3.407531 -1.258468 -0.262899 3 1 0 -1.566880 -1.254660 -0.454459 4 6 0 -2.489781 0.662440 -0.358907 5 1 0 -3.408198 1.256810 -0.263124 6 1 0 -1.567547 1.253946 -0.454687 7 6 0 0.884586 -1.502979 0.516596 8 1 0 0.093430 -1.105894 1.166436 9 1 0 0.938339 -2.598326 0.468633 10 6 0 1.726439 -0.724366 -0.167410 11 1 0 2.505263 -1.182703 -0.803806 12 6 0 1.726137 0.725224 -0.167286 13 1 0 2.504906 1.183994 -0.803439 14 6 0 0.883805 1.503369 0.516661 15 1 0 0.092662 1.105842 1.166249 16 1 0 0.937108 2.598746 0.468893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098153 0.000000 3 H 1.099805 1.850596 0.000000 4 C 1.326067 2.131048 2.129824 0.000000 5 H 2.131048 2.515278 3.120023 1.098153 0.000000 6 H 2.129824 3.120023 2.508606 1.099804 1.850595 7 C 3.585358 4.369173 2.648452 4.103888 5.162596 8 H 3.032007 3.784574 2.325094 3.482334 4.459530 9 H 4.022099 4.606186 2.988923 4.803064 5.855760 10 C 4.220647 5.162560 3.348068 4.442568 5.504427 11 H 5.041273 5.937967 4.087735 5.343497 6.419703 12 C 4.442587 5.504427 3.853099 4.220738 5.162670 13 H 5.343669 6.419868 4.759019 5.041481 5.938185 14 C 4.103778 5.162462 3.815188 3.585368 4.369227 15 H 3.481947 4.459123 3.309494 3.031785 3.784432 16 H 4.803050 5.855724 4.687353 4.022202 4.606336 6 7 8 9 10 6 H 0.000000 7 C 3.815362 0.000000 8 H 3.309943 1.098134 0.000000 9 H 4.687428 1.097713 1.851528 0.000000 10 C 3.853127 1.335222 2.142761 2.130111 0.000000 11 H 4.758879 2.114860 3.115236 2.465429 1.105279 12 C 3.348208 2.478062 2.792408 3.474335 1.449590 13 H 4.087957 3.404079 3.865127 4.286985 2.156938 14 C 2.648557 3.006348 2.802704 4.102338 2.478062 15 H 2.325008 2.802702 2.211736 3.862990 2.792406 16 H 2.989111 4.102339 3.862993 5.197072 3.474334 11 12 13 14 15 11 H 0.000000 12 C 2.156938 0.000000 13 H 2.366697 1.105279 0.000000 14 C 3.404078 1.335222 2.114860 0.000000 15 H 3.865126 2.142761 3.115236 1.098134 0.000000 16 H 4.286984 2.130111 2.465429 1.097713 1.851528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797676 1.7013283 1.3060595 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 130.0938184087 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.747584540685E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 -0.000294934 -0.000001433 -0.000043081 2 1 -0.000029165 0.000000765 -0.000071703 3 1 -0.000020005 0.000001139 0.000064139 4 6 -0.000295149 0.000001327 -0.000043224 5 1 -0.000029199 -0.000000811 -0.000071726 6 1 -0.000020038 -0.000001111 0.000064117 7 6 0.000194420 0.000001698 0.000074404 8 1 0.000023831 0.000000241 0.000015184 9 1 0.000015509 0.000000134 0.000005578 10 6 0.000108363 -0.000000055 -0.000033201 11 1 0.000002044 -0.000000082 -0.000011299 12 6 0.000108514 0.000000087 -0.000033045 13 1 0.000002094 0.000000082 -0.000011247 14 6 0.000194397 -0.000001622 0.000074366 15 1 0.000023789 -0.000000231 0.000015138 16 1 0.000015531 -0.000000128 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295149 RMS 0.000080832 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 = 0.0005623816 Magnitude of analytic gradient = 0.0005600183 Magnitude of difference = 0.0000080411 Angle between gradients (degrees)= 0.7847 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000718 at pt 151 Maximum DWI gradient std dev = 0.930384497 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.46543 # 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 -2.504955 -0.663628 -0.361205 2 1 0 -3.426978 -1.258597 -0.303043 3 1 0 -1.578267 -1.254471 -0.419215 4 6 0 -2.505319 0.662434 -0.361332 5 1 0 -3.427669 1.256909 -0.303284 6 1 0 -1.578957 1.253776 -0.419458 7 6 0 0.894846 -1.502894 0.520619 8 1 0 0.108285 -1.105757 1.175973 9 1 0 0.948173 -2.598246 0.472318 10 6 0 1.732118 -0.724368 -0.169121 11 1 0 2.506537 -1.182757 -0.810867 12 6 0 1.731826 0.725227 -0.168987 13 1 0 2.506215 1.184047 -0.810461 14 6 0 0.894063 1.503288 0.520681 15 1 0 0.107490 1.105712 1.175754 16 1 0 0.946956 2.598671 0.472593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098862 0.000000 3 H 1.100550 1.852362 0.000000 4 C 1.326062 2.131482 2.130094 0.000000 5 H 2.131483 2.515507 3.121019 1.098863 0.000000 6 H 2.130094 3.121018 2.508247 1.100549 1.852361 7 C 3.611181 4.406389 2.657309 4.126452 5.194176 8 H 3.063889 3.835222 2.326198 3.510090 4.502595 9 H 4.044947 4.640882 2.997243 4.822201 5.883177 10 C 4.241859 5.188411 3.361875 4.462739 5.528730 11 H 5.058334 5.955690 4.104164 5.359619 6.436180 12 C 4.462754 5.528724 3.865040 4.241973 5.188556 13 H 5.359809 6.436363 4.773095 5.058584 5.955965 14 C 4.126326 5.194028 3.821133 3.611202 4.406471 15 H 3.509654 4.502139 3.310010 3.063641 3.835070 16 H 4.822188 5.883148 4.692417 4.045077 4.641083 6 7 8 9 10 6 H 0.000000 7 C 3.821345 0.000000 8 H 3.310526 1.098128 0.000000 9 H 4.692518 1.097713 1.851503 0.000000 10 C 3.865093 1.335241 2.142795 2.130126 0.000000 11 H 4.772962 2.114921 3.115297 2.465496 1.105298 12 C 3.362051 2.478027 2.792366 3.474314 1.449594 13 H 4.104434 3.404106 3.865125 4.287046 2.156986 14 C 2.657433 3.006182 2.802494 4.102176 2.478026 15 H 2.326098 2.802491 2.211469 3.862755 2.792364 16 H 2.997455 4.102177 3.862758 5.196917 3.474314 11 12 13 14 15 11 H 0.000000 12 C 2.156986 0.000000 13 H 2.366805 1.105298 0.000000 14 C 3.404105 1.335241 2.114921 0.000000 15 H 3.865124 2.142794 3.115297 1.098128 0.000000 16 H 4.287045 2.130126 2.465497 1.097713 1.851504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752407 1.6821721 1.2951865 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 129.9305051629 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.747092377677E-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=1.51D-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=1.95D-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= 38 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 -0.000248754 -0.000380367 -0.000031969 2 1 0.000457184 0.000221434 -0.000097924 3 1 -0.000493223 0.000216267 0.000091448 4 6 -0.000249369 0.000380281 -0.000032169 5 1 0.000457424 -0.000221377 -0.000097924 6 1 -0.000492987 -0.000216336 0.000091450 7 6 0.000173216 0.000018835 0.000055560 8 1 0.000030997 -0.000003359 0.000000974 9 1 0.000013095 0.000001069 0.000005000 10 6 0.000078030 -0.000015157 -0.000022962 11 1 -0.000010585 0.000003936 -0.000000102 12 6 0.000078223 0.000015069 -0.000022800 13 1 -0.000010422 -0.000003887 -0.000000150 14 6 0.000173211 -0.000018677 0.000055516 15 1 0.000030834 0.000003322 0.000001046 16 1 0.000013126 -0.000001052 0.000005005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493223 RMS 0.000184315 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 = 0.690765257 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 -2.504320 -0.663628 -0.360966 2 1 0 -3.425672 -1.258581 -0.305693 3 1 0 -1.578322 -1.254483 -0.416174 4 6 0 -2.504684 0.662435 -0.361093 5 1 0 -3.426363 1.256893 -0.305934 6 1 0 -1.579013 1.253788 -0.416417 7 6 0 0.894489 -1.502895 0.520444 8 1 0 0.107934 -1.105749 1.175766 9 1 0 0.947770 -2.598247 0.472101 10 6 0 1.731822 -0.724368 -0.169183 11 1 0 2.506273 -1.182757 -0.810854 12 6 0 1.731529 0.725227 -0.169050 13 1 0 2.505948 1.184047 -0.810452 14 6 0 0.893705 1.503289 0.520506 15 1 0 0.107141 1.105703 1.175551 16 1 0 0.946553 2.598671 0.472375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098142 0.000000 3 H 1.099831 1.850655 0.000000 4 C 1.326063 2.131101 2.129731 0.000000 5 H 2.131101 2.515473 3.120002 1.098142 0.000000 