Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.ch k Default route: MaxDisk=10GB ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 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=2,116=1,140=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=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3833 -1.41431 0.5124 C 1.25485 -0.69913 -0.28663 H 0.27136 -2.49821 0.37034 H 0.08915 -1.0472 1.50759 H 1.84263 -1.22328 -1.05724 C 1.25534 0.69834 -0.28672 C 0.38425 1.41415 0.51221 H 1.84328 1.22198 -1.05756 H 0.27319 2.49815 0.37032 H 0.08987 1.04717 1.50737 C -1.45622 -0.69102 -0.25219 C -1.4559 0.69188 -0.25192 H -2.00137 -1.24108 0.5293 H -1.30101 -1.24084 -1.19177 H -2.00028 1.2419 0.53011 H -1.30057 1.24199 -1.1913 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 0.383300 -1.414313 0.512396 2 6 0 1.254848 -0.699134 -0.286630 3 1 0 0.271361 -2.498212 0.370338 4 1 0 0.089154 -1.047203 1.507585 5 1 0 1.842635 -1.223284 -1.057239 6 6 0 1.255339 0.698339 -0.286723 7 6 0 0.384254 1.414149 0.512211 8 1 0 1.843275 1.221981 -1.057561 9 1 0 0.273194 2.498146 0.370316 10 1 0 0.089872 1.047166 1.507374 11 6 0 -1.456218 -0.691016 -0.252191 12 6 0 -1.455901 0.691881 -0.251922 13 1 0 -2.001367 -1.241078 0.529302 14 1 0 -1.301007 -1.240844 -1.191773 15 1 0 -2.000275 1.241903 0.530111 16 1 0 -1.300569 1.241993 -1.191303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 H 1.098884 2.153029 0.000000 4 H 1.100770 2.167764 1.852555 0.000000 5 H 2.151721 1.101846 2.476351 3.111916 0.000000 6 C 2.421228 1.397474 3.408501 2.761602 2.152034 7 C 2.828463 2.421167 3.916560 2.671349 3.397956 8 H 3.397990 2.152037 4.283648 3.847871 2.445265 9 H 3.916586 3.408493 4.996358 3.727834 4.283702 10 H 2.671135 2.761374 3.727666 2.094369 3.847643 11 C 2.119334 2.711297 2.576437 2.368936 3.437127 12 C 2.898774 3.047012 3.680670 2.916757 3.898298 13 H 2.391011 3.400351 2.602105 2.316227 4.158579 14 H 2.402327 2.764982 2.548236 3.042463 3.146568 15 H 3.568926 3.876921 4.378849 3.249797 4.833713 16 H 3.576865 3.334151 4.347277 3.802071 3.996911 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101844 2.151710 0.000000 9 H 2.153047 1.098871 2.476406 0.000000 10 H 2.167666 1.100767 3.111893 1.852525 0.000000 11 C 3.046973 2.898856 3.898056 3.680915 2.916803 12 C 2.711471 2.119372 3.437241 2.576731 2.368705 13 H 3.877289 3.569553 4.833846 4.379578 3.250533 14 H 3.333835 3.576682 3.996252 4.347215 3.801964 15 H 3.400251 2.390809 4.158603 2.602372 2.315531 16 H 2.765229 2.402129 3.146752 2.548197 3.042062 11 12 13 14 15 11 C 0.000000 12 C 1.382897 0.000000 13 H 1.100221 2.155034 0.000000 14 H 1.099644 2.154701 1.858119 0.000000 15 H 2.155034 1.100201 2.482981 3.101273 0.000000 16 H 2.154688 1.099631 3.101167 2.482836 1.858185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764682 3.8581395 2.4541033 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 142.1992253549 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) = 0.111654664592 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=5.55D-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=1.66D-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 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165133 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897610 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165111 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897603 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212145 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212135 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895375 0.000000 0.000000 0.000000 14 H 0.000000 0.892011 0.000000 0.000000 15 H 0.000000 0.000000 0.895375 0.000000 16 H 0.000000 0.000000 0.000000 0.891992 Mulliken charges: 1 1 C -0.169118 2 C -0.165133 3 H 0.102390 4 H 0.109937 5 H 0.121457 6 C -0.165111 7 C -0.169163 8 H 0.121458 9 H 0.102397 10 H 0.109920 11 C -0.212145 12 C -0.212135 13 H 0.104625 14 H 0.107989 15 H 0.104625 16 H 0.108008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043209 2 C -0.043675 6 C -0.043653 7 C 0.043154 11 C 0.000468 12 C 0.000497 APT charges: 1 1 C -0.169118 2 C -0.165133 3 H 0.102390 4 H 0.109937 5 H 0.121457 6 C -0.165111 7 C -0.169163 8 H 0.121458 9 H 0.102397 10 H 0.109920 11 C -0.212145 12 C -0.212135 13 H 0.104625 14 H 0.107989 15 H 0.104625 16 H 0.108008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043209 2 C -0.043675 6 C -0.043653 7 C 0.043154 11 C 0.000468 12 C 0.000497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5605 N-N= 1.421992253549D+02 E-N=-2.403660703933D+02 KE=-2.140087633730D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.342 0.002 63.270 -7.305 0.002 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016080 -0.000000875 -0.000008067 2 6 0.000001604 -0.000038175 0.000000941 3 1 0.000003673 -0.000001248 0.000005680 4 1 -0.000009845 -0.000004977 -0.000007777 5 1 -0.000003742 -0.000004185 0.000001358 6 6 -0.000019452 0.000024540 -0.000023916 7 6 0.000035149 0.000002312 0.000027974 8 1 0.000008380 0.000004006 0.000009369 9 1 -0.000008948 0.000003698 -0.000007490 10 1 -0.000006992 0.000010543 0.000006674 11 6 -0.000033427 0.000010473 -0.000010486 12 6 -0.000004531 -0.000018717 -0.000012236 13 1 0.000018146 0.000006599 0.000013546 14 1 0.000009821 0.000004800 0.000001377 15 1 -0.000011036 -0.000001658 0.000005084 16 1 0.000005120 0.000002864 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038175 RMS 0.000013599 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 0.340309 -1.409694 0.511940 2 6 0 1.230019 -0.694180 -0.284955 3 1 0 0.240808 -2.495472 0.371529 4 1 0 0.076686 -1.051347 1.519821 5 1 0 1.822244 -1.225959 -1.046720 6 6 0 1.230505 0.693397 -0.285046 7 6 0 0.341261 1.409553 0.511758 8 1 0 1.822884 1.224666 -1.047046 9 1 0 0.242635 2.495418 0.371507 10 1 0 0.077410 1.051312 1.519614 11 6 0 -1.467374 -0.697907 -0.242170 12 6 0 -1.467053 0.698777 -0.241905 13 1 0 -2.039211 -1.237736 0.528326 14 1 0 -1.339205 -1.237631 -1.192466 15 1 0 -2.038113 1.238592 0.529147 16 1 0 -1.338797 1.238799 -1.192004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392331 0.000000 3 H 1.099331 2.157350 0.000000 4 H 1.101696 2.171396 1.852298 0.000000 5 H 2.158544 1.101729 2.474678 3.108794 0.000000 6 C 2.418807 1.387577 3.402862 2.762784 2.148076 7 C 2.819247 2.418746 3.908833 2.672493 3.401190 8 H 3.401224 2.148079 4.284244 3.849449 2.450626 9 H 3.908857 3.402852 4.990890 3.731716 4.284295 10 H 2.672279 2.762556 3.731551 2.102659 3.849218 11 C 2.083996 2.697734 2.554555 2.369315 3.427495 12 C 2.877584 3.035848 3.673733 2.923995 3.895100 13 H 2.385782 3.412439 2.608634 2.344104 4.170341 14 H 2.399036 2.778458 2.554347 3.065282 3.164829 15 H 3.559580 3.883175 4.377392 3.270723 4.843524 16 H 3.568941 3.340353 4.345638 3.821303 4.011024 6 7 8 9 10 6 C 0.000000 7 C 1.392312 0.000000 8 H 1.101728 2.158532 0.000000 9 H 2.157367 1.099318 2.474731 0.000000 10 H 2.171297 1.101693 3.108774 1.852266 0.000000 11 C 3.035805 2.877665 3.894857 3.673970 2.924040 12 C 2.697908 2.084037 3.427608 2.554843 2.369092 13 H 3.883541 3.560205 4.843656 4.378110 3.271464 14 H 3.340013 3.568743 4.010345 4.345559 3.821182 15 H 3.412332 2.385571 4.170357 2.608883 2.343403 16 H 2.778731 2.398865 3.165034 2.554326 3.064909 11 12 13 14 15 11 C 0.000000 12 C 1.396684 0.000000 13 H 1.100944 2.161181 0.000000 14 H 1.100359 2.160922 1.857723 0.000000 15 H 2.161181 1.100923 2.476329 3.095820 0.000000 16 H 2.160914 1.100346 3.095698 2.476430 1.857795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905722 3.8932770 2.4704845 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 142.2994412652 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.050392 0.000013 0.007372 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) = 0.110503896960 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014303326 0.003651132 -0.003130938 2 6 0.001717739 0.004091366 -0.002157665 3 1 -0.000201279 0.000193053 -0.000139117 4 1 0.001096907 -0.000438126 0.000285658 5 1 0.000462974 -0.000176467 0.000553434 6 6 0.001692626 -0.004106521 -0.002182118 7 6 -0.014286466 -0.003641728 -0.003092394 8 1 0.000475076 0.000176138 0.000561210 9 1 -0.000214360 -0.000190743 -0.000152289 10 1 0.001100299 0.000442807 0.000300334 11 6 0.012809166 -0.006953842 0.005221382 12 6 0.012841977 0.006938996 0.005216185 13 1 -0.000716435 0.000398735 -0.000515172 14 1 -0.000861189 0.000389274 -0.000121088 15 1 -0.000745592 -0.000392511 -0.000522696 16 1 -0.000868115 -0.000381561 -0.000124727 ------------------------------------------------------------------- Cartesian Forces: Max 0.014303326 RMS 0.004544901 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 = 0.000011108 at pt 45 Maximum DWI gradient std dev = 0.023955133 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 0.24951 # 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 0.323768 -1.405503 0.507933 2 6 0 1.231927 -0.689390 -0.287392 3 1 0 0.238232 -2.493268 0.369560 4 1 0 0.091070 -1.056266 1.527168 5 1 0 1.829288 -1.228826 -1.039323 6 6 0 1.232387 0.688593 -0.287496 7 6 0 0.324731 1.405372 0.507792 8 1 0 1.830036 1.227527 -1.039558 9 1 0 0.239919 2.493186 0.369395 10 1 0 0.091865 1.056322 1.527058 11 6 0 -1.452350 -0.705545 -0.236011 12 6 0 -1.452008 0.706410 -0.235751 13 1 0 -2.050895 -1.233669 0.522942 14 1 0 -1.350946 -1.233708 -1.196541 15 1 0 -2.050031 1.234538 0.523617 16 1 0 -1.350583 1.234906 -1.196093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403607 0.000000 3 H 1.099862 2.161710 0.000000 4 H 1.102249 2.174576 1.851132 0.000000 5 H 2.166058 1.101468 2.472898 3.104521 0.000000 6 C 2.417341 1.377984 3.397692 2.764081 2.144302 7 C 2.810875 2.417303 3.902049 2.674582 3.405327 8 H 3.405352 2.144309 4.285297 3.850688 2.456353 9 H 3.902051 3.397682 4.986455 3.736470 4.285319 10 H 2.674505 2.763961 3.736418 2.112589 3.850565 11 C 2.048899 2.684817 2.533917 2.369378 3.418813 12 C 2.857731 3.025629 3.668959 2.931894 3.893298 13 H 2.380920 3.424880 2.617293 2.372332 4.182884 14 H 2.395707 2.791785 2.562158 3.086987 3.184121 15 H 3.550350 3.889792 4.376805 3.292296 4.853871 16 H 3.560747 3.346343 4.344524 3.839790 4.025684 6 7 8 9 10 6 C 0.000000 7 C 1.403600 0.000000 8 H 1.101468 2.166071 0.000000 9 H 2.161725 1.099857 2.472957 0.000000 10 H 2.174539 1.102255 3.104524 1.851130 0.000000 11 C 3.025572 2.857837 3.893137 3.669084 2.932097 12 C 2.684953 2.048952 3.418988 2.534046 2.369278 13 H 3.889968 3.550827 4.853919 4.377312 3.292983 14 H 3.345925 3.560532 4.025042 4.344278 3.839783 15 H 3.424942 2.380952 4.183120 2.617605 2.371998 16 H 2.792086 2.395613 3.184478 2.561976 3.086762 11 12 13 14 15 11 C 0.000000 12 C 1.411956 0.000000 13 H 1.101445 2.167531 0.000000 14 H 1.100844 2.167346 1.856490 0.000000 15 H 2.167529 1.101450 2.468207 3.088673 0.000000 16 H 2.167364 1.100841 3.088590 2.468614 1.856510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023510 3.9267073 2.4853056 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 142.3859550278 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000190 0.000002 0.000138 Rot= 1.000000 0.000002 0.000056 -0.000001 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) = 0.106950476041 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=3.72D-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=9.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.97D-08 Max=6.92D-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=6.92D-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 -0.028370465 0.007529610 -0.007056250 2 6 0.002902027 0.007061026 -0.003969881 3 1 -0.000416025 0.000378933 -0.000310037 4 1 0.002064920 -0.000779008 0.000742983 5 1 0.001022514 -0.000401311 0.001146741 6 6 0.002887969 -0.007068761 -0.003969786 7 6 -0.028372191 -0.007514395 -0.007034525 8 1 0.001024675 0.000400537 0.001150017 9 1 -0.000420806 -0.000378945 -0.000314687 10 1 0.002068715 0.000782067 0.000744617 11 6 0.025932098 -0.012814908 0.010721053 12 6 0.025940832 0.012805069 0.010714869 13 1 -0.001506164 0.000709598 -0.000921128 14 1 -0.001623293 0.000686354 -0.000357837 15 1 -0.001509205 -0.000709388 -0.000927348 16 1 -0.001625601 -0.000686476 -0.000358799 ------------------------------------------------------------------- Cartesian Forces: Max 0.028372191 RMS 0.009018780 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 = 0.000011148 at pt 13 Maximum DWI gradient std dev = 0.012735538 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 0.49895 # 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 0.307151 -1.401114 0.503615 2 6 0 1.233553 -0.685344 -0.289690 3 1 0 0.235217 -2.490805 0.367299 4 1 0 0.104845 -1.061224 1.533297 5 1 0 1.836796 -1.231866 -1.031272 6 6 0 1.234006 0.684543 -0.289793 7 6 0 0.308112 1.400993 0.503483 8 1 0 1.837558 1.230564 -1.031492 9 1 0 0.236879 2.490720 0.367110 10 1 0 0.105660 1.061294 1.533202 11 6 0 -1.437068 -0.712871 -0.229657 12 6 0 -1.436721 0.713729 -0.229402 13 1 0 -2.061761 -1.229156 0.517348 14 1 0 -1.361773 -1.229316 -1.199766 15 1 0 -2.060916 1.230037 0.518002 16 1 0 -1.361424 1.230514 -1.199326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414172 0.000000 3 H 1.100538 2.165179 0.000000 4 H 1.103041 2.176821 1.849393 0.000000 5 H 2.173554 1.101150 2.471029 3.099321 0.000000 6 C 2.416304 1.369887 3.392962 2.765206 2.141441 7 C 2.802108 2.416271 3.894863 2.676630 3.409442 8 H 3.409462 2.141447 4.286339 3.851328 2.462430 9 H 3.894861 3.392953 4.981526 3.740819 4.286357 10 H 2.676584 2.765108 3.740792 2.122517 3.851226 11 C 2.013371 2.671437 2.512756 2.367879 3.410298 12 C 2.837422 3.015195 3.663396 2.938365 3.891561 13 H 2.375184 3.436005 2.624953 2.398861 4.194875 14 H 2.390884 2.803544 2.568545 3.106261 3.203005 15 H 3.539901 3.895456 4.374883 3.312283 4.863473 16 H 3.551002 3.351396 4.341865 3.856065 4.039823 6 7 8 9 10 6 C 0.000000 7 C 1.414166 0.000000 8 H 1.101150 2.173568 0.000000 9 H 2.165193 1.100534 2.471083 0.000000 10 H 2.176791 1.103044 3.099319 1.849392 0.000000 11 C 3.015132 2.837529 3.891408 3.663500 2.938596 12 C 2.671569 2.013428 3.410479 2.512859 2.367808 13 H 3.895613 3.540364 4.863519 4.375363 3.312980 14 H 3.350967 3.550789 4.039189 4.341597 3.856082 15 H 3.436074 2.375233 4.195120 2.625253 2.398575 16 H 2.803853 2.390810 3.203381 2.568348 3.106072 11 12 13 14 15 11 C 0.000000 12 C 1.426600 0.000000 13 H 1.102183 2.173272 0.000000 14 H 1.101588 2.173166 1.854309 0.000000 15 H 2.173263 1.102182 2.459193 3.080251 0.000000 16 H 2.173184 1.101585 3.080166 2.459831 1.854320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153520 3.9620316 2.5004743 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 142.4899602331 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101302369870 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.74D-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=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=9.42D-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 -0.039541333 0.010928079 -0.010750360 2 6 0.003319718 0.008218039 -0.005149914 3 1 -0.000662765 0.000548708 -0.000483789 4 1 0.002663098 -0.001035244 0.000905586 5 1 0.001514457 -0.000613457 0.001705800 6 6 0.003306176 -0.008225227 -0.005146564 7 6 -0.039546552 -0.010905418 -0.010731099 8 1 0.001516083 0.000612890 0.001707791 9 1 -0.000666440 -0.000549153 -0.000487138 10 1 0.002666383 0.001036772 0.000907733 11 6 0.036673011 -0.016808772 0.015390921 12 6 0.036684443 0.016790437 0.015379632 13 1 -0.001936866 0.001017125 -0.001211531 14 1 -0.002023641 0.000985446 -0.000410811 15 1 -0.001939208 -0.001014366 -0.001213800 16 1 -0.002026563 -0.000985859 -0.000412460 ------------------------------------------------------------------- Cartesian Forces: Max 0.039546552 RMS 0.012574214 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 = 0.000013824 at pt 28 Maximum DWI gradient std dev = 0.007651223 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 0.74839 # 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 0.290475 -1.396445 0.498862 2 6 0 1.234811 -0.682094 -0.291789 3 1 0 0.231588 -2.488040 0.364696 4 1 0 0.117490 -1.066068 1.538032 5 1 0 1.844649 -1.235132 -1.022541 6 6 0 1.235259 0.681291 -0.291890 7 6 0 0.291434 1.396334 0.498737 8 1 0 1.845417 1.233828 -1.022753 9 1 0 0.233235 2.487953 0.364494 10 1 0 0.118319 1.066144 1.537948 11 6 0 -1.421472 -0.719711 -0.223071 12 6 0 -1.421120 0.720560 -0.222820 13 1 0 -2.071275 -1.224227 0.511862 14 1 0 -1.371228 -1.224507 -1.201999 15 1 0 -2.070439 1.225121 0.512508 16 1 0 -1.370893 1.225703 -1.201567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423797 0.000000 3 H 1.101385 2.167688 0.000000 4 H 1.104060 2.178093 1.847090 0.000000 5 H 2.180859 1.100796 2.469042 3.093250 0.000000 6 C 2.415552 1.363384 3.388675 2.766096 2.139599 7 C 2.792779 2.415523 3.887147 2.678398 3.413411 8 H 3.413428 2.139604 4.287396 3.851347 2.468961 9 H 3.887143 3.388667 4.975994 3.744551 4.287411 10 H 2.678372 2.766012 3.744539 2.132212 3.851258 11 C 1.977351 2.657438 2.490997 2.364287 3.401817 12 C 2.816397 3.004358 3.656739 2.942782 3.889670 13 H 2.368056 3.445283 2.630981 2.422546 4.205826 14 H 2.384060 2.813207 2.572949 3.122364 3.220898 15 H 3.527989 3.899877 4.371355 3.329907 4.872077 16 H 3.539387 3.355157 4.337398 3.869484 4.053082 6 7 8 9 10 6 C 0.000000 7 C 1.423792 0.000000 8 H 1.100795 2.180872 0.000000 9 H 2.167700 1.101382 2.469092 0.000000 10 H 2.178066 1.104062 3.093246 1.847090 0.000000 11 C 3.004291 2.816504 3.889520 3.656829 2.943029 12 C 2.657567 1.977411 3.401999 2.491085 2.364234 13 H 3.900024 3.528442 4.872120 4.371815 3.330611 14 H 3.354719 3.539174 4.052449 4.337115 3.869514 15 H 3.445352 2.368110 4.206070 2.631267 2.422284 16 H 2.813526 2.384005 3.221287 2.572752 3.122204 11 12 13 14 15 11 C 0.000000 12 C 1.440271 0.000000 13 H 1.103135 2.178224 0.000000 14 H 1.102562 2.178203 1.851320 0.000000 15 H 2.178212 1.103134 2.449348 3.070685 0.000000 16 H 2.178222 1.102559 3.070592 2.450210 1.851329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4302131 4.0000042 2.5163364 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 142.6175905449 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940999085581E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=4.06D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047487704 0.013803699 -0.014130439 2 6 0.002968407 0.007906134 -0.005626574 3 1 -0.000950290 0.000716686 -0.000663986 4 1 0.002873089 -0.001175233 0.000813475 5 1 0.001883282 -0.000789448 0.002191761 6 6 0.002956059 -0.007912521 -0.005622222 7 6 -0.047495743 -0.013776434 -0.014111316 8 1 0.001884596 0.000788784 0.002193346 9 1 -0.000953452 -0.000716847 -0.000666606 10 1 0.002876164 0.001176173 0.000815311 11 6 0.044782732 -0.018733408 0.019078078 12 6 0.044795156 0.018709817 