6 H 2.129731 3.120002 2.508271 1.099830 1.850654 7 C 3.610145 4.405222 2.655891 4.125546 5.193177 8 H 3.062823 3.834638 2.323759 3.509157 4.502084 9 H 4.043968 4.639684 2.995977 4.821379 5.882217 10 C 4.240916 5.186884 3.361411 4.461842 5.527293 11 H 5.057463 5.953898 4.104246 5.358797 6.434516 12 C 4.461857 5.527286 3.864640 4.241029 5.187028 13 H 5.358985 6.434697 4.773170 5.057710 5.954172 14 C 4.125420 5.193029 3.820156 3.610166 4.405304 15 H 3.508724 4.501632 3.308300 3.062579 3.834489 16 H 4.821366 5.882188 4.691621 4.044096 4.639884 6 7 8 9 10 6 H 0.000000 7 C 3.820369 0.000000 8 H 3.308814 1.098108 0.000000 9 H 4.691724 1.097712 1.851491 0.000000 10 C 3.864693 1.335222 2.142744 2.130119 0.000000 11 H 4.773038 2.114874 3.115224 2.465465 1.105277 12 C 3.361585 2.478017 2.792323 3.474310 1.449595 13 H 4.104513 3.404078 3.865062 4.287028 2.156976 14 C 2.656014 3.006184 2.802478 4.102178 2.478016 15 H 2.323661 2.802475 2.211453 3.862738 2.792321 16 H 2.996187 4.102178 3.862741 5.196918 3.474310 11 12 13 14 15 11 H 0.000000 12 C 2.156976 0.000000 13 H 2.366805 1.105277 0.000000 14 C 3.404077 1.335222 2.114874 0.000000 15 H 3.865060 2.142744 3.115224 1.098108 0.000000 16 H 4.287027 2.130119 2.465465 1.097712 1.851492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755469 1.6830110 1.2956566 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 129.9422002323 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.747074949346E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 -0.000251884 -0.000002158 -0.000037934 2 1 -0.000021136 0.000001219 -0.000064450 3 1 -0.000020781 0.000001523 0.000057758 4 6 -0.000252117 0.000002071 -0.000038085 5 1 -0.000021171 -0.000001264 -0.000064474 6 1 -0.000020816 -0.000001493 0.000057734 7 6 0.000170032 0.000001411 0.000068344 8 1 0.000021213 0.000000189 0.000013863 9 1 0.000013617 0.000000111 0.000005214 10 6 0.000088224 -0.000000067 -0.000032206 11 1 0.000000776 -0.000000063 -0.000010570 12 6 0.000088392 0.000000089 -0.000032037 13 1 0.000000831 0.000000062 -0.000010514 14 6 0.000170011 -0.000001345 0.000068303 15 1 0.000021168 -0.000000181 0.000013814 16 1 0.000013642 -0.000000106 0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252117 RMS 0.000069732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000295 Magnitude of corrector gradient = 0.0004861588 Magnitude of analytic gradient = 0.0004831152 Magnitude of difference = 0.0000107146 Angle between gradients (degrees)= 1.2146 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 = 1.020085601 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 = 14.71473 # 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 -2.519668 -0.663629 -0.363437 2 1 0 -3.443297 -1.258718 -0.346279 3 1 0 -1.591155 -1.254282 -0.380597 4 6 0 -2.520048 0.662430 -0.363574 5 1 0 -3.444018 1.256995 -0.346540 6 1 0 -1.591875 1.253613 -0.380859 7 6 0 0.904824 -1.502816 0.524658 8 1 0 0.123062 -1.105628 1.185661 9 1 0 0.957732 -2.598173 0.476032 10 6 0 1.737230 -0.724369 -0.171040 11 1 0 2.507002 -1.182809 -0.818317 12 6 0 1.736951 0.725229 -0.170893 13 1 0 2.506724 1.184097 -0.817865 14 6 0 0.904039 1.503214 0.524717 15 1 0 0.122234 1.105589 1.185405 16 1 0 0.956534 2.598601 0.476324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098871 0.000000 3 H 1.100592 1.852466 0.000000 4 C 1.326059 2.131549 2.130005 0.000000 5 H 2.131549 2.515713 3.121022 1.098871 0.000000 6 H 2.130004 3.121020 2.507895 1.100591 1.852464 7 C 3.635944 4.441201 2.666676 4.148131 5.223788 8 H 3.095011 3.884482 2.326757 3.537258 4.544633 9 H 4.066876 4.673264 3.006107 4.840602 5.908836 10 C 4.261677 5.210960 3.376813 4.481596 5.549949 11 H 5.073843 5.969476 4.122086 5.374285 