0.019064241 13 1 -0.001998349 0.001279811 -0.001366419 14 1 -0.002065497 0.001244036 -0.000299523 15 1 -0.001999612 -0.001276442 -0.001367781 16 1 -0.002068836 -0.001244807 -0.000301346 ------------------------------------------------------------------- Cartesian Forces: Max 0.047495743 RMS 0.015142124 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 = 0.000011777 at pt 45 Maximum DWI gradient std dev = 0.005166038 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 0.99783 # 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 0.273790 -1.391498 0.493660 2 6 0 1.235685 -0.679554 -0.293671 3 1 0 0.227246 -2.484967 0.361718 4 1 0 0.128714 -1.070668 1.541335 5 1 0 1.852687 -1.238592 -1.013181 6 6 0 1.236129 0.678749 -0.293771 7 6 0 0.274746 1.391397 0.493542 8 1 0 1.853460 1.237285 -1.013387 9 1 0 0.228881 2.484880 0.361507 10 1 0 0.129555 1.070746 1.541257 11 6 0 -1.405591 -0.726016 -0.216264 12 6 0 -1.405235 0.726857 -0.216019 13 1 0 -2.079170 -1.218976 0.506674 14 1 0 -1.379064 -1.219370 -1.203209 15 1 0 -2.078337 1.219885 0.507316 16 1 0 -1.378742 1.220562 -1.202785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432480 0.000000 3 H 1.102383 2.169332 0.000000 4 H 1.105261 2.178441 1.844301 0.000000 5 H 2.187891 1.100413 2.466952 3.086395 0.000000 6 C 2.414968 1.358303 3.384761 2.766666 2.138666 7 C 2.782895 2.414942 3.878895 2.679731 3.417155 8 H 3.417170 2.138670 4.288431 3.850714 2.475877 9 H 3.878890 3.384753 4.969847 3.747525 4.288444 10 H 2.679722 2.766593 3.747526 2.141414 3.850634 11 C 1.940922 2.642819 2.468629 2.358396 3.393256 12 C 2.794673 2.993072 3.648916 2.944891 3.887481 13 H 2.359312 3.452505 2.635014 2.442799 4.215429 14 H 2.375061 2.820562 2.575066 3.134968 3.237389 15 H 3.514542 3.902844 4.366101 3.344682 4.879443 16 H 3.525854 3.357404 4.331029 3.879736 4.065159 6 7 8 9 10 6 C 0.000000 7 C 1.432476 0.000000 8 H 1.100412 2.187904 0.000000 9 H 2.169342 1.102380 2.466999 0.000000 10 H 2.178416 1.105262 3.086388 1.844302 0.000000 11 C 2.993002 2.794780 3.887334 3.648996 2.945150 12 C 2.642946 1.940985 3.393438 2.468707 2.358359 13 H 3.902984 3.514988 4.879486 4.366546 3.345393 14 H 3.356958 3.525642 4.064529 4.330737 3.879775 15 H 3.452572 2.359365 4.215669 2.635285 2.442553 16 H 2.820890 2.375023 3.237790 2.574871 3.134832 11 12 13 14 15 11 C 0.000000 12 C 1.452874 0.000000 13 H 1.104245 2.182371 0.000000 14 H 1.103703 2.182437 1.847660 0.000000 15 H 2.182358 1.104244 2.438861 3.060202 0.000000 16 H 2.182456 1.103701 3.060098 2.439932 1.847668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471634 4.0408555 2.5330104 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 142.7711020913 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000032 0.000000 0.000145 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) = 0.858085905550E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=4.30D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.88D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052940650 0.016197214 -0.017170790 2 6 0.002132281 0.006873399 -0.005613789 3 1 -0.001256072 0.000872582 -0.000842494 4 1 0.002793424 -0.001218636 0.000571750 5 1 0.002133172 -0.000928154 0.002600960 6 6 0.002121322 -0.006878759 -0.005608962 7 6 -0.052950924 -0.016166903 -0.017151690 8 1 0.002134317 0.000927423 0.002602311 9 1 -0.001258898 -0.000872454 -0.000844584 10 1 0.002796266 0.001219292 0.000573314 11 6 0.050794209 -0.019204098 0.021947959 12 6 0.050807109 0.019176658 0.021932212 13 1 -0.001797541 0.001482368 -0.001400354 14 1 -0.001853147 0.001447113 -0.000096318 15 1 -0.001798235 -0.001478768 -0.001401285 16 1 -0.001856633 -0.001448275 -0.000098240 ------------------------------------------------------------------- Cartesian Forces: Max 0.052950924 RMS 0.016969402 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 = 0.000008693 at pt 45 Maximum DWI gradient std dev = 0.003854072 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.24726 # 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 0.257145 -1.386303 0.488030 2 6 0 1.236185 -0.677603 -0.295339 3 1 0 0.222172 -2.481610 0.358363 4 1 0 0.138355 -1.074934 1.543262 5 1 0 1.860765 -1.242200 -1.003256 6 6 0 1.236626 0.676796 -0.295437 7 6 0 0.258097 1.386211 0.487917 8 1 0 1.861542 1.240890 -1.003458 9 1 0 0.223797 2.481523 0.358145 10 1 0 0.139206 1.075015 1.543190 11 6 0 -1.389476 -0.731788 -0.209262 12 6 0 -1.389116 0.732620 -0.209021 13 1 0 -2.085325 -1.213513 0.501931 14 1 0 -1.385174 -1.213999 -1.203445 15 1 0 -2.084493 1.214434 0.502569 16 1 0 -1.384865 1.215187 -1.203029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440293 0.000000 3 H 1.103509 2.170251 0.000000 4 H 1.106606 2.177971 1.841127 0.000000 5 H 2.194606 1.100008 2.464778 3.078868 0.000000 6 C 2.414453 1.354399 3.381139 2.766871 2.138482 7 C 2.772515 2.414430 3.870157 2.680546 3.420627 8 H 3.420639 2.138485 4.289417 3.849441 2.483090 9 H 3.870150 3.381131 4.963133 3.749692 4.289428 10 H 2.680552 2.766807 3.749703 2.149949 3.849368 11 C 1.904197 2.627630 2.445707 2.350183 3.384526 12 C 2.772344 2.981339 3.639979 2.944642 3.884900 13 H 2.348875 3.457639 2.636896 2.459335 4.223510 14 H 2.363892 2.825579 2.574809 3.144023 3.252228 15 H 3.499616 3.904275 4.359156 3.356383 4.885450 16 H 3.510502 3.358043 4.322825 3.886768 4.075877 6 7 8 9 10 6 C 0.000000 7 C 1.440289 0.000000 8 H 1.100007 2.194619 0.000000 9 H 2.170261 1.103506 2.464821 0.000000 10 H 2.177948 1.106607 3.078859 1.841129 0.000000 11 C 2.981266 2.772450 3.884756 3.640050 2.944910 12 C 2.627757 1.904263 3.384708 2.445777 2.350159 13 H 3.904411 3.500056 4.885494 4.359588 3.357100 14 H 3.357591 3.510290 4.075247 4.322526 3.886814 15 H 3.457702 2.348926 4.223744 2.637153 2.459099 16 H 2.825916 2.363868 3.252637 2.574619 3.143908 11 12 13 14 15 11 C 0.000000 12 C 1.464408 0.000000 13 H 1.105468 2.185771 0.000000 14 H 1.104965 2.185914 1.843507 0.000000 15 H 2.185757 1.105466 2.427947 3.049069 0.000000 16 H 2.185933 1.104962 3.048953 2.429186 1.843515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662430 4.0845956 2.5505192 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 142.9506698456 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767522309584E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=7.63D-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=1.64D-08 Max=9.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056628267 0.018139549 -0.019842681 2 6 0.001077309 0.005665057 -0.005328511 3 1 -0.001555088 0.001007763 -0.001011288 4 1 0.002532081 -0.001196030 0.000265704 5 1 0.002285427 -0.001033720 0.002942279 6 6 0.001067683 -0.005669301 -0.005323437 7 6 -0.056640473 -0.018107310 -0.019823753 8 1 0.002286468 0.001032960 0.002943477 9 1 -0.001557663 -0.001007373 -0.001012958 10 1 0.002534648 0.001196564 0.000267041 11 6 0.055233670 -0.018842192 0.024174745 12 6 0.055246842 0.018811974 0.024157632 13 1 -0.001444471 0.001626053 -0.001342728 14 1 -0.001494928 0.001597038 0.000139956 15 1 -0.001444887 -0.001622445 -0.001343472 16 1 -0.001498348 -0.001598587 0.000137993 ------------------------------------------------------------------- Cartesian Forces: Max 0.056640473 RMS 0.018279688 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 = 0.000006267 at pt 45 Maximum DWI gradient std dev = 0.002897651 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.49670 # 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 0.240579 -1.380903 0.482009 2 6 0 1.236341 -0.676112 -0.296806 3 1 0 0.216405 -2.478013 0.354647 4 1 0 0.146383 -1.078830 1.543941 5 1 0 1.868771 -1.245916 -0.992830 6 6 0 1.236779 0.675305 -0.296903 7 6 0 0.241528 1.380820 0.481902 8 1 0 1.869552 1.244603 -0.993028 9 1 0 0.218022 2.477928 0.354424 10 1 0 0.147242 1.078912 1.543874 11 6 0 -1.373184 -0.737061 -0.202095 12 6 0 -1.372820 0.737884 -0.201860 13 1 0 -2.089753 -1.207932 0.497728 14 1 0 -1.389587 -1.208476 -1.202811 15 1 0 -2.088923 1.208865 0.498364 16 1 0 -1.389290 1.209658 -1.202402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447351 0.000000 3 H 1.104742 2.170600 0.000000 4 H 1.108071 2.176819 1.837671 0.000000 5 H 2.200996 1.099588 2.462534 3.070790 0.000000 6 C 2.413940 1.351417 3.377735 2.766705 2.138882 7 C 2.761723 2.413920 3.861012 2.680831 3.423813 8 H 3.423824 2.138885 4.290337 3.847579 2.490519 9 H 3.861005 3.377728 4.955941 3.751081 4.290347 10 H 2.680850 2.766649 3.751100 2.157742 3.847512 11 C 1.867287 2.611954 2.422327 2.339772 3.375569 12 C 2.749544 2.969195 3.630059 2.942150 3.881882 13 H 2.336796 3.460783 2.636654 2.472152 4.230026 14 H 2.350700 2.828383 2.572277 3.149708 3.265332 15 H 3.483352 3.904204 4.350662 3.365021 4.890087 16 H 3.493525 3.357107 4.312954 3.890741 4.085183 6 7 8 9 10 6 C 0.000000 7 C 1.447347 0.000000 8 H 1.099587 2.201008 0.000000 9 H 2.170609 1.104739 2.462574 0.000000 10 H 2.176798 1.108072 3.070778 1.837674 0.000000 11 C 2.969119 2.749648 3.881739 3.630124 2.942424 12 C 2.612079 1.867355 3.375750 2.422392 2.339759 13 H 3.904335 3.483785 4.890131 4.351083 3.365742 14 H 3.356650 3.493315 4.084556 4.312651 3.890792 15 H 3.460842 2.336844 4.230254 2.636898 2.471924 16 H 2.828727 2.350690 3.265748 2.572094 3.149611 11 12 13 14 15 11 C 0.000000 12 C 1.474945 0.000000 13 H 1.106772 2.188519 0.000000 14 H 1.106315 2.188721 1.839039 0.000000 15 H 2.188505 1.106770 2.416797 3.037533 0.000000 16 H 2.188741 1.106312 3.037405 2.418134 1.839047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873474 4.1310780 2.5688131 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 143.1549074698 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671552705825E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.53D-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 -0.058995078 0.019641705 -0.022108747 2 6 -0.000026525 0.004544331 -0.004911458 3 1 -0.001828278 0.001117420 -0.001165076 4 1 0.002172863 -0.001134533 -0.000051224 5 1 0.002361858 -0.001111442 0.003225559 6 6 -0.000035010 -0.004547468 -0.004906253 7 6 -0.059009136 -0.019608439 -0.022090258 8 1 0.002362827 0.001110688 0.003226649 9 1 -0.001830650 -0.001116805 -0.001166400 10 1 0.002175127 0.001135031 -0.000050083 11 6 0.058414870 -0.018040716 0.025859161 12 6 0.058428399 0.018008639 0.025841236 13 1 -0.001020626 0.001719198 -0.001223120 14 1 -0.001073254 0.001702786 0.000372899 15 1 -0.001020927 -0.001715715 -0.001223819 16 1 -0.001076461 -0.001704681 0.000370932 ------------------------------------------------------------------- Cartesian Forces: Max 0.059009136 RMS 0.019197039 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 = 0.000004952 at pt 33 Maximum DWI gradient std dev = 0.002232238 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.74615 # 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 0.224122 -1.375343 0.475645 2 6 0 1.236188 -0.674970 -0.298094 3 1 0 0.210014 -2.474226 0.350594 4 1 0 0.152863 -1.082361 1.543529 5 1 0 1.876637 -1.249712 -0.981941 6 6 0 1.236624 0.674162 -0.298190 7 6 0 0.225067 1.375270 0.475543 8 1 0 1.877421 1.248397 -0.982135 9 1 0 0.211623 2.474143 0.350366 10 1 0 0.153729 1.082444 1.543465 11 6 0 -1.356767 -0.741885 -0.194796 12 6 0 -1.356399 0.742699 -0.194565 13 1 0 -2.092560 -1.202300 0.494111 14 1 0 -1.392427 -1.202851 -1.201432 15 1 0 -2.091730 1.203244 0.494745 16 1 0 -1.392140 1.204026 -1.201029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453779 0.000000 3 H 1.106065 2.170518 0.000000 4 H 1.109636 2.175118 1.834026 0.000000 5 H 2.207067 1.099158 2.460226 3.062254 0.000000 6 C 2.413390 1.349132 3.374492 2.766196 2.139725 7 C 2.750613 2.413372 3.851552 2.680626 3.426729 8 H 3.426738 2.139727 4.291192 3.845193 2.498109 9 H 3.851545 3.374485 4.948369 3.751774 4.291201 10 H 2.680656 2.766146 3.751801 2.164805 3.845132 11 C 1.830292 2.595874 2.398594 2.327376 3.366360 12 C 2.726414 2.956690 3.619317 2.937633 3.878425 13 H 2.323209 3.462114 2.634434 2.481449 4.235033 14 H 2.335716 2.829186 2.567683 3.152341 3.276759 15 H 3.465927 3.902733 4.340805 3.370777 4.893417 16 H 3.475153 3.354702 4.301624 3.891941 4.093132 6 7 8 9 10 6 C 0.000000 7 C 1.453776 0.000000 8 H 1.099157 2.207079 0.000000 9 H 2.170527 1.106062 2.460263 0.000000 10 H 2.175098 1.109637 3.062239 1.834029 0.000000 11 C 2.956612 2.726517 3.878285 3.619377 2.937912 12 C 2.595998 1.830362 3.366539 2.398654 2.327373 13 H 3.902860 3.466353 4.893461 4.341216 3.371501 14 H 3.354241 3.474944 4.092507 4.301318 3.891996 15 H 3.462170 2.323254 4.235254 2.634667 2.481229 16 H 2.829536 2.335717 3.277180 2.567505 3.152260 11 12 13 14 15 11 C 0.000000 12 C 1.484584 0.000000 13 H 1.108137 2.190715 0.000000 14 H 1.107735 2.190946 1.834408 0.000000 15 H 2.190700 1.108135 2.405544 3.025778 0.000000 16 H 2.190965 1.107732 3.025640 2.406877 1.834415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102988 4.1800793 2.5878025 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 143.3816579337 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.571969990044E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.61D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.27D-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 -0.060212272 0.020682558 -0.023911465 2 6 -0.001083929 0.003597468 -0.004439395 3 1 -0.002062956 0.001198193 -0.001300921 4 1 0.001773375 -0.001054250 -0.000348392 5 1 0.002380081 -0.001165913 0.003457916 6 6 -0.001091496 -0.003599568 -0.004434127 7 6 -0.060228277 -0.020649124 -0.023893787 8 1 0.002380992 0.001165190 0.003458928 9 1 -0.002065153 -0.001197398 -0.001301955 10 1 0.001775325 0.001054751 -0.000347425 11 6 0.060435890 -0.016987652 0.027023852 12 6 0.060450066 0.016954640 0.027005704 13 1 -0.000580557 0.001770760 -0.001064988 14 1 -0.000643682 0.001773363 0.000581862 15 1 -0.000580828 -0.001767473 -0.001065728 16 1 -0.000646580 -0.001775543 0.000579921 ------------------------------------------------------------------- Cartesian Forces: Max 0.060450066 RMS 0.019758062 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 = 0.000004839 at pt 19 Maximum DWI gradient std dev = 0.001778272 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 1.99561 # 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 0.207793 -1.369669 0.468983 2 6 0 1.235763 -0.674087 -0.299226 3 1 0 0.203060 -2.470295 0.346210 4 1 0 0.157926 -1.085567 1.542184 5 1 0 1.884340 -1.253581 -0.970584 6 6 0 1.236198 0.673278 -0.299320 7 6 0 0.208734 1.369605 0.468885 8 1 0 1.885127 1.252264 -0.970775 9 1 0 0.204663 2.470215 0.345980 10 1 0 0.158798 1.085653 1.542123 11 6 0 -1.340267 -0.746311 -0.187389 12 6 0 -1.339895 0.747116 -0.187163 13 1 0 -2.093897 -1.196649 0.491088 14 1 0 -1.393864 -1.197139 -1.199431 15 1 0 -2.093068 1.197604 0.491720 16 1 0 -1.393585 1.198307 -1.199034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459693 0.000000 3 H 1.107462 2.170121 0.000000 4 H 1.111288 2.172980 1.830263 0.000000 5 H 2.212835 1.098720 2.457853 3.053316 0.000000 6 C 2.412787 1.347365 3.371370 2.765383 2.140904 7 C 2.739274 2.412770 3.841863 2.680004 3.429407 8 H 3.429414 2.140906 4.291997 3.842348 2.505845 9 H 3.841855 3.371364 4.940511 3.751890 4.292006 10 H 2.680044 2.765340 3.751924 2.171220 3.842292 11 C 1.793290 2.579468 2.374596 2.313245 3.356905 12 C 2.703081 2.943874 3.607899 2.931355 3.874562 13 H 2.308290 3.461836 2.630433 2.487539 4.238643 14 H 2.319197 2.828231 2.561269 3.152293 3.286667 15 H 3.447517 3.899992 4.329765 3.373918 4.895550 16 H 3.455604 3.350968 4.289021 3.890700 4.099846 6 7 8 9 10 6 C 0.000000 7 C 1.459689 0.000000 8 H 1.098720 2.212845 0.000000 9 H 2.170129 1.107459 2.457887 0.000000 10 H 2.172960 1.111288 3.053298 1.830267 0.000000 11 C 2.943795 2.703183 3.874424 3.607954 2.931637 12 C 2.579590 1.793361 3.357081 2.374652 2.313249 13 H 3.900116 3.447936 4.895595 4.330165 3.374642 14 H 3.350505 3.455397 4.099224 4.288714 3.890760 15 H 3.461888 2.308332 4.238857 2.630655 2.487324 16 H 2.828586 2.319208 3.287091 2.561097 3.152226 11 12 13 14 15 11 C 0.000000 12 C 1.493427 0.000000 13 H 1.109547 2.192434 0.000000 14 H 1.109210 2.192653 1.829727 0.000000 15 H 2.192419 1.109545 2.394254 3.013913 0.000000 16 H 2.192672 1.109207 3.013763 2.395446 1.829734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349046 4.2313613 2.6073843 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 143.6286322028 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.470532879310E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060244987 0.021202949 -0.025166388 2 6 -0.002041887 0.002827601 -0.003949437 3 1 -0.002250657 0.001246330 -0.001417329 4 1 0.001371159 -0.000968895 -0.000608285 5 1 0.002352975 -0.001200005 0.003642859 6 6 -0.002048756 -0.002828760 -0.003944158 7 6 -0.060263127 -0.021170292 -0.025149990 8 1 0.002353830 0.001199334 0.003643815 9 1 -0.002252702 -0.001245409 -0.001418120 10 1 0.001372791 0.000969410 -0.000607483 11 6 0.061220778 -0.015732398 0.027627146 12 6 0.061235989 0.015699468 0.027609413 13 1 -0.000159807 0.001787375 -0.000884661 14 1 -0.000241495 0.001814964 0.000754997 15 1 -0.000160081 -0.001784319 -0.000885491 16 1 -0.000244023 -0.001817353 0.000753112 ------------------------------------------------------------------- Cartesian Forces: Max 0.061235989 RMS 0.019936140 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 = 0.001482327 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.24507 # 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 0.191610 -1.363924 0.462058 2 6 0 1.235095 -0.673393 -0.300225 3 1 0 0.195580 -2.466260 0.341480 4 1 0 0.161728 -1.088515 1.540045 5 1 0 1.891907 -1.257535 -0.958697 6 6 0 1.235527 0.672584 -0.300318 7 6 0 0.192545 1.363869 0.461964 8 1 0 1.892697 1.256215 -0.958885 9 1 0 0.197176 2.466184 0.341248 10 1 0 0.162605 1.088602 1.539986 11 6 0 -1.323719 -0.750375 -0.179893 12 6 0 -1.323343 0.751172 -0.179672 13 1 0 -2.093924 -1.190980 0.488648 14 1 0 -1.394078 -1.191321 -1.196916 15 1 0 -2.093095 1.191945 0.489277 16 1 0 -1.393807 1.192482 -1.196526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465186 0.000000 3 H 1.108918 2.169505 0.000000 4 H 1.113014 2.170492 1.826441 0.000000 5 H 2.218304 1.098275 2.455403 3.043977 0.000000 6 C 2.412125 1.345977 3.368344 2.764317 2.142348 7 C 2.727793 2.412111 3.832025 2.679065 3.431890 8 H 3.431896 2.142350 4.292783 3.839097 2.513750 9 H 3.832017 3.368339 4.932444 3.751566 4.292791 10 H 2.679115 2.764279 3.751606 2.177116 3.839044 11 C 1.756350 2.562798 2.350396 2.297624 3.347238 12 C 2.679651 2.930789 3.595914 2.923578 3.870351 13 H 2.292222 3.460142 2.624847 2.490763 4.241001 14 H 2.301389 2.825748 2.553261 3.149929 3.295274 15 H 3.428277 3.896107 4.317678 3.374735 4.896613 16 H 3.435063 3.346038 4.275279 3.887345 4.105492 6 7 8 9 10 6 C 0.000000 7 C 1.465183 0.000000 8 H 1.098275 2.218315 0.000000 9 H 2.169511 1.108915 2.455435 0.000000 10 H 2.170473 1.113013 3.043956 1.826445 0.000000 11 C 2.930709 2.679751 3.870215 3.595965 2.923863 12 C 2.562918 1.756420 3.347410 2.350447 2.297634 13 H 3.896227 3.428688 4.896659 4.318068 3.375460 14 H 3.345573 3.434858 4.104873 4.274971 3.887408 15 H 3.460191 2.292260 4.241208 2.625060 2.490553 16 H 2.826107 2.301407 3.295701 2.553094 3.149874 11 12 13 14 15 11 C 0.000000 12 C 1.501547 0.000000 13 H 1.110988 2.193719 0.000000 14 H 1.110729 2.193871 1.825078 0.000000 15 H 2.193703 1.110986 2.382925 3.001970 0.000000 16 H 2.193889 1.110726 3.001811 2.383803 1.825084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609949 4.2847098 2.6274590 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 143.8938187269 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.369250648680E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058915928 0.021106940 -0.025762035 2 6 -0.002865951 0.002207834 -0.003456508 3 1 -0.002384581 0.001256630 -0.001513330 4 1 0.000990520 -0.000887619 -0.000819671 5 1 0.002289326 -0.001214300 0.003779961 6 6 -0.002872325 -0.002208173 -0.003451268 7 6 -0.058936359 -0.021076133 -0.025747458 8 1 0.002290119 0.001213701 0.003780879 9 1 -0.002386487 -0.001255641 -0.001513915 10 1 0.000991837 0.000888141 -0.000819033 11 6 0.060564367 -0.014240807 0.027578900 12 6 0.060580956 0.014209120 0.027562245 13 1 0.000217454 0.001772127 -0.000692372 14 1 0.000110994 0.001829890 0.000884360 15 1 0.000217178 -0.001769309 -0.000693316 16 1 0.000108879 -0.001832402 0.000882560 ------------------------------------------------------------------- Cartesian Forces: Max 0.060580956 RMS 0.019661552 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= -0.0004798696 Current lowest Hessian eigenvalue = 0.0020902166 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 = 0.001315955 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.49454 # 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 0.175588 -1.358153 0.454892 2 6 0 1.234201 -0.672839 -0.301112 3 1 0 0.187563 -2.462158 0.336346 4 1 0 0.164428 -1.091291 1.537221 5 1 0 1.899413 -1.261607 -0.946140 6 6 0 1.234631 0.672030 -0.301203 7 6 0 0.176517 1.358105 0.454803 8 1 0 1.900205 1.260286 -0.946326 9 1 0 0.189153 2.462084 0.336113 10 1 0 0.165309 1.091380 1.537164 11 6 0 -1.307152 -0.754093 -0.172317 12 6 0 -1.306771 0.754881 -0.172100 13 1 0 -2.092787 -1.185262 0.486780 14 1 0 -1.393234 -1.185346 -1.193974 15 1 0 -2.091959 1.186235 0.487405 16 1 0 -1.392969 1.186498 -1.193590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470326 0.000000 3 H 1.110416 2.168747 0.000000 4 H 1.114798 2.167714 1.822611 0.000000 5 H 2.223463 1.097824 2.452860 3.034182 0.000000 6 C 2.411409 1.344869 3.365405 2.763048 2.144022 7 C 2.716258 2.411397 3.822115 2.677931 3.434226 8 H 3.434230 2.144023 4.293597 3.835471 2.521894 9 H 3.822107 3.365401 4.924242 3.750966 4.293605 10 H 2.677990 2.763016 3.751011 2.182671 3.835423 11 C 1.719534 2.545911 2.326025 2.280739 3.337429 12 C 2.656204 2.917459 3.583419 2.914543 3.865874 13 H 2.275178 3.457195 2.617840 2.491441 4.242258 14 H 2.282504 2.821928 2.543826 3.145566 3.302841 15 H 3.408333 3.891176 4.304626 3.373503 4.896738 16 H 3.413665 3.340010 4.260454 3.882156 4.110259 6 7 8 9 10 6 C 0.000000 7 C 1.470323 0.000000 8 H 1.097824 2.223472 0.000000 9 H 2.168753 1.110413 2.452889 0.000000 10 H 2.167694 1.114798 3.034158 1.822614 0.000000 11 C 2.917379 2.656301 3.865741 3.583466 2.914831 12 C 2.546028 1.719602 3.337597 2.326072 2.280753 13 H 3.891293 3.408736 4.896783 4.305007 3.374226 14 H 3.339545 3.413462 4.109645 4.260148 3.882222 15 H 3.457241 2.275212 4.242457 2.618044 2.491235 16 H 2.822289 2.282528 3.303268 2.543663 3.145520 11 12 13 14 15 11 C 0.000000 12 C 1.508975 0.000000 13 H 1.112447 2.194561 0.000000 14 H 1.112282 2.194580 1.820524 0.000000 15 H 2.194545 1.112445 2.371497 2.989924 0.000000 16 H 2.194597 1.112279 2.989755 2.371844 1.820531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884430 4.3399564 2.6479368 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 144.1756979466 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270565239787E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055957920 0.020268051 -0.025564701 2 6 -0.003524876 0.001705387 -0.002963289 3 1 -0.002457190 0.001221978 -0.001587656 4 1 0.000648186 -0.000816952 -0.000973389 5 1 0.002194585 -0.001206609 0.003864330 6 6 -0.003530923 -0.001705041 -0.002958145 7 6 -0.055980587 -0.020240297 -0.025552510 8 1 0.002195299 0.001206096 0.003865223 9 1 -0.002458966 -0.001220982 -0.001588074 10 1 0.000649191 0.000817461 -0.000972921 11 6 0.058172686 -0.012435099 0.026755417 12 6 0.058190784 0.012405949 0.026740491 13 1 0.000532572 0.001724110 -0.000494015 14 1 0.000398261 0.001816226 0.000963000 15 1 0.000532318 -0.001721515 -0.000495077 16 1 0.000396581 -0.001818764 0.000961316 ------------------------------------------------------------------- Cartesian Forces: Max 0.058190784 RMS 0.018837211 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 = 0.001272048 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.74402 # 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 0.159755 -1.352408 0.447492 2 6 0 1.233087 -0.672387 -0.301904 3 1 0 0.178940 -2.458024 0.330690 4 1 0 0.166176 -1.094016 1.533790 5 1 0 1.906994 -1.265857 -0.932661 6 6 0 1.233516 0.671578 -0.301994 7 6 0 0.160678 1.352368 0.447405 8 1 0 1.907788 1.264534 -0.932843 9 1 0 0.180524 2.457954 0.330455 10 1 0 0.167059 1.094106 1.533734 11 6 0 -1.290595 -0.757448 -0.164662 12 6 0 -1.290209 0.758228 -0.164450 13 1 0 -2.090602 -1.179433 0.485493 14 1 0 -1.391465 -1.179120 -1.190672 15 1 0 -2.089775 1.180415 0.486114 16 1 0 -1.391206 1.180264 -1.190294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475148 0.000000 3 H 1.111934 2.167925 0.000000 4 H 1.116625 2.164680 1.818827 0.000000 5 H 2.228263 1.097365 2.450201 3.023798 0.000000 6 C 2.410645 1.343966 3.362563 2.761637 2.145919 7 C 2.704776 2.410635 3.812223 2.676762 3.436466 8 H 3.436470 2.145919 4.294516 3.831481 2.530390 9 H 3.812215 3.362559 4.915978 3.750294 4.294522 10 H 2.676828 2.761609 3.750345 2.188122 3.831436 11 C 1.682922 2.528842 2.301492 2.262786 3.327593 12 C 2.632804 2.903890 3.570412 2.904459 3.861240 13 H 2.257315 3.453114 2.609517 2.489833 4.242570 14 H 2.262719 2.816906 2.533044 3.139456 3.309671 15 H 3.387782 3.885262 4.290625 3.370456 4.896052 16 H 3.391496 3.332936 4.244512 3.875360 4.114365 6 7 8 9 10 6 C 0.000000 7 C 1.475146 0.000000 8 H 1.097365 2.228272 0.000000 9 H 2.167930 1.111931 2.450227 0.000000 10 H 2.164661 1.116625 3.023770 1.818830 0.000000 11 C 2.903810 2.632897 3.861110 3.570454 2.904748 12 C 2.528955 1.682986 3.327756 2.301533 2.262802 13 H 3.885375 3.388175 4.896098 4.290995 3.371176 14 H 3.332471 3.391294 4.113756 4.244206 3.875429 15 H 3.453157 2.257344 4.242762 2.609712 2.489630 16 H 2.817268 2.262746 3.310097 2.532884 3.139417 11 12 13 14 15 11 C 0.000000 12 C 1.515677 0.000000 13 H 1.113905 2.194900 0.000000 14 H 1.113857 2.194699 1.816128 0.000000 15 H 2.194883 1.113903 2.359848 2.977693 0.000000 16 H 2.194714 1.113854 2.977513 2.359384 1.816134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171733 4.3969862 2.6687357 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 144.4733057003 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.177454086123E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 -0.051060688 0.018539347 -0.024427126 2 6 -0.003979710 0.001290219 -0.002464707 3 1 -0.002457831 0.001133275 -0.001637941 4 1 0.000357629 -0.000762585 -0.001060032 5 1 0.002071290 -0.001171171 0.003885302 6 6 -0.003985567 -0.001289358 -0.002459737 7 6 -0.051085075 -0.018515892 -0.024417802 8 1 0.002071899 0.001170761 0.003886176 9 1 -0.002459476 -0.001132335 -0.001638225 10 1 0.000358335 0.000763049 -0.001059745 11 6 0.053700782 -0.010225904 0.025014143 12 6 0.053720063 0.010200651 0.025001490 13 1 0.000768250 0.001638153 -0.000293120 14 1 0.000606638 0.001767511 0.000983571 15 1 0.000768049 -0.001635760 -0.000294286 16 1 0.000605412 -0.001769960 0.000982039 ------------------------------------------------------------------- Cartesian Forces: Max 0.053720063 RMS 0.017352584 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 = 0.000008791 at pt 19 Maximum DWI gradient std dev = 0.001371282 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.99349 # 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 0.144162 -1.346769 0.439834 2 6 0 1.231744 -0.672012 -0.302615 3 1 0 0.169554 -2.453912 0.324282 4 1 0 0.167106 -1.096868 1.529790 5 1 0 1.914880 -1.270373 -0.917820 6 6 0 1.232171 0.671203 -0.302703 7 6 0 0.145076 1.346735 0.439750 8 1 0 1.915677 1.269048 -0.917999 9 1 0 0.171132 2.453845 0.324046 10 1 0 0.167991 1.096960 1.529736 11 6 0 -1.274091 -0.760375 -0.156916 12 6 0 -1.273698 0.761148 -0.156707 13 1 0 -2.087444 -1.173398 0.484842 14 1 0 -1.388876 -1.172500 -1.187055 15 1 0 -2.086618 1.174389 0.485459 16 1 0 -1.388620 1.173635 -1.186682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479649 0.000000 3 H 1.113447 2.167121 0.000000 4 H 1.118472 2.161404 1.815165 0.000000 5 H 2.232601 1.096900 2.447396 3.012577 0.000000 6 C 2.409841 1.343215 3.359852 2.760158 2.148064 7 C 2.693504 2.409833 3.802479 2.675793 3.438671 8 H 3.438674 2.148064 4.295654 3.827106 2.539421 9 H 3.802473 3.359849 4.907757 3.749853 4.295659 10 H 2.675867 2.760134 3.749909 2.193829 3.827064 11 C 1.646635 2.511622 2.276780 2.243937 3.317923 12 C 2.609501 2.890065 3.556815 2.893512 3.856605 13 H 2.238783 3.447968 2.599911 2.486116 4.242107 14 H 2.242173 2.810760 2.520884 3.131780 3.316153 15 H 3.366703 3.878373 4.275611 3.365785 4.894695 16 H 3.368592 3.324800 4.227294 3.867129 4.118079 6 7 8 9 10 6 C 0.000000 7 C 1.479647 0.000000 8 H 1.096900 2.232610 0.000000 9 H 2.167125 1.113444 2.447419 0.000000 10 H 2.161383 1.118473 3.012545 1.815168 0.000000 11 C 2.889986 2.609590 3.856478 3.556853 2.893802 12 C 2.511729 1.646692 3.318078 2.276814 2.243954 13 H 3.878482 3.367083 4.894741 4.275969 3.366500 14 H 3.324335 3.368390 4.117477 4.226988 3.867200 15 H 3.448007 2.238805 4.242290 2.600095 2.485915 16 H 2.811121 2.242202 3.316575 2.520726 3.131748 11 12 13 14 15 11 C 0.000000 12 C 1.521523 0.000000 13 H 1.115341 2.194592 0.000000 14 H 1.115441 2.194055 1.811971 0.000000 15 H 2.194574 1.115340 2.347787 2.965137 0.000000 16 H 2.194067 1.115438 2.964947 2.346135 1.811976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471613 4.4557353 2.6897654 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 144.7861622511 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.934540305190E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.043922655 0.015768477 -0.022201777 2 6 -0.004172600 0.000936479 -0.001948490 3 1 -0.002369735 0.000979866 -0.001659626 4 1 0.000132465 -0.000731085 -0.001068922 5 1 0.001918634 -0.001096884 0.003823580 6 6 -0.004178336 -0.000935307 -0.001943785 7 6 -0.043947492 -0.015750483 -0.022195591 8 1 0.001919103 0.001096589 0.003824438 9 1 -0.002371226 -0.000979041 -0.001659806 10 1 0.000132881 0.000731460 -0.001068818 11 6 0.046794629 -0.007547657 0.022210615 12 6 0.046814053 0.007527596 0.022200571 13 1 0.000905530 0.001504133 -0.000093021 14 1 0.000720049 0.001671746 0.000938119 15 1 0.000905424 -0.001501914 -0.000094254 16 1 0.000719273 -0.001673975 0.000936767 ------------------------------------------------------------------- Cartesian Forces: Max 0.046814053 RMS 0.015099533 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 = 0.000010071 at pt 19 Maximum DWI gradient std dev = 0.001681570 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 3.24296 # 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 0.128908 -1.341378 0.431851 2 6 0 1.230140 -0.671693 -0.303246 3 1 0 0.159100 -2.449920 0.316671 4 1 0 0.167354 -1.100177 1.525214 5 1 0 1.923496 -1.275292 -0.900820 6 6 0 1.230565 0.670885 -0.303332 7 6 0 0.129813 1.341350 0.431769 8 1 0 1.924295 1.273967 -0.900995 9 1 0 0.160672 2.449857 0.316434 10 1 0 0.168241 1.100270 1.525159 11 6 0 -1.257722 -0.762725 -0.149045 12 6 0 -1.257322 0.763491 -0.148839 13 1 0 -2.083341 -1.167012 0.484978 14 1 0 -1.385551 -1.165251 -1.183147 15 1 0 -2.082514 1.168012 0.485589 16 1 0 -1.385298 1.166376 -1.182780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483764 0.000000 3 H 1.114919 2.166452 0.000000 4 H 1.120311 2.157864 1.811754 0.000000 5 H 2.236275 1.096435 2.444407 3.000056 0.000000 6 C 2.409013 1.342579 3.357360 2.758742 2.150524 7 C 2.682728 2.409006 3.793130 2.675460 3.440917 8 H 3.440918 2.150523 4.297203 3.822288 2.549259 9 H 3.793124 3.357356 4.899777 3.750191 4.297208 10 H 2.675540 2.758722 3.750251 2.200447 3.822250 11 C 1.610907 2.494297 2.251867 2.224378 3.308782 12 C 2.586369 2.875945 3.542451 2.881911 3.852235 13 H 2.219746 3.441771 2.588962 2.480360 4.241097 14 H 2.220997 2.803509 2.507145 3.122654 3.322892 15 H 3.345193 3.870459 4.259437 3.359674 4.892851 16 H 3.344949 3.315508 4.208458 3.857619 4.121816 6 7 8 9 10 6 C 0.000000 7 C 1.483762 0.000000 8 H 1.096435 2.236284 0.000000 9 H 2.166454 1.114918 2.444426 0.000000 10 H 2.157842 1.120312 3.000020 1.811756 0.000000 11 C 2.875867 2.586451 3.852113 3.542484 2.882201 12 C 2.494398 1.610953 3.308929 2.251892 2.224393 13 H 3.870564 3.345558 4.892897 4.259781 3.360382 14 H 3.315046 3.344747 4.121222 4.208153 3.857691 15 H 3.441805 2.219760 4.241269 2.589135 2.480161 16 H 2.803868 2.221024 3.323309 2.506988 3.122626 11 12 13 14 15 11 C 0.000000 12 C 1.526215 0.000000 13 H 1.116727 2.193370 0.000000 14 H 1.117021 2.192323 1.808191 0.000000 15 H 2.193351 1.116727 2.335024 2.952042 0.000000 16 H 2.192331 1.117018 2.951843 2.331626 1.808195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784083 4.5161529 2.7108715 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 145.1138565321 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.225834734576E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.034333245 0.011825986 -0.018765121 2 6 -0.004008348 0.000620702 -0.001391192 3 1 -0.002164844 0.000751029 -0.001643953 4 1 -0.000010571 -0.000731879 -0.000988345 5 1 0.001729862 -0.000963027 0.003644575 6 6 -0.004013922 -0.000619490 -0.001386893 7 6 -0.034356209 -0.011814290 -0.018761959 8 1 0.001730147 0.000962852 0.003645412 9 1 -0.002166133 -0.000750370 -0.001644050 10 1 -0.000010408 0.000732109 -0.000988406 11 6 0.037156586 -0.004418719 0.018225501 12 6 0.037174139 0.004404895 0.018218046 13 1 0.000921444 0.001305148 0.000100059 14 1 0.000715194 0.001508638 0.000819327 15 1 0.000921450 -0.001303090 0.000098815 16 1 0.000714857 -0.001510492 0.000818182 ------------------------------------------------------------------- Cartesian Forces: Max 0.037174139 RMS 0.011998621 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 = 0.000011092 at pt 19 Maximum DWI gradient std dev = 0.002405058 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.49239 # 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 0.114245 -1.336572 0.423362 2 6 0 1.228220 -0.671421 -0.303765 3 1 0 0.147002 -2.446293 0.306833 4 1 0 0.167127 -1.104711 1.519966 5 1 0 1.933746 -1.280814 -0.880033 6 6 0 1.228642 0.670613 -0.303849 7 6 0 0.115139 1.336549 0.423281 8 1 0 1.934546 1.279488 -0.880203 9 1 0 0.148566 2.446234 0.306596 10 1 0 0.168014 1.104805 1.519911 11 6 0 -1.241716 -0.764173 -0.140978 12 6 0 -1.241308 0.764934 -0.140775 13 1 0 -2.078260 -1.160051 0.486283 14 1 0 -1.381649 -1.156956 -1.178941 15 1 0 -2.077433 1.161063 0.486886 16 1 0 -1.381397 1.158072 -1.178581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487306 0.000000 3 H 1.116303 2.166111 0.000000 4 H 1.122095 2.153986 1.808851 0.000000 5 H 2.238868 1.095999 2.441198 2.985289 0.000000 6 C 2.408217 1.342034 3.355292 2.757697 2.153423 7 C 2.673122 2.408212 3.784769 2.676784 3.443334 8 H 3.443334 2.153421 4.299514 3.816934 2.560302 9 H 3.784763 3.355289 4.892527 3.752575 4.299517 10 H 2.676871 2.757682 3.752639 2.209516 3.816900 11 C 1.576309 2.477031 2.226791 2.204436 3.301012 12 C 2.563611 2.861511 3.527001 2.870074 3.848708 13 H 2.200500 3.434493 2.576512 2.472514 4.240000 14 H 2.199395 2.795191 2.491323 3.112160 3.331146 15 H 3.323503 3.861407 4.241880 3.352467 4.890889 16 H 3.320605 3.304912 4.187351 3.847112 4.126436 6 7 8 9 10 6 C 0.000000 7 C 1.487305 0.000000 8 H 1.095999 2.238877 0.000000 9 H 2.166110 1.116303 2.441212 0.000000 10 H 2.153963 1.122096 2.985247 1.808851 0.000000 11 C 2.861434 2.563685 3.848590 3.527027 2.870361 12 C 2.477123 1.576341 3.301147 2.226805 2.204446 13 H 3.861507 3.323850 4.890935 4.242208 3.353164 14 H 3.304454 3.320401 4.125852 4.187046 3.847184 15 H 3.434521 2.200503 4.240158 2.576672 2.472315 16 H 2.795545 2.199417 3.331554 2.491164 3.112133 11 12 13 14 15 11 C 0.000000 12 C 1.529107 0.000000 13 H 1.118025 2.190720 0.000000 14 H 1.118583 2.188869 1.805061 0.000000 15 H 2.190701 1.118026 2.321114 2.938079 0.000000 16 H 2.188871 1.118580 2.937870 2.315029 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107846 4.5779791 2.7316069 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 145.4540342634 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.309622922362E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.022375854 0.006684512 -0.014082614 2 6 -0.003312617 0.000318161 -0.000745225 3 1 -0.001792964 0.000441676 -0.001573154 4 1 -0.000049243 -0.000779609 -0.000808960 5 1 0.001482017 -0.000728023 0.003281859 6 6 -0.003317772 -0.000317291 -0.000741568 7 6 -0.022393404 -0.006679277 -0.014081759 8 1 0.001482059 0.000727959 0.003282643 9 1 -0.001793950 -0.000441221 -0.001573176 10 1 -0.000049263 0.000779630 -0.000809137 11 6 0.024712211 -0.001089850 0.013032616 12 6 0.024724874 0.001082780 0.013027258 13 1 0.000787524 0.001013515 0.000271130 14 1 0.000554356 0.001242701 0.000625530 15 1 0.000787619 -0.001011654 0.000269952 16 1 0.000554406 -0.001244010 0.000624606 ------------------------------------------------------------------- Cartesian Forces: Max 0.024724874 RMS 0.008068071 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 = 0.000011344 at pt 19 Maximum DWI gradient std dev = 0.004248657 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 = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 3.74169 # 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 0.101008 -1.333465 0.413848 2 6 0 1.225986 -0.671196 -0.303949 3 1 0 0.132216 -2.443866 0.291800 4 1 0 0.167041 -1.113005 1.513745 5 1 0 1.948089 -1.287046 -0.851578 6 6 0 1.226404 0.670389 -0.304031 7 6 0 0.101891 1.333444 0.413766 8 1 0 1.948889 1.285718 -0.851742 9 1 0 0.133773 2.443809 0.291563 10 1 0 0.167928 1.113098 1.513688 11 6 0 -1.227013 -0.763984 -0.132574 12 6 0 -1.226597 0.764741 -0.132375 13 1 0 -2.072183 -1.152272 0.489882 14 1 0 -1.378007 -1.146891 -1.174317 15 1 0 -2.071354 1.153301 0.490474 16 1 0 -1.377753 1.147998 -1.173965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489767 0.000000 3 H 1.117523 2.166473 0.000000 4 H 1.123716 2.149551 1.807084 0.000000 5 H 2.239457 1.095720 2.437815 2.966004 0.000000 6 C 2.407758 1.341586 3.354228 2.758089 2.156893 7 C 2.666910 2.407756 3.779400 2.683153 3.446232 8 H 3.446230 2.156892 4.303230 3.811087 2.572764 9 H 3.779395 3.354225 4.887675 3.761085 4.303230 10 H 2.683244 2.758079 3.761154 2.226103 3.811056 11 C 1.544838 2.460728 2.202180 2.185307 3.297246 12 C 2.542315 2.847195 3.510193 2.859697 3.847820 13 H 2.182057 3.426298 2.562581 2.462511 4.240315 14 H 2.178202 2.786504 2.472330 3.100645 3.344656 15 H 3.302884 3.851280 4.223127 3.345690 4.890023 16 H 3.296292 3.293304 4.162926 3.836965 4.134561 6 7 8 9 10 6 C 0.000000 7 C 1.489766 0.000000 8 H 1.095720 2.239462 0.000000 9 H 2.166470 1.117524 2.437821 0.000000 10 H 2.149527 1.123718 2.965954 1.807083 0.000000 11 C 2.847117 2.542376 3.847705 3.510208 2.859978 12 C 2.460809 1.544854 3.297365 2.202180 2.185309 13 H 3.851372 3.303207 4.890069 4.223431 3.346368 14 H 3.292850 3.296084 4.133991 4.162621 3.837035 15 H 3.426318 2.182047 4.240453 2.562725 2.462309 16 H 2.786849 2.178216 3.345047 2.472167 3.100617 11 12 13 14 15 11 C 0.000000 12 C 1.528725 0.000000 13 H 1.119166 2.185672 0.000000 14 H 1.120110 2.182408 1.803182 0.000000 15 H 2.185654 1.119167 2.305574 2.922866 0.000000 16 H 2.182405 1.120108 2.922646 2.294889 1.803183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427883 4.6390329 2.7498998 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 145.7886304866 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.639190564334E-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 -0.009238304 0.000783288 -0.008502244 2 6 -0.001738675 -0.000000326 0.000096321 3 1 -0.001163709 0.000083336 -0.001407264 4 1 0.000034934 -0.000890065 -0.000544701 5 1 0.001090976 -0.000300516 0.002597057 6 6 -0.001742630 0.000000312 0.000098983 7 6 -0.009246439 -0.000783284 -0.008502212 8 1 0.001090708 0.000300519 0.002597713 9 1 -0.001164224 -0.000083109 -0.001407177 10 1 0.000034881 0.000889826 -0.000544892 11 6 0.010359916 0.001473530 0.006997299 12 6 0.010364676 -0.001474392 0.006993100 13 1 0.000478856 0.000589388 0.000383608 14 1 0.000179890 0.000811082 0.000381250 15 1 0.000478928 -0.000587907 0.000382593 16 1 0.000180215 -0.000811681 0.000380566 ------------------------------------------------------------------- Cartesian Forces: Max 0.010364676 RMS 0.003729734 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 = 0.000009381 at pt 33 Maximum DWI gradient std dev = 0.010569132 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 = 0.24810 NET REACTION COORDINATE UP TO THIS POINT = 3.98979 # 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 0.092983 -1.336430 0.402232 2 6 0 1.224841 -0.671049 -0.302221 3 1 0 0.116509 -2.445941 0.263071 4 1 0 0.169403 -1.134355 1.506030 5 1 0 1.971560 -1.291256 -0.811069 6 6 0 1.225253 0.670240 -0.302298 7 6 0 0.093859 1.336406 0.402151 8 1 0 1.972356 1.289925 -0.811223 9 1 0 0.118062 2.445885 0.262839 10 1 0 0.170290 1.134440 1.505971 11 6 0 -1.218941 -0.761533 -0.124272 12 6 0 -1.218522 0.762293 -0.124081 13 1 0 -2.066416 -1.145371 0.499130 14 1 0 -1.380767 -1.136140 -1.168718 15 1 0 -2.065587 1.146424 0.499702 16 1 0 -1.380503 1.137242 -1.168379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489995 0.000000 3 H 1.118451 2.167532 0.000000 4 H 1.124742 2.144382 1.807762 0.000000 5 H 2.236781 1.095981 2.434807 2.939616 0.000000 6 C 2.409382 1.341289 3.355523 2.764315 2.159465 7 C 2.672836 2.409385 3.784971 2.707197 3.449967 8 H 3.449964 2.159463 4.307548 3.807550 2.581181 9 H 3.784966 3.355522 4.891826 3.790288 4.307546 10 H 2.707289 2.764312 3.790359 2.268795 3.807525 11 C 1.526060 2.451922 2.184192 2.173564 3.306296 12 C 2.530155 2.838348 3.496420 2.860221 3.855598 13 H 2.169999 3.420455 2.551934 2.452112 4.247723 14 H 2.163316 2.785016 2.451007 3.091489 3.374918 15 H 3.291426 3.843592 4.209824 3.348108 4.894789 16 H 3.279791 3.287546 4.138755 3.835990 4.154708 6 7 8 9 10 6 C 0.000000 7 C 1.489993 0.000000 8 H 1.095982 2.236780 0.000000 9 H 2.167526 1.118453 2.434801 0.000000 10 H 2.144357 1.124745 2.939559 1.807759 0.000000 11 C 2.838266 2.530200 3.855484 3.496421 2.860484 12 C 2.451993 1.526063 3.306397 2.184181 2.173559 13 H 3.843672 3.291718 4.894830 4.210095 3.348749 14 H 3.287101 3.279578 4.154157 4.138447 3.836049 15 H 3.420465 2.169980 4.247834 2.552063 2.451911 16 H 2.785346 2.163325 3.375283 2.450842 3.091458 11 12 13 14 15 11 C 0.000000 12 C 1.523825 0.000000 13 H 1.119899 2.178645 0.000000 14 H 1.121332 2.172933 1.803307 0.000000 15 H 2.178635 1.119902 2.291795 2.909072 0.000000 16 H 2.172925 1.121331 2.908845 2.273381 1.803307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610933 4.6802411 2.7535503 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 145.9772683569 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.789126585417E-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 -0.001013224 -0.002914362 -0.004430786 2 6 0.000623294 -0.000264859 0.001175581 3 1 -0.000360036 -0.000064379 -0.001102520 4 1 0.000113595 -0.000975485 -0.000364408 5 1 0.000408369 0.000294125 0.001508277 6 6 0.000621775 0.000263790 0.001177027 7 6 -0.001013508 0.002912965 -0.004430124 8 1 0.000407885 -0.000294093 0.001508670 9 1 -0.000360084 0.000064412 -0.001102270 10 1 0.000113734 0.000975095 -0.000364461 11 6 0.000396742 0.000964035 0.002600487 12 6 0.000396558 -0.000961960 0.002596992 13 1 0.000139232 0.000137188 0.000390876 14 1 -0.000306937 0.000265392 0.000223511 15 1 0.000139141 -0.000136458 0.000390078 16 1 -0.000306536 -0.000265405 0.000223070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430786 RMS 0.001357142 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 = 0.000002240 at pt 32 Maximum DWI gradient std dev = 0.033347140 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 = 0.23866 NET REACTION COORDINATE UP TO THIS POINT = 4.22844 # 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 0.091263 -1.345182 0.390021 2 6 0 1.227359 -0.670898 -0.296951 3 1 0 0.109795 -2.451920 0.225735 4 1 0 0.172497 -1.167286 1.497891 5 1 0 1.993242 -1.288712 -0.779410 6 6 0 1.227769 0.670087 -0.297025 7 6 0 0.092139 1.345155 0.389942 8 1 0 1.994032 1.287375 -0.779556 9 1 0 0.111350 2.451862 0.225512 10 1 0 0.173392 1.167360 1.497830 11 6 0 -1.220303 -0.760355 -0.117934 12 6 0 -1.219883 0.761121 -0.117752 13 1 0 -2.062876 -1.142964 0.513456 14 1 0 -1.395658 -1.131259 -1.162015 15 1 0 -2.062049 1.144035 0.514000 16 1 0 -1.395379 1.132363 -1.161688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489061 0.000000 3 H 1.119019 2.166607 0.000000 4 H 1.124999 2.140232 1.809033 0.000000 5 H 2.233446 1.095919 2.431201 2.918211 0.000000 6 C 2.413501 1.340986 3.357093 2.776916 2.157670 7 C 2.690337 2.413507 3.800665 2.747066 3.452367 8 H 3.452361 2.157668 4.306191 3.811839 2.576088 9 H 3.800658 3.357093 4.903782 3.836785 4.306191 10 H 2.747153 2.776919 3.836855 2.334646 3.811819 11 C 1.523236 2.455830 2.179142 2.171723 3.323189 12 C 2.532479 2.841089 3.494232 2.875375 3.868305 13 H 2.167128 3.421294 2.552773 2.442662 4.259676 14 H 2.159980 2.800087 2.436469 3.087962 3.414063 15 H 3.293679 3.843414 4.210806 3.362059 4.902709 16 H 3.279654 3.298223 4.127659 3.849673 4.182164 6 7 8 9 10 6 C 0.000000 7 C 1.489058 0.000000 8 H 1.095919 2.233441 0.000000 9 H 2.166600 1.119020 2.431189 0.000000 10 H 2.140209 1.125001 2.918153 1.809030 0.000000 11 C 2.841003 2.532512 3.868190 3.494223 2.875616 12 C 2.455897 1.523238 3.323278 2.179132 2.171716 13 H 3.843485 3.293947 4.902747 4.211050 3.362660 14 H 3.297791 3.279442 4.181634 4.127355 3.849719 15 H 3.421299 2.167110 4.259768 2.552900 2.442470 16 H 2.800402 2.159988 3.414405 2.436315 3.087929 11 12 13 14 15 11 C 0.000000 12 C 1.521476 0.000000 13 H 1.120255 2.175914 0.000000 14 H 1.121794 2.168521 1.803474 0.000000 15 H 2.175908 1.120257 2.286999 2.903457 0.000000 16 H 2.168514 1.121793 2.903234 2.263622 1.803473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545816 4.6840631 2.7367375 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 145.9135097887 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.874094406240E-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=1.48D-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 -0.000284377 -0.002620308 -0.003404172 2 6 0.001093585 -0.000127043 0.001665941 3 1 -0.000097817 0.000061619 -0.000859357 4 1 0.000034106 -0.000864715 -0.000360247 5 1 0.000229782 0.000238549 0.000741996 6 6 0.001093279 0.000126308 0.001666981 7 6 -0.000283788 0.002619508 -0.003403494 8 1 0.000229565 -0.000238560 0.000742194 9 1 -0.000097873 -0.000061576 -0.000859109 10 1 0.000034367 0.000864413 -0.000360187 11 6 -0.000680718 0.000071657 0.001649561 12 6 -0.000680142 -0.000070263 0.001646982 13 1 0.000111259 0.000046955 0.000345593 14 1 -0.000406383 0.000084053 0.000221354 15 1 0.000111129 -0.000046617 0.000344979 16 1 -0.000405975 -0.000083981 0.000220986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404172 RMS 0.001086842 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 = 0.000000949 at pt 46 Maximum DWI gradient std dev = 0.031938048 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 = 0.24686 NET REACTION COORDINATE UP TO THIS POINT = 4.47530 # 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 0.090223 -1.354271 0.377449 2 6 0 1.231117 -0.670685 -0.290200 3 1 0 0.106298 -2.457264 0.186769 4 1 0 0.173783 -1.202769 1.489197 5 1 0 2.010413 -1.284952 -0.755788 6 6 0 1.231527 0.669872 -0.290270 7 6 0 0.091102 1.354243 0.377373 8 1 0 2.011199 1.283610 -0.755927 9 1 0 0.107854 2.457203 0.186556 10 1 0 0.174689 1.202832 1.489134 11 6 0 -1.223039 -0.760037 -0.112106 12 6 0 -1.222616 0.760807 -0.111932 13 1 0 -2.058806 -1.141175 0.529771 14 1 0 -1.414521 -1.128790 -1.154363 15 1 0 -2.057980 1.142257 0.530287 16 1 0 -1.414223 1.129896 -1.154047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488182 0.000000 3 H 1.119469 2.164390 0.000000 4 H 1.125131 2.137129 1.809594 0.000000 5 H 2.230731 1.096083 2.426599 2.901710 0.000000 6 C 2.417763 1.340557 3.357482 2.791434 2.155158 7 C 2.708514 2.417772 3.816300 2.789497 3.454440 8 H 3.454433 2.155156 4.302495 3.820832 2.568562 9 H 3.816292 3.357484 4.914467 3.885436 4.302495 10 H 2.789580 2.791440 3.885504 2.405601 3.820815 11 C 1.522313 2.462232 2.176475 2.170551 3.338424 12 C 2.537045 2.846358 3.494455 2.892953 3.879711 13 H 2.164934 3.423056 2.556837 2.430792 4.269881 14 H 2.159061 2.820645 2.424122 3.084897 3.451582 15 H 3.297088 3.844232 4.214102 3.376303 4.908885 16 H 3.283280 3.314536 4.120375 3.866500 4.209303 6 7 8 9 10 6 C 0.000000 7 C 1.488180 0.000000 8 H 1.096084 2.230725 0.000000 9 H 2.164383 1.119470 2.426586 0.000000 10 H 2.137108 1.125133 2.901653 1.809591 0.000000 11 C 2.846274 2.537072 3.879600 3.494439 2.893176 12 C 2.462293 1.522314 3.338505 2.176466 2.170544 13 H 3.844301 3.297338 4.908925 4.214325 3.376870 14 H 3.314123 3.283073 4.208798 4.120077 3.866540 15 H 3.423056 2.164918 4.269958 2.556965 2.430611 16 H 2.820944 2.159070 3.451905 2.423980 3.084861 11 12 13 14 15 11 C 0.000000 12 C 1.520844 0.000000 13 H 1.120616 2.174519 0.000000 14 H 1.122027 2.166580 1.803210 0.000000 15 H 2.174516 1.120617 2.283433 2.899956 0.000000 16 H 2.166573 1.122026 2.899740 2.258686 1.803208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438470 4.6810095 2.7170600 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 145.8074917539 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.941091380352E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.000181901 -0.002030513 -0.002665903 2 6 0.000852935 -0.000067130 0.001506736 3 1 -0.000058069 0.000129095 -0.000675698 4 1 0.000002324 -0.000712942 -0.000354037 5 1 0.000185645 0.000134436 0.000469281 6 6 0.000853068 0.000066884 0.001507608 7 6 -0.000181111 0.002030045 -0.002665353 8 1 0.000185561 -0.000134466 0.000469443 9 1 -0.000058175 -0.000129030 -0.000675519 10 1 0.000002591 0.000712742 -0.000353960 11 6 -0.000583787 -0.000008982 0.001234096 12 6 -0.000582935 0.000009596 0.001232173 13 1 0.000119768 0.000045991 0.000270614 14 1 -0.000337958 0.000057046 0.000215352 15 1 0.000119631 -0.000045771 0.000270163 16 1 -0.000337588 -0.000057001 0.000215004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665903 RMS 0.000860262 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 = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031311715 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.72470 # 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 0.089255 -1.363245 0.364796 2 6 0 1.234888 -0.670458 -0.283075 3 1 0 0.103192 -2.461691 0.146997 4 1 0 0.174528 -1.239545 1.479948 5 1 0 2.025893 -1.281327 -0.733983 6 6 0 1.235298 0.669645 -0.283140 7 6 0 0.090136 1.363215 0.364724 8 1 0 2.026679 1.279980 -0.734114 9 1 0 0.104749 2.461627 0.146793 10 1 0 0.175448 1.239601 1.479884 11 6 0 -1.225716 -0.759781 -0.106368 12 6 0 -1.225288 0.760554 -0.106203 13 1 0 -2.054212 -1.139271 0.546417 14 1 0 -1.433793 -1.126715 -1.146275 15 1 0 -2.053385 1.140363 0.546905 16 1 0 -1.433473 1.127822 -1.145970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487335 0.000000 3 H 1.119917 2.161992 0.000000 4 H 1.125227 2.134589 1.809831 0.000000 5 H 2.228137 1.096435 2.422016 2.886310 0.000000 6 C 2.421958 1.340103 3.357372 2.806905 2.152810 7 C 2.726461 2.421967 3.831120 2.832879 3.456575 8 H 3.456567 2.152808 4.298402 3.831519 2.561308 9 H 3.831111 3.357373 4.923318 3.934570 4.298403 10 H 2.832959 2.806913 3.934637 2.479146 3.831505 11 C 1.521615 2.468557 2.174095 2.169620 3.352442 12 C 2.541729 2.851586 3.494543 2.911315 3.890188 13 H 2.162776 3.424328 2.561782 2.418432 4.278652 14 H 2.158461 2.841679 2.411853 3.081634 3.487594 15 H 3.300322 3.844565 4.217292 3.390889 4.913835 16 H 3.287329 3.331449 4.113114 3.884010 4.235675 6 7 8 9 10 6 C 0.000000 7 C 1.487334 0.000000 8 H 1.096435 2.228131 0.000000 9 H 2.161986 1.119918 2.422003 0.000000 10 H 2.134569 1.125229 2.886255 1.809828 0.000000 11 C 2.851507 2.541752 3.890085 3.494524 2.911526 12 C 2.468614 1.521616 3.352516 2.174088 2.169613 13 H 3.844635 3.300557 4.913879 4.217497 3.391427 14 H 3.331059 3.287131 4.235200 4.112826 3.884046 15 H 3.424323 2.162762 4.278718 2.561908 2.418263 16 H 2.841961 2.158470 3.487898 2.411722 3.081596 11 12 13 14 15 11 C 0.000000 12 C 1.520335 0.000000 13 H 1.120958 2.173100 0.000000 14 H 1.122204 2.164950 1.802854 0.000000 15 H 2.173097 1.120960 2.279634 2.896618 0.000000 16 H 2.164943 1.122204 2.896412 2.254537 1.802852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322953 4.6779154 2.6978473 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 145.7001761216 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000066 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) = -0.993592237339E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000125418 -0.001565201 -0.002021076 2 6 0.000598610 -0.000069168 0.001199375 3 1 -0.000041326 0.000176354 -0.000509964 4 1 -0.000005861 -0.000571294 -0.000346639 5 1 0.000119332 0.000100043 0.000351231 6 6 0.000598897 0.000069148 0.001200115 7 6 -0.000124648 0.001564924 -0.002020659 8 1 0.000119281 -0.000100066 0.000351382 9 1 -0.000041457 -0.000176290 -0.000509842 10 1 -0.000005632 0.000571164 -0.000346568 11 6 -0.000406303 -0.000032463 0.000941511 12 6 -0.000405489 0.000032665 0.000940093 13 1 0.000109846 0.000039712 0.000195151 14 1 -0.000249917 0.000047603 0.000190687 15 1 0.000109707 -0.000039556 0.000194835 16 1 -0.000249622 -0.000047576 0.000190367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021076 RMS 0.000659611 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 = 0.041467017 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 4.97419 # 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 0.088318 -1.372176 0.352171 2 6 0 1.238382 -0.670233 -0.275844 3 1 0 0.100217 -2.465268 0.106785 4 1 0 0.175188 -1.277355 1.470100 5 1 0 2.040341 -1.277793 -0.712582 6 6 0 1.238794 0.669420 -0.275904 7 6 0 0.089204 1.372145 0.352101 8 1 0 2.041128 1.276442 -0.712702 9 1 0 0.101774 2.465202 0.106589 10 1 0 0.176124 1.277405 1.470035 11 6 0 -1.228134 -0.759549 -0.100635 12 6 0 -1.227702 0.760324 -0.100479 13 1 0 -2.049331 -1.137392 0.562779 14 1 0 -1.452547 -1.124644 -1.137981 15 1 0 -2.048504 1.138494 0.563239 16 1 0 -1.452206 1.125750 -1.137688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486531 0.000000 3 H 1.120360 2.159624 0.000000 4 H 1.125301 2.132439 1.809803 0.000000 5 H 2.225533 1.096817 2.417755 2.871044 0.000000 6 C 2.426146 1.339653 3.356945 2.823069 2.150535 7 C 2.744321 2.426155 3.845262 2.877006 3.458707 8 H 3.458699 2.150533 4.294076 3.842946 2.554235 9 H 3.845252 3.356946 4.930470 3.983878 4.294076 10 H 2.877084 2.823080 3.983945 2.554760 3.842936 11 C 1.520984 2.474344 2.171870 2.169019 3.365410 12 C 2.546440 2.856364 3.494391 2.930350 3.899832 13 H 2.160792 3.424994 2.567439 2.406512 4.286219 14 H 2.157797 2.861969 2.399540 3.078137 3.522028 15 H 3.303638 3.844369 4.220481 3.406395 4.917806 16 H 3.291281 3.347775 4.105380 3.901779 4.260941 6 7 8 9 10 6 C 0.000000 7 C 1.486529 0.000000 8 H 1.096818 2.225527 0.000000 9 H 2.159618 1.120361 2.417743 0.000000 10 H 2.132421 1.125303 2.870990 1.809800 0.000000 11 C 2.856292 2.546462 3.899738 3.494369 2.930550 12 C 2.474397 1.520985 3.365478 2.171864 2.169012 13 H 3.844440 3.303860 4.917855 4.220669 3.406906 14 H 3.347410 3.291093 4.260498 4.105102 3.901815 15 H 3.424985 2.160780 4.286274 2.567563 2.406355 16 H 2.862235 2.157806 3.522315 2.399418 3.078096 11 12 13 14 15 11 C 0.000000 12 C 1.519873 0.000000 13 H 1.121271 2.171707 0.000000 14 H 1.122383 2.163347 1.802471 0.000000 15 H 2.171705 1.121272 2.275887 2.893287 0.000000 16 H 2.163340 1.122382 2.893089 2.250395 1.802468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198233 4.6759112 2.6794322 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 145.5958201360 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.103339867814E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078900 -0.001182655 -0.001470236 2 6 0.000391688 -0.000079465 0.000910442 3 1 -0.000028390 0.000210032 -0.000363845 4 1 -0.000010611 -0.000441639 -0.000338314 5 1 0.000060159 0.000081340 0.000266650 6 6 0.000391979 0.000079520 0.000911032 7 6 -0.000078241 0.001182485 -0.001469944 8 1 0.000060110 -0.000081355 0.000266782 9 1 -0.000028532 -0.000209977 -0.000363761 10 1 -0.000010433 0.000441552 -0.000338255 11 6 -0.000255966 -0.000049019 0.000700843 12 6 -0.000255324 0.000049050 0.000699831 13 1 0.000094678 0.000031936 0.000132583 