6.449020 12 C 4.481607 5.549935 3.877979 4.261820 5.211148 13 H 5.374496 6.449224 4.788476 5.074145 5.969823 14 C 4.147987 5.223623 3.827450 3.635980 4.441319 15 H 3.536762 4.544119 3.310144 3.094734 3.884318 16 H 4.840591 5.908816 4.697845 4.067040 4.673529 6 7 8 9 10 6 H 0.000000 7 C 3.827710 0.000000 8 H 3.310742 1.098105 0.000000 9 H 4.697980 1.097712 1.851469 0.000000 10 C 3.878063 1.335244 2.142786 2.130132 0.000000 11 H 4.788352 2.114938 3.115293 2.465529 1.105298 12 C 3.377033 2.477986 2.792295 3.474291 1.449598 13 H 4.122416 3.404109 3.865074 4.287087 2.157022 14 C 2.666825 3.006030 2.802290 4.102028 2.477985 15 H 2.326642 2.802287 2.211217 3.862528 2.792293 16 H 3.006351 4.102028 3.862532 5.196775 3.474291 11 12 13 14 15 11 H 0.000000 12 C 2.157023 0.000000 13 H 2.366906 1.105298 0.000000 14 C 3.404108 1.335244 2.114937 0.000000 15 H 3.865073 2.142785 3.115292 1.098105 0.000000 16 H 4.287087 2.130133 2.465530 1.097712 1.851469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701940 1.6643499 1.2850760 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 129.7792870627 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.746655227286E-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=1.75D-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=3.11D-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=7.05D-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 -0.000204170 -0.000391019 -0.000025440 2 1 0.000479086 0.000227968 -0.000068182 3 1 -0.000507364 0.000222167 0.000063037 4 6 -0.000204854 0.000390950 -0.000025664 5 1 0.000479363 -0.000227917 -0.000068173 6 1 -0.000507089 -0.000222225 0.000063049 7 6 0.000146717 0.000020538 0.000043926 8 1 0.000028534 -0.000003609 -0.000002044 9 1 0.000010927 0.000001117 0.000004243 10 6 0.000058596 -0.000017046 -0.000017997 11 1 -0.000012394 0.000004344 0.000002475 12 6 0.000058820 0.000016908 -0.000017820 13 1 -0.000012179 -0.000004275 0.000002400 14 6 0.000146719 -0.000020356 0.000043880 15 1 0.000028318 0.000003554 -0.000001942 16 1 0.000010970 -0.000001098 0.000004250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507364 RMS 0.000184989 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 = 0.772635742 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 -2.518918 -0.663628 -0.363149 2 1 0 -3.441735 -1.258700 -0.349298 3 1 0 -1.591237 -1.254299 -0.377098 4 6 0 -2.519298 0.662431 -0.363286 5 1 0 -3.442455 1.256976 -0.349558 6 1 0 -1.591957 1.253630 -0.377360 7 6 0 0.904397 -1.502817 0.524444 8 1 0 0.122635 -1.105619 1.185404 9 1 0 0.957252 -2.598174 0.475769 10 6 0 1.736885 -0.724369 -0.171112 11 1 0 2.506703 -1.182809 -0.818296 12 6 0 1.736605 0.725229 -0.170967 13 1 0 2.506421 1.184097 -0.817848 14 6 0 0.903612 1.503215 0.524503 15 1 0 0.121808 1.105579 1.185151 16 1 0 0.956054 2.598602 0.476060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098131 0.000000 3 H 1.099854 1.850711 0.000000 4 C 1.326059 2.131156 2.129634 0.000000 5 H 2.131156 2.515676 3.119979 1.098131 0.000000 6 H 2.129634 3.119979 2.507930 1.099853 1.850710 7 C 3.634714 4.439806 2.665094 4.147053 5.222591 8 H 3.093731 3.883745 2.323979 3.536134 4.543988 9 H 4.065712 4.671832 3.004693 4.839624 5.907687 10 C 4.260567 5.209161 3.376338 4.480540 5.548255 11 H 5.072827 5.967380 4.122242 5.373325 6.447072 12 C 4.480551 5.548241 3.877571 4.260709 5.209348 13 H 5.373535 6.447275 4.788616 5.073127 5.967724 14 C 4.146909 5.222427 3.826362 3.634749 4.439923 15 H 3.535642 4.543477 3.308198 3.093457 3.883583 16 H 4.839612 5.907667 4.696958 4.065874 4.672096 6 7 8 9 10 6 H 0.000000 7 C 3.826622 0.000000 8 H 3.308793 1.098083 0.000000 9 H 4.697094 1.097711 1.851456 0.000000 10 C 3.877655 1.335222 2.142730 