14 1 -0.000173484 0.000040068 0.000162045 15 1 0.000094541 -0.000031826 0.000132380 16 1 -0.000173275 -0.000040046 0.000161766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470236 RMS 0.000490192 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 = 0.057114968 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.22369 # 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 0.087412 -1.381075 0.339572 2 6 0 1.241571 -0.670012 -0.268538 3 1 0 0.097362 -2.467987 0.066240 4 1 0 0.175809 -1.316035 1.459570 5 1 0 2.053904 -1.274317 -0.691367 6 6 0 1.241984 0.669199 -0.268594 7 6 0 0.088302 1.381043 0.339505 8 1 0 2.054692 1.272963 -0.691477 9 1 0 0.098918 2.467918 0.066049 10 1 0 0.176761 1.316081 1.459504 11 6 0 -1.230281 -0.759344 -0.094890 12 6 0 -1.229845 0.760120 -0.094742 13 1 0 -2.044208 -1.135569 0.578809 14 1 0 -1.470694 -1.122524 -1.129525 15 1 0 -2.043382 1.136678 0.579243 16 1 0 -1.470332 1.123630 -1.129244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485763 0.000000 3 H 1.120798 2.157314 0.000000 4 H 1.125361 2.130623 1.809562 0.000000 5 H 2.222909 1.097202 2.413891 2.855785 0.000000 6 C 2.430335 1.339211 3.356220 2.839795 2.148303 7 C 2.762118 2.430344 3.858729 2.921717 3.460812 8 H 3.460805 2.148301 4.289520 3.854882 2.547280 9 H 3.858717 3.356220 4.935906 4.033127 4.289519 10 H 2.921794 2.839809 4.033195 2.632116 3.854876 11 C 1.520402 2.479554 2.169807 2.168718 3.377403 12 C 2.551178 2.860660 3.494004 2.949943 3.908695 13 H 2.159007 3.425067 2.573789 2.395157 4.292682 14 H 2.157033 2.881397 2.387242 3.074383 3.554971 15 H 3.307084 3.843667 4.223691 3.422803 4.920884 16 H 3.295078 3.363389 4.097141 3.919656 4.285105 6 7 8 9 10 6 C 0.000000 7 C 1.485762 0.000000 8 H 1.097203 2.222902 0.000000 9 H 2.157308 1.120799 2.413880 0.000000 10 H 2.130605 1.125363 2.855731 1.809559 0.000000 11 C 2.860595 2.551198 3.908610 3.493980 2.950134 12 C 2.479603 1.520403 3.377467 2.169802 2.168712 13 H 3.843740 3.307294 4.920938 4.223864 3.423289 14 H 3.363049 3.294900 4.284693 4.096872 3.919691 15 H 3.425054 2.158996 4.292728 2.573911 2.395011 16 H 2.881647 2.157041 3.555241 2.387129 3.074340 11 12 13 14 15 11 C 0.000000 12 C 1.519464 0.000000 13 H 1.121558 2.170367 0.000000 14 H 1.122573 2.161743 1.802081 0.000000 15 H 2.170366 1.121559 2.272247 2.889958 0.000000 16 H 2.161736 1.122572 2.889768 2.246154 1.802078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064664 4.6750983 2.6618120 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 145.4948494727 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.106237330756E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-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 -0.000041065 -0.000855483 -0.001005652 2 6 0.000235133 -0.000089490 0.000659327 3 1 -0.000017764 0.000235268 -0.000235643 4 1 -0.000014799 -0.000322623 -0.000329990 5 1 0.000013540 0.000066799 0.000197325 6 6 0.000235361 0.000089558 0.000659729 7 6 -0.000040543 0.000855373 -0.001005471 8 1 0.000013484 -0.000066807 0.000197425 9 1 -0.000017910 -0.000235218 -0.000235585 10 1 -0.000014670 0.000322562 -0.000329939 11 6 -0.000143975 -0.000061628 0.000496772 12 6 -0.000143528 0.000061592 0.000496113 13 1 0.000080068 0.000025321 0.000081905 14 1 -0.000111700 0.000033117 0.000136060 15 1 0.000079938 -0.000025249 0.000081794 16 1 -0.000111570 -0.000033093 0.000135830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005652 RMS 0.000349257 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 = 0.000000537 at pt 47 Maximum DWI gradient std dev = 0.081877152 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 5.47318 # 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 0.086530 -1.389874 0.326969 2 6 0 1.244507 -0.669797 -0.261157 3 1 0 0.094633 -2.469774 0.025476 4 1 0 0.176370 -1.355292 1.448259 5 1 0 2.066716 -1.270917 -0.670210 6 6 0 1.244922 0.668984 -0.261208 7 6 0 0.087425 1.389840 0.326903 8 1 0 2.067506 1.269559 -0.670310 9 1 0 0.096188 2.469703 0.025291 10 1 0 0.177340 1.355333 1.448191 11 6 0 -1.232203 -0.759164 -0.089123 12 6 0 -1.231763 0.759941 -0.088982 13 1 0 -2.038832 -1.133793 0.594610 14 1 0 -1.488369 -1.120380 -1.120879 15 1 0 -2.038007 1.134909 0.595020 16 1 0 -1.487988 1.121486 -1.120608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485029 0.000000 3 H 1.121226 2.155060 0.000000 4 H 1.125415 2.129066 1.809161 0.000000 5 H 2.220282 1.097587 2.410466 2.840499 0.000000 6 C 2.434486 1.338782 3.355168 2.856882 2.146123 7 C 2.779715 2.434494 3.871374 2.966665 3.462869 8 H 3.462862 2.146121 4.284735 3.867114 2.540476 9 H 3.871361 3.355168 4.939477 4.081893 4.284733 10 H 2.966741 2.856899 4.081961 2.710625 3.867112 11 C 1.519864 2.484286 2.167905 2.168638 3.388572 12 C 2.555898 2.864561 3.493349 2.969875 3.916909 13 H 2.157400 3.424609 2.580782 2.384303 4.298150 14 H 2.156200 2.900131 2.375056 3.070343 3.586697 15 H 3.310595 3.842512 4.226852 3.439852 4.923165 16 H 3.298715 3.378444 4.088441 3.937461 4.308408 6 7 8 9 10 6 C 0.000000 7 C 1.485028 0.000000 8 H 1.097588 2.220275 0.000000 9 H 2.155054 1.121227 2.410456 0.000000 10 H 2.129050 1.125417 2.840446 1.809158 0.000000 11 C 2.864502 2.555918 3.916832 3.493322 2.970058 12 C 2.484332 1.519865 3.388632 2.167902 2.168633 13 H 3.842587 3.310795 4.923224 4.227011 3.440316 14 H 3.378126 3.298546 4.308023 4.088181 3.937495 15 H 3.424592 2.157391 4.298188 2.580902 2.384166 16 H 2.900367 2.156207 3.586953 2.374950 3.070299 11 12 13 14 15 11 C 0.000000 12 C 1.519105 0.000000 13 H 1.121823 2.169075 0.000000 14 H 1.122773 2.160154 1.801691 0.000000 15 H 2.169075 1.121824 2.268702 2.886649 0.000000 16 H 2.160147 1.122772 2.886466 2.241867 1.801688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925720 4.6752140 2.6449490 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 145.3974654100 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.108212662493E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000010643 -0.000574510 -0.000614890 2 6 0.000119973 -0.000098301 0.000442072 3 1 -0.000009073 0.000252536 -0.000123793 4 1 -0.000018382 -0.000213965 -0.000319832 5 1 -0.000022734 0.000054914 0.000139749 6 6 0.000120134 0.000098357 0.000442288 7 6 -0.000010253 0.000574447 -0.000614811 8 1 -0.000022793 -0.000054911 0.000139814 9 1 -0.000009225 -0.000252495 -0.000123756 10 1 -0.000018298 0.000213925 -0.000319792 11 6 -0.000064567 -0.000071064 0.000322609 12 6 -0.000064292 0.000071001 0.000322269 13 1 0.000067150 0.000020057 0.000040300 14 1 -0.000062049 0.000026891 0.000113839 15 1 0.000067039 -0.000020020 0.000040267 16 1 -0.000061988 -0.000026863 0.000113666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614890 RMS 0.000234130 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 = 0.124438374 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 5.72268 # 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 0.085667 -1.398482 0.314317 2 6 0 1.247264 -0.669588 -0.253694 3 1 0 0.092034 -2.470549 -0.015395 4 1 0 0.176848 -1.394794 1.436081 5 1 0 2.078920 -1.267625 -0.648957 6 6 0 1.247680 0.668775 -0.253741 7 6 0 0.086566 1.398448 0.314253 8 1 0 2.079710 1.266262 -0.649049 9 1 0 0.093588 2.470475 -0.015578 10 1 0 0.177838 1.394833 1.436011 11 6 0 -1.233963 -0.759006 -0.083328 12 6 0 -1.233520 0.759783 -0.083192 13 1 0 -2.033180 -1.132059 0.610307 14 1 0 -1.505749 -1.118249 -1.111994 15 1 0 -2.032353 1.133178 0.610702 16 1 0 -1.505356 1.119360 -1.111728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484328 0.000000 3 H 1.121641 2.152858 0.000000 4 H 1.125470 2.127687 1.808653 0.000000 5 H 2.217674 1.097967 2.407517 2.825142 0.000000 6 C 2.438548 1.338363 3.353755 2.874108 2.144014 7 C 2.796930 2.438556 3.883018 3.011453 3.464851 8 H 3.464844 2.144012 4.279734 3.879416 2.533886 9 H 3.883004 3.353754 4.941024 4.129715 4.279731 10 H 3.011528 2.874128 4.129784 2.789627 3.879418 11 C 1.519367 2.488676 2.166164 2.168691 3.399091 12 C 2.560542 2.868181 3.492383 2.989905 3.924631 13 H 2.155945 3.423694 2.588357 2.373848 4.302730 14 H 2.155341 2.918399 2.363081 3.065990 3.617536 15 H 3.314084 3.840967 4.229878 3.457233 4.924749 16 H 3.302194 3.393151 4.079344 3.955011 4.331153 6 7 8 9 10 6 C 0.000000 7 C 1.484327 0.000000 8 H 1.097968 2.217667 0.000000 9 H 2.152852 1.121641 2.407508 0.000000 10 H 2.127672 1.125471 2.825089 1.808650 0.000000 11 C 2.868126 2.560561 3.924561 3.492353 2.990083 12 C 2.488719 1.519369 3.399148 2.166161 2.168686 13 H 3.841044 3.314277 4.924813 4.230026 3.457683 14 H 3.392849 3.302031 4.330788 4.079087 3.955045 15 H 3.423674 2.155937 4.302760 2.588477 2.373719 16 H 2.918626 2.155348 3.617783 2.362981 3.065943 11 12 13 14 15 11 C 0.000000 12 C 1.518789 0.000000 13 H 1.122072 2.167825 0.000000 14 H 1.122977 2.158599 1.801303 0.000000 15 H 2.167824 1.122073 2.265237 2.883387 0.000000 16 H 2.158592 1.122976 2.883208 2.237609 1.801300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785733 4.6758928 2.6288008 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 145.3038173674 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.109401434467E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=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 0.000014118 -0.000337371 -0.000283555 2 6 0.000034007 -0.000106049 0.000252852 3 1 -0.000002022 0.000262342 -0.000026571 4 1 -0.000021217 -0.000116371 -0.000306616 5 1 -0.000051781 0.000045505 0.000091163 6 6 0.000034104 0.000106089 0.000252906 7 6 0.000014377 0.000337357 -0.000283564 8 1 -0.000051833 -0.000045490 0.000091198 9 1 -0.000002176 -0.000262330 -0.000026545 10 1 -0.000021175 0.000116350 -0.000306612 11 6 -0.000007831 -0.000078166 0.000172606 12 6 -0.000007705 0.000078110 0.000172553 13 1 0.000055876 0.000015942 0.000005173 14 1 -0.000021279 0.000021573 0.000094954 15 1 0.000055810 -0.000015942 0.000005191 16 1 -0.000021273 -0.000021550 0.000094866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337371 RMS 0.000145867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.210002981 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 5.97219 # 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 0.084815 -1.406828 0.301584 2 6 0 1.249896 -0.669386 -0.246142 3 1 0 0.089569 -2.470255 -0.056289 4 1 0 0.177220 -1.434268 1.422980 5 1 0 2.090616 -1.264466 -0.627485 6 6 0 1.250313 0.668570 -0.246191 7 6 0 0.085719 1.406795 0.301515 8 1 0 2.091406 1.263094 -0.627579 9 1 0 0.091121 2.470177 -0.056485 10 1 0 0.178240 1.434318 1.422902 11 6 0 -1.235608 -0.758865 -0.077504 12 6 0 -1.235166 0.759643 -0.077359 13 1 0 -2.027227 -1.130366 0.625986 14 1 0 -1.522965 -1.116158 -1.102832 15 1 0 -2.026389 1.131472 0.626404 16 1 0 -1.522591 1.117288 -1.102547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 H 1.122039 2.150705 0.000000 4 H 1.125532 2.126416 1.808090 0.000000 5 H 2.215101 1.098340 2.405074 2.809683 0.000000 6 C 2.442482 1.337956 3.351956 2.891294 2.141990 7 C 2.813624 2.442492 3.893528 3.055764 3.466740 8 H 3.466733 2.141988 4.274531 3.891614 2.527560 9 H 3.893511 3.351953 4.940433 4.176233 4.274527 10 H 3.055846 2.891319 4.176309 2.868586 3.891620 11 C 1.518908 2.492826 2.164579 2.168803 3.409088 12 C 2.565062 2.871610 3.491076 3.009833 3.931982 13 H 2.154620 3.422374 2.596465 2.363714 4.306484 14 H 2.154491 2.936373 2.351404 3.061299 3.647728 15 H 3.317477 3.839072 4.232704 3.474686 4.925696 16 H 3.305525 3.407685 4.069912 3.972163 4.353585 6 7 8 9 10 6 C 0.000000 7 C 1.483656 0.000000 8 H 1.098341 2.215094 0.000000 9 H 2.150699 1.122040 2.405065 0.000000 10 H 2.126401 1.125534 2.809625 1.808087 0.000000 11 C 2.871555 2.565082 3.931911 3.491041 3.010023 12 C 2.492870 1.518910 3.409147 2.164578 2.168798 13 H 3.839157 3.317682 4.925770 4.232857 3.475164 14 H 3.407369 3.305352 4.353204 4.069634 3.972199 15 H 3.422349 2.154613 4.306510 2.596597 2.363581 16 H 2.936612 2.154499 3.647989 2.351302 3.061245 11 12 13 14 15 11 C 0.000000 12 C 1.518508 0.000000 13 H 1.122306 2.166608 0.000000 14 H 1.123179 2.157094 1.800915 0.000000 15 H 2.166608 1.122307 2.261838 2.880197 0.000000 16 H 2.157086 1.123179 2.880006 2.233447 1.800912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768478 4.6648050 2.6133371 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 145.2140176503 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = -0.109916534060E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034664 -0.000141250 0.000001083 2 6 -0.000032331 -0.000112871 0.000086594 3 1 0.000003658 0.000265884 0.000058012 4 1 -0.000023306 -0.000030141 -0.000290414 5 1 -0.000075540 0.000038208 0.000049223 6 6 -0.000032287 0.000112907 0.000086586 7 6 0.000034717 0.000141346 0.000001031 8 1 -0.000075570 -0.000038162 0.000049219 9 1 0.000003487 -0.000266071 0.000058076 10 1 -0.000023323 0.000030142 -0.000290631 11 6 0.000033995 -0.000083509 0.000042094 12 6 0.000033993 0.000083637 0.000042330 13 1 0.000045788 0.000012692 -0.000025189 14 1 0.000013066 0.000017148 0.000078524 15 1 0.000045912 -0.000012778 -0.000025244 16 1 0.000013076 -0.000017185 0.000078708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290631 RMS 0.000098212 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 = 0.000000432 at pt 152 Maximum DWI gradient std dev = 0.446853599 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 6.22175 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373254 -1.418918 0.520519 2 6 0 1.226641 -0.704075 -0.280638 3 1 0 0.248878 -2.500938 0.376815 4 1 0 0.048587 -1.043044 1.503017 5 1 0 1.809989 -1.220596 -1.060089 6 6 0 1.227137 0.703296 -0.280731 7 6 0 0.374210 1.418759 0.520331 8 1 0 1.810631 1.219308 -1.060408 9 1 0 0.250717 2.500888 0.376793 10 1 0 0.049298 1.043034 1.502801 11 6 0 -1.498099 -0.684112 -0.254543 12 6 0 -1.497785 0.684998 -0.254270 13 1 0 -2.016560 -1.244406 0.537946 14 1 0 -1.315845 -1.244043 -1.183413 15 1 0 -2.015474 1.245228 0.538742 16 1 0 -1.315378 1.245199 -1.182935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371540 0.000000 3 H 1.098584 2.148716 0.000000 4 H 1.100905 2.164287 1.853079 0.000000 5 H 2.145195 1.102104 2.478111 3.115056 0.000000 6 C 2.423822 1.407371 3.414157 2.760515 2.156032 7 C 2.837678 2.423761 3.924325 2.670614 3.394906 8 H 3.394941 2.156036 4.283096 3.846321 2.439905 9 H 3.924354 3.414152 5.001826 3.724069 4.283153 10 H 2.670400 2.760287 3.723898 2.086078 3.846097 11 C 2.154675 2.724938 2.598345 2.368562 3.446762 12 C 2.920196 3.058221 3.687721 2.909545 3.901538 13 H 2.396241 3.388272 2.595582 2.288392 4.146898 14 H 2.405623 2.751509 2.542136 3.019765 3.128354 15 H 3.578272 3.870721 4.380328 3.228988 4.823973 16 H 3.584795 3.328013 4.348938 3.782961 3.982858 6 7 8 9 10 6 C 0.000000 7 C 1.371522 0.000000 8 H 1.102103 2.145185 0.000000 9 H 2.148737 1.098570 2.478169 0.000000 10 H 2.164189 1.100902 3.115030 1.853052 0.000000 11 C 3.058186 2.920281 3.901297 3.687976 2.909593 12 C 2.725112 2.154710 3.446877 2.598645 2.368323 13 H 3.871091 3.578902 4.824107 4.381066 3.229721 14 H 3.327720 3.584626 3.982220 4.348892 3.782867 15 H 3.388179 2.396047 4.146930 2.595868 2.287701 16 H 2.751730 2.405399 3.128516 2.542077 3.019336 11 12 13 14 15 11 C 0.000000 12 C 1.369110 0.000000 13 H 1.100350 2.149263 0.000000 14 H 1.099790 2.148862 1.858515 0.000000 15 H 2.149263 1.100331 2.489634 3.106730 0.000000 16 H 2.148846 1.099780 3.106641 2.489242 1.858576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623695 3.8227574 2.4374992 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 142.0955840311 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.001257 -0.000004 -0.003352 Rot= 0.999997 -0.000002 0.002376 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) = 0.110698967650 A.U. after 16 cycles NFock= 15 Conv=0.25D-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=6.42D-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=4.51D-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 0.010471570 -0.003565817 0.003643011 2 6 -0.000557869 -0.002737519 0.000890792 3 1 0.000351331 -0.000173713 0.000220486 4 1 -0.000625675 0.000073847 -0.000739254 5 1 -0.000323435 0.000173495 -0.000311455 6 6 -0.000575793 0.002724346 0.000865420 7 6 0.010492434 0.003561633 0.003677071 8 1 -0.000311233 -0.000173530 -0.000303239 9 1 0.000339113 0.000176216 0.000207312 10 1 -0.000623071 -0.000067660 -0.000725097 11 6 -0.010535965 0.002895302 -0.004206795 12 6 -0.010507508 -0.002897776 -0.004205525 13 1 0.000660546 -0.000024944 0.000076478 14 1 0.000559080 -0.000016635 0.000422936 15 1 0.000630668 0.000029102 0.000067488 16 1 0.000555809 0.000023654 0.000420370 ------------------------------------------------------------------- Cartesian Forces: Max 0.010535965 RMS 0.003437369 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 = 0.000014709 at pt 1 Maximum DWI gradient std dev = 0.027734127 at pt 22 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.24945 # 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 0.389661 -1.424363 0.525558 2 6 0 1.225585 -0.708436 -0.279052 3 1 0 0.256133 -2.504850 0.380968 4 1 0 0.036215 -1.040241 1.494423 5 1 0 1.804903 -1.217966 -1.066242 6 6 0 1.226060 0.707643 -0.279159 7 6 0 0.390636 1.424195 0.525407 8 1 0 1.805661 1.216677 -1.066458 9 1 0 0.257828 2.504765 0.380785 10 1 0 0.036994 1.040353 1.494312 11 6 0 -1.514222 -0.678782 -0.260949 12 6 0 -1.513891 0.679682 -0.260675 13 1 0 -2.007292 -1.247050 0.541610 14 1 0 -1.305687 -1.246573 -1.179169 15 1 0 -2.006488 1.247858 0.542229 16 1 0 -1.305227 1.247752 -1.178692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363348 0.000000 3 H 1.098266 2.145359 0.000000 4 H 1.100534 2.160998 1.852897 0.000000 5 H 2.139939 1.102224 2.479754 3.117187 0.000000 6 C 2.427464 1.416079 3.420035 2.759787 2.159289 7 C 2.848558 2.427429 3.934000 2.671713 3.393305 8 H 3.393326 2.159296 4.283205 3.844832 2.434643 9 H 3.934004 3.420030 5.009616 3.722415 4.283230 10 H 2.671644 2.759680 3.722368 2.080593 3.844730 11 C 2.190720 2.740027 2.623116 2.369777 3.457717 12 C 2.944262 3.071146 3.699450 2.905397 3.906968 13 H 2.403556 3.378621 2.594409 2.264187 4.137495 14 H 2.410789 2.739915 2.540977 2.998561 3.112771 15 H 3.589229 3.866249 4.385005 3.211651 4.816032 16 H 3.594066 3.322805 4.353436 3.765624 3.970557 6 7 8 9 10 6 C 0.000000 7 C 1.363344 0.000000 8 H 1.102222 2.139952 0.000000 9 H 2.145378 1.098265 2.479813 0.000000 10 H 2.160966 1.100534 3.117181 1.852894 0.000000 11 C 3.071100 2.944377 3.906819 3.699589 2.905622 12 C 2.740157 2.190765 3.457901 2.623240 2.369664 13 H 3.866400 3.589689 4.816061 4.385515 3.212313 14 H 3.322457 3.593897 3.969987 4.353225 3.765677 15 H 3.378739 2.403660 4.137792 2.594803 2.263921 16 H 2.740126 2.410609 3.113067 2.540706 2.998253 11 12 13 14 15 11 C 0.000000 12 C 1.358464 0.000000 13 H 1.100067 2.144621 0.000000 14 H 1.099545 2.144163 1.858313 0.000000 15 H 2.144612 1.100059 2.494907 3.110710 0.000000 16 H 2.144170 1.099545 3.110686 2.494325 1.858315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435891 3.7827756 2.4180556 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 141.9497654358 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000370 0.000002 -0.000116 Rot= 1.000000 0.000002 -0.000034 -0.000001 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) = 0.108366226898 A.U. after 13 cycles NFock= 12 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=7.94D-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=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-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 0.016282905 -0.005907533 0.005812715 2 6 -0.000567412 -0.003602840 0.001170021 3 1 0.000745968 -0.000371892 0.000421858 4 1 -0.000877125 0.000107042 -0.000912100 5 1 -0.000427117 0.000255739 -0.000492614 6 6 -0.000572218 0.003598801 0.001172985 7 6 0.016289866 0.005899105 0.005818005 8 1 -0.000425514 -0.000255124 -0.000491156 9 1 0.000743412 0.000369951 0.000418051 10 1 -0.000876182 -0.000104168 -0.000908272 11 6 -0.016626942 0.003988161 -0.006613776 12 6 -0.016625135 -0.003978024 -0.006616252 13 1 0.000741626 -0.000117075 0.000127734 14 1 0.000729020 -0.000095442 0.000482939 15 1 0.000733973 0.000118640 0.000127071 16 1 0.000730873 0.000094660 0.000482791 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626942 RMS 0.005357785 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 = 0.000017189 at pt 67 Maximum DWI gradient std dev = 0.020424678 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.49881 # 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 0.405966 -1.430308 0.531150 2 6 0 1.225038 -0.712023 -0.277867 3 1 0 0.266343 -2.509735 0.386426 4 1 0 0.025858 -1.038584 1.486423 5 1 0 1.800443 -1.215208 -1.072174 6 6 0 1.225512 0.711227 -0.277971 7 6 0 0.406945 1.430132 0.531003 8 1 0 1.801206 1.213922 -1.072376 9 1 0 0.268019 2.509637 0.386211 10 1 0 0.026646 1.038726 1.486333 11 6 0 -1.530830 -0.674662 -0.267521 12 6 0 -1.530500 0.675573 -0.267247 13 1 0 -2.000622 -1.249408 0.543993 14 1 0 -1.297621 -1.248765 -1.175565 15 1 0 -1.999866 1.250212 0.544586 16 1 0 -1.297141 1.249937 -1.175088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356953 0.000000 3 H 1.097999 2.142930 0.000000 4 H 1.100217 2.158100 1.852596 0.000000 5 H 2.135763 1.102365 2.481285 3.118777 0.000000 6 C 2.431564 1.423249 3.425788 2.759365 2.161586 7 C 2.860440 2.431537 3.945025 2.674437 3.392614 8 H 3.392631 2.161591 4.283635 3.843579 2.429130 9 H 3.945023 3.425781 5.019372 3.722765 4.283652 10 H 2.674395 2.759287 3.722744 2.077310 3.843504 11 C 2.227118 2.756141 2.650466 2.373191 3.469443 12 C 2.970198 3.085211 3.715120 2.904469 3.913840 13 H 2.413412 3.371813 2.598535 2.244826 4.130528 14 H 2.418273 2.730891 2.544768 2.980261 3.099970 15 H 3.601861 3.863522 4.392940 3.198312 4.809840 16 H 3.604933 3.318988 4.360956 3.751173 3.960121 6 7 8 9 10 6 C 0.000000 7 C 1.356950 0.000000 8 H 1.102364 2.135775 0.000000 9 H 2.142944 1.097997 2.481333 0.000000 10 H 2.158078 1.100218 3.118773 1.852595 0.000000 11 C 3.085161 2.970315 3.913695 3.715237 2.904725 12 C 2.756263 2.227164 3.469628 2.650560 2.373104 13 H 3.863632 3.602288 4.809838 4.393409 3.198964 14 H 3.318651 3.604776 3.959572 4.360730 3.751266 15 H 3.371968 2.413565 4.130863 2.598949 2.244630 16 H 2.731081 2.418084 3.100258 2.544450 2.979963 11 12 13 14 15 11 C 0.000000 12 C 1.350235 0.000000 13 H 1.099815 2.141186 0.000000 14 H 1.099330 2.140643 1.857712 0.000000 15 H 2.141181 1.099813 2.499620 3.113994 0.000000 16 H 2.140647 1.099330 3.113977 2.498703 1.857715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218566 3.7391833 2.3966482 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 141.7678423061 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000412 0.000000 -0.000106 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) = 0.105378901822 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=5.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-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=4.69D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=8.11D-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 0.018317060 -0.007127886 0.006976198 2 6 -0.000159343 -0.003358140 0.000961391 3 1 0.001163102 -0.000528513 0.000614085 4 1 -0.000797875 0.000018427 -0.000886065 5 1 -0.000404601 0.000283815 -0.000531390 6 6 -0.000160973 0.003354763 0.000964383 7 6 0.018321591 0.007117551 0.006978944 8 1 -0.000404405 -0.000283516 -0.000530364 9 1 0.001161961 0.000527370 0.000611686 10 1 -0.000797368 -0.000016164 -0.000884421 11 6 -0.019252828 0.003398801 -0.007618973 12 6 -0.019253576 -0.003385715 -0.007618970 13 1 0.000530076 -0.000133178 0.000061783 14 1 0.000604449 -0.000103120 0.000420745 15 1 0.000526345 0.000133121 0.000059917 16 1 0.000606387 0.000102382 0.000421050 ------------------------------------------------------------------- Cartesian Forces: Max 0.019253576 RMS 0.006097419 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 = 0.000012526 at pt 45 Maximum DWI gradient std dev = 0.012445638 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.74817 # 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 0.422072 -1.436619 0.537148 2 6 0 1.224963 -0.714888 -0.277038 3 1 0 0.280159 -2.515661 0.393430 4 1 0 0.017881 -1.038322 1.479395 5 1 0 1.796778 -1.212434 -1.077685 6 6 0 1.225436 0.714090 -0.277139 7 6 0 0.423055 1.436433 0.537003 8 1 0 1.797540 1.211151 -1.077879 9 1 0 0.281828 2.515552 0.393195 10 1 0 0.018673 1.038485 1.479316 11 6 0 -1.547797 -0.671675 -0.274195 12 6 0 -1.547469 0.672597 -0.273921 13 1 0 -1.997102 -1.251417 0.544998 14 1 0 -1.292168 -1.250575 -1.172867 15 1 0 -1.996375 1.252220 0.545573 16 1 0 -1.291669 1.251742 -1.172388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352195 0.000000 3 H 1.097782 2.141253 0.000000 4 H 1.099927 2.155624 1.852199 0.000000 5 H 2.132549 1.102524 2.482481 3.119848 0.000000 6 C 2.435982 1.428978 3.431399 2.759447 2.163053 7 C 2.873053 2.435961 3.957283 2.678933 3.392762 8 H 3.392774 2.163058 4.284429 3.842781 2.423586 9 H 3.957278 3.431393 5.031214 3.725523 4.284442 10 H 2.678909 2.759390 3.725517 2.076807 3.842727 11 C 2.263582 2.773099 2.680939 2.379257 3.481982 12 C 2.997619 3.100243 3.735047 2.907178 3.922163 13 H 2.426265 3.368280 2.609062 2.231292 4.126518 14 H 2.428453 2.724963 2.554592 2.965768 3.090648 15 H 3.616464 3.863059 4.404847 3.189958 4.805985 16 H 3.617556 3.317035 4.372157 3.740491 3.952169 6 7 8 9 10 6 C 0.000000 7 C 1.352192 0.000000 8 H 1.102523 2.132559 0.000000 9 H 2.141264 1.097781 2.482520 0.000000 10 H 2.155608 1.099928 3.119845 1.852198 0.000000 11 C 3.100189 2.997736 3.922018 3.735151 2.907452 12 C 2.773217 2.263627 3.482165 2.681017 2.379184 13 H 3.863143 3.616872 4.805963 4.405295 3.190603 14 H 3.316710 3.617411 3.951635 4.371925 3.740612 15 H 3.368457 2.426448 4.126872 2.609490 2.231138 16 H 2.725134 2.428251 3.090921 2.554243 2.965469 11 12 13 14 15 11 C 0.000000 12 C 1.344272 0.000000 13 H 1.099570 2.138839 0.000000 14 H 1.099128 2.138194 1.856877 0.000000 15 H 2.138834 1.099568 2.503637 3.116557 0.000000 16 H 2.138196 1.099129 3.116546 2.502318 1.856879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976651 3.6923965 2.3735215 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 141.5500066861 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000454 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102225438733 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=9.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018075177 -0.007378671 0.007235498 2 6 0.000277333 -0.002661699 0.000655748 3 1 0.001520937 -0.000626023 0.000761365 4 1 -0.000571431 -0.000108579 -0.000742921 5 1 -0.000318616 0.000277308 -0.000485808 6 6 0.000276521 0.002658865 0.000658798 7 6 0.018078906 0.007368337 0.007236206 8 1 -0.000318882 -0.000277091 -0.000485243 9 1 0.001520621 0.000624921 0.000759799 10 1 -0.000571316 0.000110071 -0.000741958 11 6 -0.019517600 0.002377605 -0.007675329 12 6 -0.019518410 -0.002364663 -0.007675207 13 1 0.000192982 -0.000119697 -0.000048949 14 1 0.000340759 -0.000084457 0.000298852 15 1 0.000190592 0.000119791 -0.000050101 16 1 0.000342427 0.000083982 0.000299248 ------------------------------------------------------------------- Cartesian Forces: Max 0.019518410 RMS 0.006094496 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= -0.0027713756 Current lowest Hessian eigenvalue = 0.0001579197 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007651 at pt 34 Maximum DWI gradient std dev = 0.009331792 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.99754 # 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 0.437912 -1.443092 0.543358 2 6 0 1.225271 -0.717128 -0.276471 3 1 0 0.297799 -2.522516 0.401981 4 1 0 0.012345 -1.039510 1.473554 5 1 0 1.794011 -1.209702 -1.082611 6 6 0 1.225743 0.716327 -0.276570 7 6 0 0.438898 1.442897 0.543213 8 1 0 1.794769 1.208420 -1.082800 9 1 0 0.299468 2.522394 0.401733 10 1 0 0.013136 1.039687 1.473482 11 6 0 -1.564956 -0.669588 -0.280894 12 6 0 -1.564629 0.670522 -0.280619 13 1 0 -1.996983 -1.253092 0.544588 14 1 0 -1.289593 -1.252022 -1.171190 15 1 0 -1.996275 1.253894 0.545151 16 1 0 -1.289077 1.253186 -1.170707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348732 0.000000 3 H 1.097622 2.140076 0.000000 4 H 1.099660 2.153534 1.851772 0.000000 5 H 2.130082 1.102704 2.483172 3.120461 0.000000 6 C 2.440502 1.433455 3.436803 2.760115 2.163843 7 C 2.885989 2.440486 3.970435 2.685112 3.393510 8 H 3.393519 2.163846 4.285485 3.842548 2.418122 9 H 3.970429 3.436797 5.044910 3.730738 4.285496 10 H 2.685099 2.760073 3.730742 2.079197 3.842509 11 C 2.299822 2.790636 2.714685 2.388055 3.495301 12 C 3.025967 3.115948 3.758999 2.913448 3.931780 13 H 2.442297 3.368132 2.626366 2.223959 4.125686 14 H 2.441405 2.722347 2.570765 2.955482 3.085166 15 H 3.633044 3.865016 4.420922 3.186878 4.804704 16 H 3.631863 3.317189 4.387192 3.733935 3.947025 6 7 8 9 10 6 C 0.000000 7 C 1.348730 0.000000 8 H 1.102703 2.130090 0.000000 9 H 2.140084 1.097621 2.483202 0.000000 10 H 2.153522 1.099660 3.120459 1.851771 0.000000 11 C 3.115892 3.026083 3.931632 3.759097 2.913732 12 C 2.790751 2.299866 3.495480 2.714754 2.387990 13 H 3.865083 3.633438 4.804666 4.421356 3.187515 14 H 3.316875 3.631728 3.946502 4.386960 3.734076 15 H 3.368324 2.442498 4.126053 2.626803 2.223830 16 H 2.722502 2.441190 3.085423 2.570395 2.955178 11 12 13 14 15 11 C 0.000000 12 C 1.340111 0.000000 13 H 1.099337 2.137332 0.000000 14 H 1.098946 2.136571 1.855881 0.000000 15 H 2.137328 1.099335 2.506986 3.118468 0.000000 16 H 2.136572 1.098946 3.118461 2.505208 1.855883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720222 3.6432253 2.3491486 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 141.3020635368 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000490 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991805840692E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=7.50D-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=4.05D-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 0.016675010 -0.006965029 0.006855741 2 6 0.000586670 -0.001937264 0.000420580 3 1 0.001768895 -0.000656399 0.000847184 4 1 -0.000329650 -0.000223775 -0.000564103 5 1 -0.000212105 0.000251103 -0.000397838 6 6 0.000586071 0.001934852 0.000423218 7 6 0.016678189 0.006955404 0.006855571 8 1 -0.000212503 -0.000250965 -0.000397497 9 1 0.001769011 0.000655277 0.000846125 10 1 -0.000329686 0.000224729 -0.000563570 11 6 -0.018412784 0.001502616 -0.007178557 12 6 -0.018413393 -0.001490572 -0.007178472 13 1 -0.000137646 -0.000096851 -0.000152034 14 1 0.000060935 -0.000059679 0.000168019 15 1 -0.000139280 0.000097072 -0.000152788 16 1 0.000062269 0.000059479 0.000168422 ------------------------------------------------------------------- Cartesian Forces: Max 0.018413393 RMS 0.005685300 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 = 0.000004237 at pt 34 Maximum DWI gradient std dev = 0.007197598 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.24691 # 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 0.453451 -1.449540 0.549600 2 6 0 1.225875 -0.718857 -0.276070 3 1 0 0.319143 -2.530074 0.411925 4 1 0 0.009009 -1.042066 1.468917 5 1 0 1.792219 -1.207059 -1.086809 6 6 0 1.226347 0.718054 -0.276166 7 6 0 0.454440 1.449336 0.549454 8 1 0 1.792973 1.205779 -1.086995 9 1 0 0.320814 2.529939 0.411667 10 1 0 0.009800 1.042252 1.468849 11 6 0 -1.582169 -0.668148 -0.287541 12 6 0 -1.581842 0.669093 -0.287266 13 1 0 -2.000183 -1.254458 0.542867 14 1 0 -1.289875 -1.253144 -1.170533 15 1 0 -1.999491 1.255263 0.543422 16 1 0 -1.289344 1.254309 -1.170047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346204 0.000000 3 H 1.097518 2.139160 0.000000 4 H 1.099412 2.151791 1.851373 0.000000 5 H 2.128128 1.102898 2.483249 3.120704 0.000000 6 C 2.444938 1.436912 3.441922 2.761385 2.164120 7 C 2.898876 2.444926 3.984084 2.692750 3.394620 8 H 3.394625 2.164122 4.286669 3.842918 2.412838 9 H 3.984078 3.441917 5.060013 3.738211 4.286679 10 H 2.692745 2.761356 3.738221 2.084319 3.842891 11 C 2.335622 2.808526 2.751547 2.399335 3.509380 12 C 3.054730 3.132061 3.786461 2.922851 3.942525 13 H 2.461386 3.371198 2.650210 2.222506 4.128002 14 H 2.456952 2.722962 2.593002 2.949296 3.083575 15 H 3.651427 3.869328 4.440960 3.188783 4.806011 16 H 3.647646 3.319474 4.405839 3.731379 3.944780 6 7 8 9 10 6 C 0.000000 7 C 1.346203 0.000000 8 H 1.102898 2.128135 0.000000 9 H 2.139166 1.097517 2.483272 0.000000 10 H 2.151783 1.099413 3.120702 1.851371 0.000000 11 C 3.132004 3.054845 3.942374 3.786555 2.923139 12 C 2.808638 2.335664 3.509555 2.751610 2.399274 13 H 3.869381 3.651810 4.805959 4.441385 3.189413 14 H 3.319170 3.647518 3.944266 4.405610 3.731533 15 H 3.371401 2.461601 4.128376 2.650656 2.222395 16 H 2.723103 2.456726 3.083817 2.592617 2.948985 11 12 13 14 15 11 C 0.000000 12 C 1.337242 0.000000 13 H 1.099123 2.136394 0.000000 14 H 1.098786 2.135510 1.854798 0.000000 15 H 2.136391 1.099121 2.509721 3.119824 0.000000 16 H 2.135510 1.098787 3.119819 2.507453 1.854800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459406 3.5925066 2.3240009 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 141.0315582963 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.963792074667E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=5.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.37D-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 0.014802087 -0.006193076 0.006123612 2 6 0.000761679 -0.001344935 0.000281662 3 1 0.001887294 -0.000626238 0.000869997 4 1 -0.000139345 -0.000303413 -0.000402669 5 1 -0.000108417 0.000216202 -0.000297620 6 6 0.000761127 0.001342921 0.000283766 7 6 0.014804824 0.006184450 0.006123105 8 1 -0.000108801 -0.000216128 -0.000297392 9 1 0.001887611 0.000625104 0.000869271 10 1 -0.000139425 0.000303991 -0.000402405 11 6 -0.016645364 0.000911158 -0.006410787 12 6 -0.016645832 -0.000900372 -0.006410842 13 1 -0.000392057 -0.000073715 -0.000222628 14 1 -0.000166589 -0.000038133 0.000057848 15 1 -0.000393230 0.000074040 -0.000223136 16 1 -0.000165562 0.000038146 0.000058218 ------------------------------------------------------------------- Cartesian Forces: Max 0.016645832 RMS 0.005089908 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 = 0.000002099 at pt 34 Maximum DWI gradient std dev = 0.005661633 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49631 # 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 0.468683 -1.455825 0.555744 2 6 0 1.226719 -0.720186 -0.275759 3 1 0 0.343766 -2.538046 0.422995 4 1 0 0.007433 -1.045802 1.465324 5 1 0 1.791461 -1.204541 -1.090192 6 6 0 1.227190 0.719381 -0.275853 7 6 0 0.469675 1.455612 0.555598 8 1 0 1.792210 1.203262 -1.090375 9 1 0 0.345442 2.537897 0.422728 10 1 0 0.008222 1.045995 1.465258 11 6 0 -1.599357 -0.667139 -0.294081 12 6 0 -1.599030 0.668096 -0.293806 13 1 0 -2.006370 -1.255548 0.540046 14 1 0 -1.292758 -1.253996 -1.170798 15 1 0 -2.005691 1.256357 0.540595 16 1 0 -1.292215 1.255162 -1.170308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344314 0.000000 3 H 1.097465 2.138336 0.000000 4 H 1.099185 2.150362 1.851043 0.000000 5 H 2.126497 1.103102 2.482698 3.120676 0.000000 6 C 2.449165 1.439567 3.446688 2.763219 2.164030 7 C 2.911437 2.449156 3.997842 2.701544 3.395903 8 H 3.395905 2.164031 4.287851 3.843867 2.407803 9 H 3.997836 3.446685 5.075943 3.747553 4.287859 10 H 2.701545 2.763199 3.747566 2.091797 3.843850 11 C 2.370868 2.826633 2.791096 2.412605 3.524236 12 C 3.083539 3.148414 3.816754 2.934741 3.954293 13 H 2.483193 3.377132 2.679859 2.226103 4.133255 14 H 2.474743 2.726502 2.620529 2.946689 3.085669 15 H 3.671334 3.875775 4.464446 3.194954 4.809766 16 H 3.664624 3.323740 4.427582 3.732302 3.945329 6 7 8 9 10 6 C 0.000000 7 C 1.344313 0.000000 8 H 1.103102 2.126501 0.000000 9 H 2.138340 1.097464 2.482714 0.000000 10 H 2.150356 1.099185 3.120675 1.851042 0.000000 11 C 3.148355 3.083653 3.954139 3.816846 2.935032 12 C 2.826743 2.370909 3.524406 2.791156 2.412545 13 H 3.875816 3.671707 4.809702 4.464864 3.195575 14 H 3.323445 3.664504 3.944821 4.427356 3.732465 15 H 3.377344 2.483418 4.133635 2.680311 2.226006 16 H 2.726631 2.474507 3.085898 2.620133 2.946370 11 12 13 14 15 11 C 0.000000 12 C 1.335235 0.000000 13 H 1.098932 2.135800 0.000000 14 H 1.098652 2.134796 1.853707 0.000000 15 H 2.135797 1.098931 2.511906 3.120739 0.000000 16 H 2.134796 1.098653 3.120736 2.509159 1.853709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202450 3.5409257 2.2984542 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 140.7457974690 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.938761141943E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.44D-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=7.69D-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 0.012834444 -0.005293897 0.005262843 2 6 0.000850955 -0.000908740 0.000212652 3 1 0.001882791 -0.000551439 0.000839436 4 1 -0.000016687 -0.000343189 -0.000281496 5 1 -0.000018734 0.000179983 -0.000203715 6 6 0.000850450 0.000907092 0.000214242 7 6 0.012836801 0.005286339 0.005262255 8 1 -0.000019046 -0.000179960 -0.000203550 9 1 0.001883172 0.000550326 0.000838943 10 1 -0.000016762 0.000343513 -0.000281401 11 6 -0.014662565 0.000553035 -0.005553030 12 6 -0.014663002 -0.000543603 -0.005553224 13 1 -0.000551737 -0.000053428 -0.000256644 14 1 -0.000319118 -0.000022351 -0.000020310 15 1 -0.000552617 0.000053819 -0.000257006 16 1 -0.000318345 0.000022501 -0.000019995 ------------------------------------------------------------------- Cartesian Forces: Max 0.014663002 RMS 0.004441578 