2.130124 0.000000 11 H 4.788493 2.114885 3.115213 2.465494 1.105275 12 C 3.376556 2.477975 2.792248 3.474287 1.449598 13 H 4.122568 3.404077 3.865004 4.287067 2.157011 14 C 2.665242 3.006032 2.802272 4.102029 2.477974 15 H 2.323865 2.802269 2.211198 3.862509 2.792246 16 H 3.004934 4.102030 3.862513 5.196776 3.474286 11 12 13 14 15 11 H 0.000000 12 C 2.157011 0.000000 13 H 2.366906 1.105275 0.000000 14 C 3.404076 1.335222 2.114885 0.000000 15 H 3.865002 2.142730 3.115213 1.098084 0.000000 16 H 4.287066 2.130124 2.465494 1.097711 1.851457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705191 1.6653205 1.2856262 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 129.7923073721 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.746636500239E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000207666 -0.000003296 -0.000031613 2 1 -0.000013034 0.000001926 -0.000055383 3 1 -0.000021437 0.000002129 0.000049772 4 6 -0.000207923 0.000003227 -0.000031776 5 1 -0.000013074 -0.000001970 -0.000055409 6 1 -0.000021476 -0.000002096 0.000049746 7 6 0.000142600 0.000001112 0.000058772 8 1 0.000017968 0.000000134 0.000011818 9 1 0.000011484 0.000000087 0.000004564 10 6 0.000070079 -0.000000088 -0.000028739 11 1 0.000000060 -0.000000041 -0.000009179 12 6 0.000070278 0.000000099 -0.000028542 13 1 0.000000121 0.000000038 -0.000009117 14 6 0.000142587 -0.000001053 0.000058729 15 1 0.000017920 -0.000000126 0.000011767 16 1 0.000011511 -0.000000083 0.000004588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207923 RMS 0.000057953 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 = 0.0004053878 Magnitude of analytic gradient = 0.0004015130 Magnitude of difference = 0.0000146749 Angle between gradients (degrees)= 2.0102 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 = 1.110005967 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 = 14.96396 # 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 -2.534250 -0.663630 -0.365653 2 1 0 -3.457639 -1.258844 -0.389804 3 1 0 -1.605735 -1.254090 -0.341668 4 6 0 -2.534651 0.662427 -0.365804 5 1 0 -3.458400 1.257077 -0.390090 6 1 0 -1.606496 1.253454 -0.341956 7 6 0 0.914810 -1.502746 0.528734 8 1 0 0.137866 -1.105518 1.195330 9 1 0 0.967367 -2.598108 0.479850 10 6 0 1.742190 -0.724370 -0.173013 11 1 0 2.507217 -1.182857 -0.825856 12 6 0 1.741928 0.725231 -0.172849 13 1 0 2.507000 1.184142 -0.825341 14 6 0 0.914025 1.503148 0.528790 15 1 0 0.136991 1.105486 1.195022 16 1 0 0.966197 2.598540 0.480167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098867 0.000000 3 H 1.100617 1.852536 0.000000 4 C 1.326057 2.131610 2.129907 0.000000 5 H 2.131611 2.515920 3.121005 1.098868 0.000000 6 H 2.129906 3.121003 2.507544 1.100616 1.852534 7 C 3.660609 4.474540 2.678166 4.169767 5.252221 8 H 3.126042 3.932406 2.329073 3.564424 4.585689 9 H 4.088814 4.704317 3.016973 4.859048 5.933520 10 C 4.281207 5.231718 3.393766 4.500194 5.569506 11 H 5.088985 5.981256 4.141966 5.388614 6.460012 12 C 4.500200 5.569481 3.892692 4.281391 5.231966 13 H 5.388856 6.460246 4.805570 5.089362 5.981702 14 C 4.169599 5.252034 3.835264 3.660667 4.474706 15 H 3.563847 4.585095 3.311511 3.125725 3.932226 16 H 4.859042 5.933513 4.704572 4.089027 4.704671 6 7 8 9 10 6 H 0.000000 7 C 3.835586 0.000000 8 H 3.312219 1.098081 0.000000 9 H 4.704749 1.097711 1.851434 0.000000 10 C 3.892817 1.335244 2.142777 2.130135 0.000000 11 H 4.805455 2.114948 3.115284 2.465551 1.105297 12 C 3.394047 2.477948 2.792234 3.474269 1.449601 13 H 4.142380 3.404109 3.865029 4.287121 2.157054 14 C 2.678352 3.005895 2.802113 4.101895 2.477947 15 H 2.328936 2.802109 2.211004 3.862332 2.792231 16 H 3.017265 4.101896 3.862336 5.196649 3.474268 11 12 13 