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 = 0.000000818 at pt 34 Maximum DWI gradient std dev = 0.004647713 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74574 # 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 0.483629 -1.461861 0.561712 2 6 0 1.227791 -0.721206 -0.275484 3 1 0 0.371027 -2.546126 0.434860 4 1 0 0.007117 -1.050471 1.462514 5 1 0 1.791778 -1.202163 -1.092731 6 6 0 1.228262 0.720399 -0.275577 7 6 0 0.484624 1.461639 0.561565 8 1 0 1.792524 1.200884 -1.092912 9 1 0 0.372710 2.545960 0.434588 10 1 0 0.007905 1.050668 1.462449 11 6 0 -1.616504 -0.666407 -0.300477 12 6 0 -1.616178 0.667375 -0.300203 13 1 0 -2.015097 -1.256396 0.536380 14 1 0 -1.297862 -1.254635 -1.171826 15 1 0 -2.014429 1.257210 0.536923 16 1 0 -1.297308 1.255805 -1.171332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342848 0.000000 3 H 1.097452 2.137514 0.000000 4 H 1.098977 2.149209 1.850806 0.000000 5 H 2.125059 1.103311 2.481593 3.120465 0.000000 6 C 2.453118 1.441606 3.451052 2.765526 2.163687 7 C 2.923499 2.453112 4.011375 2.711165 3.397233 8 H 3.397233 2.163687 4.288918 3.845319 2.403047 9 H 4.011370 3.451049 5.092086 3.758272 4.288926 10 H 2.711169 2.765515 3.758287 2.101139 3.845308 11 C 2.405551 2.844932 2.832727 2.427300 3.539928 12 C 3.112191 3.164953 3.849141 2.948432 3.967044 13 H 2.507288 3.385539 2.714277 2.233714 4.141164 14 H 2.494354 2.732562 2.652278 2.946930 3.091098 15 H 3.692459 3.884086 4.490677 3.204490 4.815756 16 H 3.682511 3.329751 4.451727 3.735984 3.948448 6 7 8 9 10 6 C 0.000000 7 C 1.342848 0.000000 8 H 1.103310 2.125062 0.000000 9 H 2.137516 1.097452 2.481604 0.000000 10 H 2.149205 1.098977 3.120464 1.850805 0.000000 11 C 3.164892 3.112303 3.966888 3.849233 2.948722 12 C 2.845041 2.405591 3.540094 2.832786 2.427241 13 H 3.884117 3.692824 4.815682 4.491090 3.205103 14 H 3.329463 3.682396 3.947947 4.451505 3.736154 15 H 3.385759 2.507521 4.141548 2.714734 2.233628 16 H 2.732680 2.494110 3.091315 2.651875 2.946603 11 12 13 14 15 11 C 0.000000 12 C 1.333782 0.000000 13 H 1.098768 2.135392 0.000000 14 H 1.098541 2.134285 1.852672 0.000000 15 H 2.135389 1.098767 2.513606 3.121323 0.000000 16 H 2.134285 1.098542 3.121322 2.510440 1.852674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955167 3.4889299 2.2727504 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 140.4506569143 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.916830408620E-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=3.47D-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=6.36D-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 0.010960753 -0.004405638 0.004409284 2 6 0.000904811 -0.000605226 0.000185217 3 1 0.001778942 -0.000451537 0.000770448 4 1 0.000050124 -0.000349409 -0.000201416 5 1 0.000052511 0.000146740 -0.000125390 6 6 0.000904399 0.000603890 0.000186364 7 6 0.010962775 0.004399111 0.004408720 8 1 0.000052288 -0.000146754 -0.000125260 9 1 0.001779308 0.000450483 0.000770122 10 1 0.000050072 0.000349567 -0.000201424 11 6 -0.012717032 0.000344752 -0.004709814 12 6 -0.012717502 -0.000336621 -0.004710096 13 1 -0.000628616 -0.000036733 -0.000261185 14 1 -0.000402052 -0.000011755 -0.000067185 15 1 -0.000629300 0.000037151 -0.000261458 16 1 -0.000401481 0.000011977 -0.000066929 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717502 RMS 0.003813496 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 = 0.000000078 at pt 34 Maximum DWI gradient std dev = 0.004178906 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.99519 # 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 0.498324 -1.467597 0.567463 2 6 0 1.229126 -0.721994 -0.275204 3 1 0 0.400165 -2.554028 0.447176 4 1 0 0.007644 -1.055816 1.460214 5 1 0 1.793192 -1.199925 -1.094451 6 6 0 1.229596 0.721185 -0.275295 7 6 0 0.499321 1.467366 0.567315 8 1 0 1.793934 1.198645 -1.094630 9 1 0 0.401854 2.553845 0.446899 10 1 0 0.008431 1.056014 1.460149 11 6 0 -1.633652 -0.665852 -0.306711 12 6 0 -1.633327 0.666830 -0.306437 13 1 0 -2.025934 -1.257029 0.532107 14 1 0 -1.304790 -1.255111 -1.173439 15 1 0 -2.025276 1.257850 0.532645 16 1 0 -1.304227 1.256286 -1.172943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341672 0.000000 3 H 1.097468 2.136670 0.000000 4 H 1.098788 2.148285 1.850664 0.000000 5 H 2.123744 1.103519 2.480067 3.120138 0.000000 6 C 2.456780 1.443179 3.454988 2.768193 2.163173 7 C 2.934964 2.456777 4.024410 2.721298 3.398531 8 H 3.398529 2.163173 4.289791 3.847161 2.398570 9 H 4.024405 3.454986 5.107873 3.769862 4.289798 10 H 2.721304 2.768186 3.769877 2.111830 3.847156 11 C 2.439733 2.863502 2.875755 2.442938 3.556547 12 C 3.140607 3.181736 3.882905 2.963334 3.980800 13 H 2.533271 3.396090 2.752340 2.244395 4.151466 14 H 2.515374 2.740761 2.687089 2.949293 3.099479 15 H 3.714543 3.894038 4.518903 3.216550 4.823774 16 H 3.701046 3.337275 4.477525 3.741702 3.953876 6 7 8 9 10 6 C 0.000000 7 C 1.341671 0.000000 8 H 1.103519 2.123746 0.000000 9 H 2.136671 1.097468 2.480073 0.000000 10 H 2.148283 1.098788 3.120137 1.850663 0.000000 11 C 3.181674 3.140718 3.980641 3.882996 2.963621 12 C 2.863608 2.439772 3.556711 2.875814 2.442879 13 H 3.894060 3.714900 4.823691 4.519312 3.217152 14 H 3.336993 3.700936 3.953380 4.477307 3.741876 15 H 3.396317 2.533513 4.151854 2.752802 2.244318 16 H 2.740869 2.515122 3.099687 2.686682 2.948957 11 12 13 14 15 11 C 0.000000 12 C 1.332681 0.000000 13 H 1.098631 2.135071 0.000000 14 H 1.098452 2.133890 1.851739 0.000000 15 H 2.135068 1.098630 2.514879 3.121666 0.000000 16 H 2.133891 1.098452 3.121667 2.511397 1.851741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721344 3.4367245 2.2470048 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 140.1501979324 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000543 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) = 0.897891925557E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.84D-06 Max=4.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.28D-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 0.009260679 -0.003592915 0.003627304 2 6 0.000957696 -0.000401198 0.000182146 3 1 0.001606439 -0.000344762 0.000678241 4 1 0.000081578 -0.000331911 -0.000152260 5 1 0.000104557 0.000118318 -0.000065526 6 6 0.000957423 0.000400102 0.000182947 7 6 0.009262394 0.003587339 0.003626796 8 1 0.000104417 -0.000118362 -0.000065419 9 1 0.001606749 0.000343801 0.000678035 10 1 0.000081553 0.000331965 -0.000152328 11 6 -0.010932641 0.000222664 -0.003933748 12 6 -0.010933167 -0.000215710 -0.003934065 13 1 -0.000646069 -0.000023679 -0.000246707 14 1 -0.000432703 -0.000004922 -0.000089346 15 1 -0.000646612 0.000024098 -0.000246921 16 1 -0.000432293 0.000005173 -0.000089147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010933167 RMS 0.003240283 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 = 0.000000368 at pt 29 Maximum DWI gradient std dev = 0.004264236 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.24465 # 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 0.512798 -1.473000 0.572971 2 6 0 1.230807 -0.722606 -0.274881 3 1 0 0.430378 -2.561513 0.459601 4 1 0 0.008749 -1.061592 1.458205 5 1 0 1.795703 -1.197815 -1.095415 6 6 0 1.231277 0.721796 -0.274971 7 6 0 0.513798 1.472761 0.572823 8 1 0 1.796443 1.196534 -1.095592 9 1 0 0.432074 2.561312 0.459320 10 1 0 0.009535 1.061791 1.458139 11 6 0 -1.650883 -0.665410 -0.312771 12 6 0 -1.650559 0.666399 -0.312498 13 1 0 -2.038547 -1.257477 0.527417 14 1 0 -1.313208 -1.255465 -1.175470 15 1 0 -2.037899 1.258306 0.527952 16 1 0 -1.312638 1.256645 -1.174970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340702 0.000000 3 H 1.097500 2.135820 0.000000 4 H 1.098619 2.147539 1.850607 0.000000 5 H 2.122518 1.103724 2.478277 3.119734 0.000000 6 C 2.460152 1.444402 3.458490 2.771091 2.162547 7 C 2.945761 2.460150 4.036724 2.731651 3.399746 8 H 3.399744 2.162547 4.290416 3.849268 2.394349 9 H 4.036720 3.458489 5.122825 3.781852 4.290422 10 H 2.731659 2.771089 3.781867 2.123382 3.849267 11 C 2.473511 2.882507 2.919489 2.459206 3.574205 12 C 3.168786 3.198909 3.917379 2.979034 3.995620 13 H 2.560837 3.408584 2.792973 2.257467 4.163966 14 H 2.537453 2.750821 2.723841 2.953202 3.110476 15 H 3.737395 3.905508 4.548415 3.230490 4.833669 16 H 3.720011 3.346149 4.504250 3.748853 3.961375 6 7 8 9 10 6 C 0.000000 7 C 1.340701 0.000000 8 H 1.103724 2.122519 0.000000 9 H 2.135820 1.097500 2.478281 0.000000 10 H 2.147539 1.098619 3.119734 1.850606 0.000000 11 C 3.198846 3.168895 3.995460 3.917470 2.979318 12 C 2.882613 2.473551 3.574368 2.919548 2.459146 13 H 3.905521 3.737743 4.833578 4.548819 3.231081 14 H 3.345873 3.719906 3.960886 4.504036 3.749029 15 H 3.408818 2.561086 4.164359 2.793439 2.257399 16 H 2.750921 2.537195 3.110676 2.723432 2.952859 11 12 13 14 15 11 C 0.000000 12 C 1.331809 0.000000 13 H 1.098519 2.134781 0.000000 14 H 1.098380 2.133563 1.850931 0.000000 15 H 2.134779 1.098518 2.515783 3.121837 0.000000 16 H 2.133564 1.098381 3.121839 2.512111 1.850932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1503548 3.3843208 2.2212372 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 139.8468328134 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.881721532160E-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=6.34D-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=6.65D-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 0.007756504 -0.002876331 0.002938048 2 6 0.001026727 -0.000266446 0.000194466 3 1 0.001395543 -0.000245013 0.000575472 4 1 0.000095266 -0.000299829 -0.000121837 5 1 0.000138941 0.000094873 -0.000023146 6 6 0.001026612 0.000265511 0.000195016 7 6 0.007757935 0.002871612 0.002937600 8 1 0.000138869 -0.000094938 -0.000023055 9 1 0.001395784 0.000244167 0.000575352 10 1 0.000095262 0.000299818 -0.000121936 11 6 -0.009356956 0.000148249 -0.003245799 12 6 -0.009357531 -0.000142325 -0.003246105 13 1 -0.000626825 -0.000014088 -0.000222402 14 1 -0.000429575 -0.000000586 -0.000094626 15 1 -0.000627260 0.000014487 -0.000222572 16 1 -0.000429295 0.000000839 -0.000094478 ------------------------------------------------------------------- Cartesian Forces: Max 0.009357531 RMS 0.002734507 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 = 0.004769233 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.49412 # 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 0.527067 -1.478033 0.578208 2 6 0 1.232963 -0.723088 -0.274474 3 1 0 0.460872 -2.568392 0.471800 4 1 0 0.010326 -1.067574 1.456351 5 1 0 1.799304 -1.195826 -1.095708 6 6 0 1.233433 0.722276 -0.274563 7 6 0 0.528069 1.477784 0.578059 8 1 0 1.800043 1.194543 -1.095883 9 1 0 0.462573 2.568173 0.471517 10 1 0 0.011111 1.067773 1.456283 11 6 0 -1.668302 -0.665046 -0.318649 12 6 0 -1.667980 0.666046 -0.318376 13 1 0 -2.052720 -1.257769 0.522450 14 1 0 -1.322876 -1.255727 -1.177772 15 1 0 -2.052082 1.258606 0.522980 16 1 0 -1.322300 1.256913 -1.177270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339887 0.000000 3 H 1.097537 2.134994 0.000000 4 H 1.098468 2.146920 1.850617 0.000000 5 H 2.121373 1.103924 2.476373 3.119278 0.000000 6 C 2.463236 1.445364 3.461561 2.774098 2.161852 7 C 2.955817 2.463235 4.048129 2.741953 3.400842 8 H 3.400839 2.161851 4.290768 3.851514 2.390368 9 H 4.048126 3.461561 5.136565 3.793822 4.290773 10 H 2.741962 2.774099 3.793836 2.135348 3.851515 11 C 2.506979 2.902182 2.963261 2.475974 3.593027 12 C 3.196743 3.216689 3.951958 2.995297 4.011592 13 H 2.589774 3.422965 2.835215 2.272555 4.178560 14 H 2.560308 2.762602 2.761510 2.958282 3.123833 15 H 3.760884 3.918491 4.578588 3.245893 4.845365 16 H 3.739223 3.356310 4.531235 3.757006 3.970767 6 7 8 9 10 6 C 0.000000 7 C 1.339887 0.000000 8 H 1.103924 2.121373 0.000000 9 H 2.134993 1.097537 2.476374 0.000000 10 H 2.146920 1.098468 3.119278 1.850616 0.000000 11 C 3.216625 3.196850 4.011431 3.952050 2.995576 12 C 2.902289 2.507019 3.593189 2.963322 2.475913 13 H 3.918496 3.761225 4.845267 4.578987 3.246473 14 H 3.356039 3.739121 3.970283 4.531026 3.757182 15 H 3.423206 2.590029 4.178958 2.835685 2.272496 16 H 2.762696 2.560045 3.124026 2.761101 2.957932 11 12 13 14 15 11 C 0.000000 12 C 1.331092 0.000000 13 H 1.098428 2.134497 0.000000 14 H 1.098324 2.133276 1.850252 0.000000 15 H 2.134494 1.098427 2.516375 3.121885 0.000000 16 H 2.133277 1.098325 3.121888 2.512639 1.850253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1303872 3.3316052 2.1954094 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 139.5417741804 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.868037050722E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=7.10D-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 0.006444717 -0.002256524 0.002342438 2 6 0.001114963 -0.000177386 0.000216192 3 1 0.001171754 -0.000160984 0.000471635 4 1 0.000101652 -0.000259968 -0.000100884 5 1 0.000158886 0.000075641 0.000004797 6 6 0.001114995 0.000176540 0.000216569 7 6 0.006445881 0.002252570 0.002342048 8 1 0.000158865 -0.000075721 0.000004877 9 1 0.001171929 0.000160263 0.000471573 10 1 0.000101662 0.000259919 -0.000100996 11 6 -0.007996915 0.000100469 -0.002649724 12 6 -0.007997521 -0.000095430 -0.002649991 13 1 -0.000587931 -0.000007544 -0.000194583 14 1 -0.000407419 0.000002124 -0.000089671 15 1 -0.000588277 0.000007913 -0.000194716 16 1 -0.000407241 -0.000001881 -0.000089563 ------------------------------------------------------------------- Cartesian Forces: Max 0.007997521 RMS 0.002297801 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 = 0.000000612 at pt 68 Maximum DWI gradient std dev = 0.005453539 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.74359 # 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 0.541112 -1.482645 0.583132 2 6 0 1.235763 -0.723471 -0.273937 3 1 0 0.490880 -2.574527 0.483448 4 1 0 0.012382 -1.073546 1.454581 5 1 0 1.803993 -1.193959 -1.095414 6 6 0 1.236233 0.722656 -0.274025 7 6 0 0.542117 1.482388 0.582982 8 1 0 1.804732 1.192673 -1.095586 9 1 0 0.492587 2.574290 0.483164 10 1 0 0.013167 1.073743 1.454510 11 6 0 -1.686019 -0.664737 -0.324325 12 6 0 -1.685698 0.665748 -0.324053 13 1 0 -2.068334 -1.257933 0.517305 14 1 0 -1.333636 -1.255916 -1.180220 15 1 0 -2.067705 1.258780 0.517832 16 1 0 -1.333056 1.257109 -1.179716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339198 0.000000 3 H 1.097573 2.134219 0.000000 4 H 1.098336 2.146389 1.850676 0.000000 5 H 2.120312 1.104115 2.474478 3.118788 0.000000 6 C 2.466022 1.446127 3.464208 2.777090 2.161121 7 C 2.965033 2.466022 4.058459 2.751927 3.401790 8 H 3.401787 2.161120 4.290846 3.853780 2.386632 9 H 4.058457 3.464208 5.148817 3.805385 4.290850 10 H 2.751935 2.777093 3.805397 2.147289 3.853783 11 C 2.540191 2.922807 3.006441 2.493231 3.613149 12 C 3.224479 3.235332 3.986092 3.012002 4.028828 13 H 2.619931 3.439298 2.878219 2.289512 4.195221 14 H 2.583698 2.776087 2.799176 2.964321 3.139387 15 H 3.784918 3.933080 4.608881 3.262515 4.858862 16 H 3.758509 3.367782 4.557882 3.765856 3.981949 6 7 8 9 10 6 C 0.000000 7 C 1.339198 0.000000 8 H 1.104115 2.120312 0.000000 9 H 2.134219 1.097573 2.474478 0.000000 10 H 2.146389 1.098335 3.118789 1.850675 0.000000 11 C 3.235267 3.224584 4.028668 3.986184 3.012275 12 C 2.922914 2.540231 3.613312 3.006503 2.493169 13 H 3.933078 3.785251 4.858759 4.609275 3.263083 14 H 3.367516 3.758409 3.981470 4.557676 3.766031 15 H 3.439546 2.620194 4.195624 2.878692 2.289462 16 H 2.776177 2.583433 3.139577 2.798769 2.963964 11 12 13 14 15 11 C 0.000000 12 C 1.330485 0.000000 13 H 1.098357 2.134207 0.000000 14 H 1.098281 2.133017 1.849696 0.000000 15 H 2.134205 1.098356 2.516713 3.121847 0.000000 16 H 2.133018 1.098282 3.121850 2.513025 1.849697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124443 3.2784180 2.1694622 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 139.2355819483 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000423 0.000000 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856530425287E-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=3.38D-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 0.005313094 -0.001728353 0.001834379 2 6 0.001215691 -0.000117451 0.000241598 3 1 0.000954428 -0.000096678 0.000373652 4 1 0.000104710 -0.000216923 -0.000084428 5 1 0.000168652 0.000059627 0.000022210 6 6 0.001215839 0.000116628 0.000241866 7 6 0.005314011 0.001725081 0.001834042 8 1 0.000168668 -0.000059718 0.000022283 9 1 0.000954550 0.000096083 0.000373628 10 1 0.000104723 0.000216855 -0.000084543 11 6 -0.006840210 0.000068285 -0.002141114 12 6 -0.006840821 -0.000063994 -0.002141322 13 1 -0.000540353 -0.000003419 -0.000166904 14 1 -0.000376227 0.000003743 -0.000079209 15 1 -0.000540627 0.000003751 -0.000167006 16 1 -0.000376128 -0.000003516 -0.000079133 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840821 RMS 0.001927187 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 = 0.006081426 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99305 # 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 0.554880 -1.486776 0.587681 2 6 0 1.239395 -0.723776 -0.273224 3 1 0 0.519689 -2.579827 0.494240 4 1 0 0.014957 -1.079280 1.452852 5 1 0 1.809807 -1.192233 -1.094589 6 6 0 1.239865 0.722959 -0.273312 7 6 0 0.555887 1.486510 0.587530 8 1 0 1.810547 1.190945 -1.094759 9 1 0 0.521402 2.579573 0.493954 10 1 0 0.015741 1.079475 1.452778 11 6 0 -1.704130 -0.664470 -0.329769 12 6 0 -1.703811 0.665492 -0.329497 13 1 0 -2.085321 -1.257998 0.512065 14 1 0 -1.345388 -1.256049 -1.182700 15 1 0 -2.084700 1.258855 0.512588 16 1 0 -1.344805 1.257249 -1.182194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338614 0.000000 3 H 1.097602 2.133519 0.000000 4 H 1.098221 2.145919 1.850766 0.000000 5 H 2.119347 1.104293 2.472690 3.118284 0.000000 6 C 2.468490 1.446735 3.466437 2.779947 2.160392 7 C 2.973287 2.468491 4.067568 2.761279 3.402574 8 H 3.402572 2.160391 4.290682 3.855954 2.383178 9 H 4.067566 3.466437 5.159400 3.816172 4.290685 10 H 2.761287 2.779950 3.816182 2.158754 3.855958 11 C 2.573136 2.944665 3.048435 2.510989 3.634726 12 C 3.251947 3.255102 4.019277 3.029053 4.047470 13 H 2.651173 3.457717 2.921237 2.308287 4.213986 14 H 2.607395 2.791337 2.836024 2.971182 3.157070 15 H 3.809398 3.949422 4.638821 3.280173 4.874222 16 H 3.777689 3.380647 4.583658 3.775154 3.994899 6 7 8 9 10 6 C 0.000000 7 C 1.338614 0.000000 8 H 1.104293 2.119346 0.000000 9 H 2.133518 1.097602 2.472689 0.000000 10 H 2.145920 1.098221 3.118285 1.850765 0.000000 11 C 3.255036 3.252050 4.047311 4.019368 3.029319 12 C 2.944773 2.573178 3.634891 3.048499 2.510926 13 H 3.949414 3.809725 4.874114 4.639211 3.280729 14 H 3.380384 3.777591 3.994425 4.583455 3.775326 15 H 3.457971 2.651442 4.214395 2.921713 2.308244 16 H 2.791425 2.607128 3.157259 2.835620 2.970820 11 12 13 14 15 11 