14 15 11 H 0.000000 12 C 2.157055 0.000000 13 H 2.367000 1.105296 0.000000 14 C 3.404108 1.335244 2.114948 0.000000 15 H 3.865027 2.142775 3.115283 1.098081 0.000000 16 H 4.287121 2.130135 2.465552 1.097711 1.851435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645568 1.6469552 1.2752011 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 129.6283874978 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.chk" B after Tr= -0.000184 0.000000 0.000066 Rot= 1.000000 0.000000 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) = 0.746296485138E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=1.96D-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=3.12D-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=7.05D-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 -0.000158624 -0.000395622 -0.000017841 2 1 0.000491729 0.000230986 -0.000035533 3 1 -0.000512252 0.000224604 0.000031978 4 6 -0.000159405 0.000395568 -0.000018096 5 1 0.000492055 -0.000230960 -0.000035514 6 1 -0.000511928 -0.000224634 0.000032002 7 6 0.000116512 0.000020858 0.000029296 8 1 0.000024489 -0.000003565 -0.000004884 9 1 0.000008515 0.000001092 0.000003165 10 6 0.000042220 -0.000017774 -0.000011143 11 1 -0.000012691 0.000004452 0.000004979 12 6 0.000042486 0.000017572 -0.000010951 13 1 -0.000012412 -0.000004354 0.000004855 14 6 0.000116530 -0.000020636 0.000029251 15 1 0.000024210 0.000003485 -0.000004728 16 1 0.000008567 -0.000001070 0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512252 RMS 0.000183756 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 = 0.871911229 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 -2.533350 -0.663630 -0.365305 2 1 0 -3.455755 -1.258823 -0.393325 3 1 0 -1.605838 -1.254112 -0.337555 4 6 0 -2.533751 0.662427 -0.365455 5 1 0 -3.456515 1.257057 -0.393610 6 1 0 -1.606598 1.253478 -0.337842 7 6 0 0.914303 -1.502748 0.528486 8 1 0 0.137368 -1.105507 1.195051 9 1 0 0.966797 -2.598109 0.479542 10 6 0 1.741770 -0.724370 -0.173113 11 1 0 2.506842 -1.182857 -0.825864 12 6 0 1.741507 0.725231 -0.172951 13 1 0 2.506619 1.184142 -0.825356 14 6 0 0.913518 1.503149 0.528542 15 1 0 0.136498 1.105475 1.194749 16 1 0 0.965625 2.598541 0.479856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098121 0.000000 3 H 1.099872 1.850763 0.000000 4 C 1.326057 2.131213 2.129536 0.000000 5 H 2.131214 2.515881 3.119955 1.098122 0.000000 6 H 2.129536 3.119955 2.507590 1.099871 1.850761 7 C 3.659139 4.472878 2.676370 4.168476 5.250794 8 H 3.124533 3.931536 2.325883 3.563096 4.584927 9 H 4.087421 4.702611 3.015365 4.857876 5.932149 10 C 4.279869 5.229570 3.393250 4.498920 5.567481 11 H 5.087755 5.978747 4.142180 5.387451 6.457681 12 C 4.498926 5.567456 3.892250 4.280050 5.229815 13 H 5.387689 6.457912 4.805761 5.088126 5.979188 14 C 4.168309 5.250608 3.834028 3.659196 4.473044 15 H 3.562526 4.584339 3.309281 3.124221 3.931361 16 H 4.857868 5.932141 4.703565 4.087630 4.702961 6 7 8 9 10 6 H 0.000000 7 C 3.834350 0.000000 8 H 3.309983 1.098060 0.000000 9 H 4.703743 1.097710 1.851422 0.000000 10 C 3.892375 1.335221 2.142719 2.130127 0.000000 11 H 4.805650 2.114894 3.115202 2.465514 1.105273 12 C 3.393529 2.477936 2.792184 3.474264 1.449601 13 H 4.142587 3.404076 3.864956 4.287101 2.157043 14 C 2.676554 3.005897 2.802094 4.101897 2.477936 15 H 2.325752 2.802091 2.210983 3.862312 2.792182 16 H 3.015651 4.101898 3.862316 5.196650 3.474263 11 12 13 14 15 11 H 0.000000 12 C 2.157042 0.000000 13 H 2.367000 1.105273 0.000000 14 C 3.404075 1.335221 2.114894 0.000000 15 H 3.864954 2.142718 3.115202 1.098060 0.000000 16 H 4.287100 2.130127 2.465515 1.097710 1.851423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648691 1.6480953 1.2758574 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 129.6429505931 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene_QST2_TS_AM1_IRC.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) = 0.746276848633E-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 -0.000162641 -0.000005139 -0.000024211 2 1 -0.000004777 0.000003054 -0.000044444 3 1 -0.000022111 0.000003116 0.000040111 4 6 -0.000162933 0.000005085 -0.000024385 5 1 -0.000004820 -0.000003097 -0.000044471 6 1 -0.000022154 -0.000003083 0.000040083 7 6 0.000112226 0.000000812 0.000045811 8 1 0.000014118 0.000000077 0.000009098 9 1 0.000009103 0.000000063 0.000003617 10 6 0.000054216 -0.000000114 -0.000022818 11 1 -0.000000081 -0.000000015 -0.000007155 12 6 0.000054444 0.000000116 -0.000022597 13 1 -0.000000010 0.000000013 -0.000007085 14 6 0.000112221 -0.000000760 0.000045759 15 1 0.000014064 -0.000000070 0.000009039 16 1 0.000009137 -0.000000059 0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162933 RMS 0.000045561 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 = 0.0003203745 Magnitude of analytic gradient = 0.0003156535 Magnitude of difference = 0.0000207353 Angle between gradients (degrees)= 3.6384 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 = 1.195000405 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 = 15.21304 # 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 -15.21304 2 -0.03699 -14.96396 3 -0.03695 -14.71473 4 -0.03690 -14.46543 5 -0.03684 -14.21608 6 -0.03678 -13.96672 7 -0.03671 -13.71733 8 -0.03663 -13.46794 9 -0.03656 -13.21854 10 -0.03648 -12.96913 11 -0.03639 -12.71972 12 -0.03630 -12.47030 13 -0.03620 -12.22088 14 -0.03610 -11.97145 15 -0.03600 -11.72202 16 -0.03589 -11.47259 17 -0.03577 -11.22317 18 -0.03565 -10.97375 19 -0.03552 -10.72435 20 -0.03539 -10.47496 21 -0.03525 -10.22558 22 -0.03510 -9.97618 23 -0.03494 -9.72676 24 -0.03478 -9.47733 25 -0.03461 -9.22789 26 -0.03444 -8.97846 27 -0.03427 -8.72903 28 -0.03409 -8.47960 29 -0.03391 -8.23018 30 -0.03372 -7.98076 31 -0.03353 -7.73133 32 -0.03333 -7.48190 33 -0.03312 -7.23247 34 -0.03291 -6.98304 35 -0.03269 -6.73360 36 -0.03245 -6.48416 37 -0.03221 -6.23472 38 -0.03195 -5.98529 39 -0.03168 -5.73586 40 -0.03139 -5.48643 41 -0.03108 -5.23701 42 -0.03074 -4.98761 43 -0.03038 -4.73822 44 -0.02999 -4.48885 45 -0.02954 -4.23949 46 -0.02904 -3.99015 47 -0.02845 -3.74081 48 -0.02777 -3.49146 49 -0.02696 -3.24209 50 -0.02600 -2.99268 51 -0.02485 -2.74326 52 -0.02348 -2.49382 53 -0.02186 -2.24438 54 -0.01996 -1.99494 55 -0.01777 -1.74552 56 -0.01526 -1.49613 57 -0.01246 -1.24676 58 -0.00942 -0.99741 59 -0.00627 -0.74808 60 -0.00328 -0.49875 61 -0.00095 -0.24941 62 0.00000 0.00000 63 -0.00116 0.24948 64 -0.00472 0.49889 65 -0.01037 0.74830 66 -0.01758 0.99771 67 -0.02587 1.24711 68 -0.03493 1.49652 69 -0.04452 1.74594 70 -0.05448 1.99536 71 -0.06462 2.24480 72 -0.07475 2.49424 73 -0.08462 2.74368 74 -0.09393 2.99313 75 -0.10232 3.24256 76 -0.10941 3.49197 77 -0.11476 3.74123 78 -0.11805 3.98930 79 -0.11953 4.22792 80 -0.12039 4.47475 81 -0.12107 4.72412 82 -0.12159 4.97358 83 -0.12199 5.22304 84 -0.12228 5.47251 85 -0.12248 5.72198 86 -0.12260 5.97146 87 -0.12265 6.22099 -------------------------------------------------------------------------- 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 -2.533350 -0.663630 -0.365305 2 1 0 -3.455755 -1.258823 -0.393325 3 1 0 -1.605838 -1.254112 -0.337555 4 6 0 -2.533751 0.662427 -0.365455 5 1 0 -3.456515 1.257057 -0.393610 6 1 0 -1.606598 1.253478 -0.337842 7 6 0 0.914303 -1.502748 0.528486 8 1 0 0.137368 -1.105507 1.195051 9 1 0 0.966797 -2.598109 0.479542 10 6 0 1.741770 -0.724370 -0.173113 11 1 0 2.506842 -1.182857 -0.825864 12 6 0 1.741507 0.725231 -0.172951 13 1 0 2.506619 1.184142 -0.825356 14 6 0 0.913518 1.503149 0.528542 15 1 0 0.136498 1.105475 1.194749 16 1 0 0.965625 2.598541 0.479856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098121 0.000000 3 H 1.099872 1.850763 0.000000 4 C 1.326057 2.131213 2.129536 0.000000 5 H 2.131214 2.515881 3.119955 1.098122 0.000000 6 H 2.129536 3.119955 2.507590 1.099871 1.850761 7 C 3.659139 4.472878 2.676370 4.168476 5.250794 8 H 3.124533 3.931536 2.325883 3.563096 4.584927 9 H 4.087421 4.702611 3.015365 4.857876 5.932149 10 C 4.279869 5.229570 3.393250 4.498920 5.567481 11 H 5.087755 5.978747 4.142180 5.387451 6.457681 12 C 4.498926 5.567456 3.892250 4.280050 5.229815 13 H 5.387689 6.457912 4.805761 5.088126 5.979188 14 C 4.168309 5.250608 3.834028 3.659196 4.473044 15 H 3.562526 4.584339 3.309281 3.124221 3.931361 16 H 4.857868 5.932141 4.703565 4.087630 4.702961 6 7 8 9 10 6 H 0.000000 7 C 3.834350 0.000000 8 H 3.309983 1.098060 0.000000 9 H 4.703743 1.097710 1.851422 0.000000 10 C 3.892375 1.335221 2.142719 2.130127 0.000000 11 H 4.805650 2.114894 3.115202 2.465514 1.105273 12 C 3.393529 2.477936 2.792184 3.474264 1.449601 13 H 4.142587 3.404076 3.864956 4.287101 2.157043 14 C 2.676554 3.005897 2.802094 4.101897 2.477936 15 H 2.325752 2.802091 2.210983 3.862312 2.792182 16 H 3.015651 4.101898 3.862316 5.196650 3.474263 11 12 13 14 15 11 H 0.000000 12 C 2.157042 0.000000 13 H 2.367000 1.105273 0.000000 14 C 3.404075 1.335221 2.114894 0.000000 15 H 3.864954 2.142718 3.115202 1.098060 0.000000 16 H 4.287100 2.130127 2.465515 1.097710 1.851423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648691 1.6480953 1.2758574 ********************************************************************** 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 4.221213 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892124 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887285 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 0.887286 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.211703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886964 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.135207 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879816 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135209 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.879816 0.000000 0.000000 0.000000 14 C 0.000000 4.211702 0.000000 0.000000 15 H 0.000000 0.000000 0.885687 0.000000 16 H 0.000000 0.000000 0.000000 0.886964 Mulliken charges: 1 1 C -0.221213 2 H 0.107876 3 H 0.112715 4 C -0.221213 5 H 0.107876 6 H 0.112714 7 C -0.211703 8 H 0.114311 9 H 0.113036 10 C -0.135207 11 H 0.120184 12 C -0.135209 13 H 0.120184 14 C -0.211702 15 H 0.114313 16 H 0.113036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000622 4 C -0.000623 7 C 0.015645 10 C -0.015023 12 C -0.015025 14 C 0.015647 APT charges: 1 1 C -0.221213 2 H 0.107876 3 H 0.112715 4 C -0.221213 5 H 0.107876 6 H 0.112714 7 C -0.211703 8 H 0.114311 9 H 0.113036 10 C -0.135207 11 H 0.120184 12 C -0.135209 13 H 0.120184 14 C -0.211702 15 H 0.114313 16 H 0.113036 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000622 4 C -0.000623 7 C 0.015645 10 C -0.015023 12 C -0.015025 14 C 0.015647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0272 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296429505931D+02 E-N=-2.153022074389D+02 KE=-2.113330277979D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.409 -0.007 56.845 -13.901 -0.005 19.554 This type of calculation cannot be archived. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 5 minutes 23.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 17:01:28 2016.