C 0.000000 12 C 1.329962 0.000000 13 H 1.098302 2.133915 0.000000 14 H 1.098250 2.132778 1.849252 0.000000 15 H 2.133912 1.098301 2.516854 3.121751 0.000000 16 H 2.132779 1.098250 3.121754 2.513298 1.849253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0967592 3.2246364 2.1433479 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 138.9287012037 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000345 0.000000 0.000090 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) = 0.846886636261E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=5.12D-06 Max=3.70D-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=9.95D-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 0.004348223 -0.001286874 0.001406451 2 6 0.001316966 -0.000075978 0.000265215 3 1 0.000757060 -0.000052286 0.000286476 4 1 0.000104567 -0.000173981 -0.000071017 5 1 0.000172614 0.000046086 0.000032983 6 6 0.001317196 0.000075138 0.000265421 7 6 0.004348914 0.001284196 0.001406159 8 1 0.000172656 -0.000046185 0.000033051 9 1 0.000757146 0.000051808 0.000286474 10 1 0.000104575 0.000173908 -0.000071130 11 6 -0.005866910 0.000045886 -0.001712448 12 6 -0.005867508 -0.000042223 -0.001712594 13 1 -0.000490575 -0.000001010 -0.000141219 14 1 -0.000342086 0.000004594 -0.000066289 15 1 -0.000490791 0.000001303 -0.000141295 16 1 -0.000342045 -0.000004382 -0.000066237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867508 RMS 0.001617989 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 = 0.006460512 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 3.24248 # 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 0.568276 -1.490362 0.591779 2 6 0 1.244044 -0.724020 -0.272295 3 1 0 0.546677 -2.584251 0.503920 4 1 0 0.018037 -1.084547 1.451098 5 1 0 1.816837 -1.190682 -1.093242 6 6 0 1.244516 0.723201 -0.272382 7 6 0 0.569285 1.490089 0.591627 8 1 0 1.817579 1.189389 -1.093409 9 1 0 0.548395 2.583980 0.503634 10 1 0 0.018820 1.084739 1.451022 11 6 0 -1.722692 -0.664236 -0.334931 12 6 0 -1.722374 0.665270 -0.334660 13 1 0 -2.103618 -1.257989 0.506811 14 1 0 -1.358051 -1.256139 -1.185104 15 1 0 -2.103005 1.258857 0.507332 16 1 0 -1.357466 1.257348 -1.184596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338121 0.000000 3 H 1.097624 2.132906 0.000000 4 H 1.098125 2.145497 1.850870 0.000000 5 H 2.118492 1.104454 2.471086 3.117790 0.000000 6 C 2.470615 1.447221 3.468265 2.782550 2.159701 7 C 2.980451 2.470615 4.075346 2.769713 3.403190 8 H 3.403188 2.159701 4.290340 3.857934 2.380072 9 H 4.075344 3.468265 5.168231 3.825841 4.290342 10 H 2.769720 2.782553 3.825849 2.169286 3.857938 11 C 2.605726 2.967999 3.088715 2.529170 3.657929 12 C 3.279043 3.276226 4.051074 3.046280 4.067680 13 H 2.683325 3.478357 2.963620 2.328773 4.234934 14 H 2.631142 2.808428 2.871354 2.978695 3.176891 15 H 3.834200 3.967664 4.668009 3.298645 4.891548 16 H 3.796565 3.394991 4.608115 3.784622 4.009663 6 7 8 9 10 6 C 0.000000 7 C 1.338120 0.000000 8 H 1.104454 2.118491 0.000000 9 H 2.132905 1.097624 2.471085 0.000000 10 H 2.145498 1.098125 3.117790 1.850869 0.000000 11 C 3.276158 3.279144 4.067522 4.051165 3.046540 12 C 2.968109 2.605770 3.658097 3.088783 2.529105 13 H 3.967651 3.834519 4.891436 4.668395 3.299190 14 H 3.394731 3.796467 4.009194 4.607915 3.784791 15 H 3.478617 2.683600 4.235349 2.964100 2.328736 16 H 2.808515 2.630876 3.177081 2.870955 2.978328 11 12 13 14 15 11 C 0.000000 12 C 1.329507 0.000000 13 H 1.098260 2.133623 0.000000 14 H 1.098228 2.132557 1.848905 0.000000 15 H 2.133620 1.098260 2.516847 3.121618 0.000000 16 H 2.132559 1.098228 3.121621 2.513487 1.848905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0835688 3.1702549 2.1170586 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 138.6218986056 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.838796911366E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=2.72D-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=6.01D-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 0.003537531 -0.000928191 0.001051357 2 6 0.001405993 -0.000046621 0.000283131 3 1 0.000587985 -0.000025081 0.000213216 4 1 0.000100209 -0.000133890 -0.000061148 5 1 0.000174249 0.000034678 0.000040315 6 6 0.001406263 0.000045745 0.000283300 7 6 0.003538037 0.000926021 0.001051114 8 1 0.000174309 -0.000034783 0.000040380 9 1 0.000588047 0.000024704 0.000213225 10 1 0.000100207 0.000133822 -0.000061256 11 6 -0.005055300 0.000030044 -0.001355572 12 6 -0.005055868 -0.000026902 -0.001355656 13 1 -0.000442355 0.000000318 -0.000118413 14 1 -0.000308391 0.000004903 -0.000052782 15 1 -0.000442525 -0.000000061 -0.000118466 16 1 -0.000308391 -0.000004706 -0.000052745 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055868 RMS 0.001364764 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 = 0.006479127 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49188 # 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 0.581179 -1.493358 0.595337 2 6 0 1.249854 -0.724215 -0.271122 3 1 0 0.571386 -2.587809 0.512322 4 1 0 0.021497 -1.089143 1.449197 5 1 0 1.825230 -1.189341 -1.091323 6 6 0 1.250327 0.723392 -0.271209 7 6 0 0.582189 1.493076 0.595184 8 1 0 1.825976 1.188043 -1.091487 9 1 0 0.573109 2.587524 0.512035 10 1 0 0.022279 1.089332 1.449117 11 6 0 -1.741705 -0.664032 -0.339747 12 6 0 -1.741390 0.665077 -0.339477 13 1 0 -2.123132 -1.257927 0.501628 14 1 0 -1.371524 -1.256198 -1.187320 15 1 0 -2.122528 1.258806 0.502146 16 1 0 -1.370939 1.257416 -1.186811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337707 0.000000 3 H 1.097639 2.132389 0.000000 4 H 1.098048 2.145118 1.850977 0.000000 5 H 2.117761 1.104594 2.469719 3.117328 0.000000 6 C 2.472376 1.447608 3.469717 2.784798 2.159085 7 C 2.986435 2.472377 4.081741 2.776971 3.403648 8 H 3.403646 2.159084 4.289901 3.859636 2.377383 9 H 4.081740 3.469717 5.175333 3.834113 4.289903 10 H 2.776976 2.784801 3.834119 2.178475 3.859639 11 C 2.637794 2.992951 3.126873 2.547533 3.682912 12 C 3.305608 3.298840 4.081148 3.063399 4.089611 13 H 2.716157 3.501289 3.004852 2.350704 4.258141 14 H 2.654649 2.827375 2.904629 2.986576 3.198894 15 H 3.859161 3.987891 4.696140 3.317621 4.910943 16 H 3.814915 3.410851 4.630922 3.793910 4.026318 6 7 8 9 10 6 C 0.000000 7 C 1.337706 0.000000 8 H 1.104594 2.117761 0.000000 9 H 2.132389 1.097639 2.469718 0.000000 10 H 2.145119 1.098048 3.117328 1.850976 0.000000 11 C 3.298772 3.305707 4.089454 4.081239 3.063651 12 C 2.993064 2.637839 3.683084 3.126944 2.547466 13 H 3.987873 3.859473 4.910828 4.696521 3.318154 14 H 3.410592 3.814817 4.025854 4.630724 3.794074 15 H 3.501556 2.716438 4.258563 3.005336 2.350674 16 H 2.827462 2.654384 3.199088 2.904236 2.986205 11 12 13 14 15 11 C 0.000000 12 C 1.329109 0.000000 13 H 1.098230 2.133337 0.000000 14 H 1.098214 2.132355 1.848638 0.000000 15 H 2.133335 1.098230 2.516733 3.121466 0.000000 16 H 2.132357 1.098214 3.121469 2.513614 1.848638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730634 3.1154417 2.0906433 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 138.3164869010 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000146 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) = 0.831970642131E-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=5.60D-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 0.002868765 -0.000647908 0.000761653 2 6 0.001472730 -0.000025894 0.000294109 3 1 0.000450763 -0.000010508 0.000154930 4 1 0.000091287 -0.000099039 -0.000055729 5 1 0.000175527 0.000025383 0.000046349 6 6 0.001473023 0.000024980 0.000294264 7 6 0.002869112 0.000646161 0.000761445 8 1 0.000175597 -0.000025493 0.000046413 9 1 0.000450814 0.000010215 0.000154944 10 1 0.000091275 0.000098983 -0.000055831 11 6 -0.004384373 0.000018816 -0.001062593 12 6 -0.004384898 -0.000016103 -0.001062621 13 1 -0.000397895 0.000001041 -0.000098883 14 1 -0.000276836 0.000004864 -0.000039778 15 1 -0.000398029 -0.000000816 -0.000098919 16 1 -0.000276860 -0.000004683 -0.000039751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384898 RMS 0.001161340 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 = 0.006157053 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.74127 # 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 0.593461 -1.495755 0.598274 2 6 0 1.256895 -0.724371 -0.269691 3 1 0 0.593585 -2.590566 0.519380 4 1 0 0.025088 -1.092936 1.446961 5 1 0 1.835148 -1.188232 -1.088741 6 6 0 1.257369 0.723544 -0.269777 7 6 0 0.594473 1.495466 0.598120 8 1 0 1.835898 1.186928 -1.088903 9 1 0 0.595311 2.590267 0.519095 10 1 0 0.025866 1.093123 1.446877 11 6 0 -1.761109 -0.663852 -0.344152 12 6 0 -1.760796 0.664910 -0.343882 13 1 0 -2.143729 -1.257827 0.496597 14 1 0 -1.385663 -1.256237 -1.189242 15 1 0 -2.143132 1.258718 0.497114 16 1 0 -1.385079 1.257465 -1.188732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337363 0.000000 3 H 1.097649 2.131970 0.000000 4 H 1.097990 2.144780 1.851078 0.000000 5 H 2.117163 1.104711 2.468618 3.116920 0.000000 6 C 2.473778 1.447916 3.470836 2.786630 2.158569 7 C 2.991222 2.473778 4.086790 2.782904 3.403970 8 H 3.403968 2.158568 4.289449 3.861012 2.375159 9 H 4.086790 3.470836 5.180833 3.840843 4.289450 10 H 2.782909 2.786632 3.840848 2.186059 3.861015 11 C 2.669125 3.019528 3.162672 2.565677 3.709778 12 C 3.331465 3.322960 4.109313 3.080019 4.113364 13 H 2.749392 3.526473 3.044602 2.373636 4.283644 14 H 2.677595 2.848082 2.935515 2.994404 3.223097 15 H 3.884109 4.010089 4.723039 3.336714 4.932466 16 H 3.832523 3.428168 4.651892 3.802609 4.044910 6 7 8 9 10 6 C 0.000000 7 C 1.337363 0.000000 8 H 1.104711 2.117162 0.000000 9 H 2.131969 1.097649 2.468617 0.000000 10 H 2.144781 1.097990 3.116920 1.851077 0.000000 11 C 3.322891 3.331561 4.113210 4.109404 3.080264 12 C 3.019644 2.669173 3.709955 3.162747 2.565608 13 H 4.010066 3.884415 4.932349 4.723418 3.337235 14 H 3.427911 3.832424 4.044450 4.651695 3.802766 15 H 3.526747 2.749679 4.284073 3.045091 2.373610 16 H 2.848172 2.677332 3.223296 2.935128 2.994029 11 12 13 14 15 11 C 0.000000 12 C 1.328762 0.000000 13 H 1.098210 2.133063 0.000000 14 H 1.098206 2.132174 1.848438 0.000000 15 H 2.133061 1.098209 2.516545 3.121307 0.000000 16 H 2.132175 1.098206 3.121310 2.513703 1.848438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653214 3.0605386 2.0642034 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 138.0142373737 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= 0.000040 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) = 0.826147028353E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.37D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002328381 -0.000439060 0.000529091 2 6 0.001512178 -0.000011949 0.000299522 3 1 0.000344647 -0.000003697 0.000110653 4 1 0.000078740 -0.000071079 -0.000055023 5 1 0.000176930 0.000018261 0.000052186 6 6 0.001512477 0.000011010 0.000299668 7 6 0.002328607 0.000437657 0.000528911 8 1 0.000177004 -0.000018376 0.000052249 9 1 0.000344690 0.000003470 0.000110668 10 1 0.000078720 0.000071036 -0.000055118 11 6 -0.003834331 0.000010885 -0.000825817 12 6 -0.003834808 -0.000008523 -0.000825799 13 1 -0.000358439 0.000001470 -0.000082751 14 1 -0.000248106 0.000004658 -0.000027844 15 1 -0.000358545 -0.000001274 -0.000082773 16 1 -0.000248143 -0.000004491 -0.000027822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003834808 RMS 0.001000715 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 = 0.005653342 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 3.99064 # 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 0.605023 -1.497596 0.600527 2 6 0 1.265143 -0.724497 -0.268001 3 1 0 0.613286 -2.592629 0.525127 4 1 0 0.028485 -1.095906 1.444175 5 1 0 1.846710 -1.187354 -1.085399 6 6 0 1.265619 0.723664 -0.268086 7 6 0 0.606036 1.497300 0.600372 8 1 0 1.847465 1.186043 -1.085557 9 1 0 0.615017 2.592319 0.524842 10 1 0 0.029260 1.096090 1.444086 11 6 0 -1.780795 -0.663694 -0.348092 12 6 0 -1.780485 0.664764 -0.347821 13 1 0 -2.165246 -1.257703 0.491781 14 1 0 -1.400277 -1.256265 -1.190776 15 1 0 -2.164656 1.258607 0.492298 16 1 0 -1.399695 1.257503 -1.190263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337079 0.000000 3 H 1.097657 2.131640 0.000000 4 H 1.097950 2.144485 1.851168 0.000000 5 H 2.116691 1.104806 2.467778 3.116577 0.000000 6 C 2.474848 1.448161 3.471675 2.788041 2.158161 7 C 2.994896 2.474848 4.090628 2.787523 3.404183 8 H 3.404182 2.158160 4.289040 3.862061 2.373397 9 H 4.090627 3.471675 5.184948 3.846062 4.289040 10 H 2.787526 2.788043 3.846066 2.191996 3.862064 11 C 2.699518 3.047597 3.196080 2.583122 3.738534 12 C 3.356458 3.348472 4.135552 3.095736 4.138950 13 H 2.782761 3.553750 3.082755 2.397016 4.311407 14 H 2.699672 2.870323 2.963887 3.001673 3.249427 15 H 3.908898 4.034138 4.748690 3.355542 4.956097 16 H 3.849206 3.446774 4.670993 3.810314 4.065398 6 7 8 9 10 6 C 0.000000 7 C 1.337079 0.000000 8 H 1.104806 2.116691 0.000000 9 H 2.131639 1.097658 2.467777 0.000000 10 H 2.144485 1.097950 3.116577 1.851168 0.000000 11 C 3.348403 3.356552 4.138798 4.135644 3.095972 12 C 3.047716 2.699568 3.738717 3.196160 2.583051 13 H 4.034110 3.909198 4.955979 4.749065 3.356052 14 H 3.446516 3.849106 4.064943 4.670797 3.810465 15 H 3.554030 2.783053 4.311844 3.083249 2.396994 16 H 2.870416 2.699413 3.249633 2.963508 3.001294 11 12 13 14 15 11 C 0.000000 12 C 1.328458 0.000000 13 H 1.098197 2.132804 0.000000 14 H 1.098203 2.132013 1.848290 0.000000 15 H 2.132802 1.098196 2.516310 3.121152 0.000000 16 H 2.132015 1.098203 3.121154 2.513768 1.848290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602633 3.0059962 2.0378679 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 137.7170188142 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.821104385766E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.001900357 -0.000291166 0.000344628 2 6 0.001524751 -0.000003632 0.000302006 3 1 0.000265661 -0.000000822 0.000078014 4 1 0.000064424 -0.000050479 -0.000058337 5 1 0.000178009 0.000013256 0.000058191 6 6 0.001525043 0.000002685 0.000302145 7 6 0.001900498 0.000290032 0.000344468 8 1 0.000178083 -0.000013374 0.000058252 9 1 0.000265700 0.000000645 0.000078028 10 1 0.000064399 0.000050449 -0.000058428 11 6 -0.003386328 0.000005273 -0.000637418 12 6 -0.003386747 -0.000003194 -0.000637359 13 1 -0.000324504 0.000001793 -0.000069922 14 1 -0.000222356 0.000004438 -0.000017176 15 1 -0.000324590 -0.000001620 -0.000069933 16 1 -0.000222400 -0.000004284 -0.000017158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386747 RMS 0.000875317 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 = 0.005184149 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.24001 # 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 0.615812 -1.498966 0.602068 2 6 0 1.274498 -0.724598 -0.266059 3 1 0 0.630700 -2.594138 0.529651 4 1 0 0.031377 -1.098139 1.440646 5 1 0 1.859949 -1.186681 -1.081220 6 6 0 1.274976 0.723760 -0.266143 7 6 0 0.616825 1.498663 0.601912 8 1 0 1.860710 1.185361 -1.081374 9 1 0 0.632435 2.593817 0.529366 10 1 0 0.032149 1.098322 1.440553 11 6 0 -1.800638 -0.663556 -0.351536 12 6 0 -1.800330 0.664637 -0.351265 13 1 0 -2.187519 -1.257567 0.487209 14 1 0 -1.415142 -1.256285 -1.191843 15 1 0 -2.186935 1.258482 0.487726 16 1 0 -1.414562 1.257534 -1.191329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336846 0.000000 3 H 1.097664 2.131387 0.000000 4 H 1.097925 2.144230 1.851246 0.000000 5 H 2.116332 1.104881 2.467163 3.116300 0.000000 6 C 2.475641 1.448358 3.472294 2.789083 2.157853 7 C 2.997630 2.475641 4.093463 2.790987 3.404316 8 H 3.404315 2.157853 4.288699 3.862825 2.372043 9 H 4.093462 3.472293 5.187955 3.849966 4.288700 10 H 2.790990 2.789084 3.849969 2.196461 3.862827 11 C 2.728828 3.076929 3.227234 2.599434 3.769084 12 C 3.380498 3.375175 4.159992 3.110222 4.166277 13 H 2.816049 3.582880 3.119388 2.420322 4.341313 14 H 2.720622 2.893775 2.989792 3.007893 3.277698 15 H 3.933444 4.059842 4.773207 3.373816 4.981736 16 H 3.864839 3.466413 4.688309 3.816704 4.087632 6 7 8 9 10 6 C 0.000000 7 C 1.336846 0.000000 8 H 1.104881 2.116332 0.000000 9 H 2.131386 1.097664 2.467162 0.000000 10 H 2.144231 1.097925 3.116300 1.851245 0.000000 11 C 3.375105 3.380589 4.166128 4.160085 3.110451 12 C 3.077052 2.728880 3.769274 3.227319 2.599360 13 H 4.059811 3.933740 4.981617 4.773580 3.374315 14 H 3.466155 3.864737 4.087181 4.688114 3.816848 15 H 3.583166 2.816345 4.341757 3.119888 2.420303 16 H 2.893873 2.720366 3.277912 2.989421 3.007511 11 12 13 14 15 11 C 0.000000 12 C 1.328193 0.000000 13 H 1.098189 2.132562 0.000000 14 H 1.098204 2.131874 1.848184 0.000000 15 H 2.132561 1.098189 2.516049 3.121005 0.000000 16 H 2.131875 1.098204 3.121007 2.513820 1.848184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576590 2.9522724 2.0117616 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 137.4263858438 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000080 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) = 0.816664267373E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-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 0.001566472 -0.000191183 0.000199191 2 6 0.001514840 0.000000107 0.000303837 3 1 0.000208247 0.000000367 0.000054184 4 1 0.000050287 -0.000036523 -0.000064363 5 1 0.000178090 0.000010120 0.000064345 6 6 0.001515120 -0.000001047 0.000303968 7 6 0.001566552 0.000190256 0.000199044 8 1 0.000178160 -0.000010240 0.000064407 9 1 0.000208283 -0.000000507 0.000054198 10 1 0.000050259 0.000036505 -0.000064450 11 6 -0.003022419 0.000001231 -0.000489368 12 6 -0.003022785 0.000000619 -0.000489279 13 1 -0.000296021 0.000002117 -0.000060132 14 1 -0.000199475 0.000004315 -0.000007733 15 1 -0.000296090 -0.000001963 -0.000060135 16 1 -0.000199520 -0.000004174 -0.000007715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022785 RMS 0.000777670 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 = 0.004920085 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.48939 # 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 0.625828 -1.499975 0.602902 2 6 0 1.284813 -0.724680 -0.263875 3 1 0 0.646139 -2.595233 0.533064 4 1 0 0.033533 -1.099792 1.436240 5 1 0 1.874804 -1.186171 -1.076175 6 6 0 1.285292 0.723836 -0.263958 7 6 0 0.626842 1.499666 0.602745 8 1 0 1.875571 1.184842 -1.076325 9 1 0 0.647877 2.594902 0.532779 10 1 0 0.034300 1.099973 1.436142 11 6 0 -1.820520 -0.663434 -0.354485 12 6 0 -1.820215 0.664528 -0.354213 13 1 0 -2.210416 -1.257425 0.482875 14 1 0 -1.430033 -1.256302 -1.192390 15 1 0 -2.209839 1.258352 0.483392 16 1 0 -1.429456 1.257562 -1.191874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336654 0.000000 3 H 1.097670 2.131193 0.000000 4 H 1.097912 2.144015 1.851312 0.000000 5 H 2.116061 1.104941 2.466723 3.116082 0.000000 6 C 2.476221 1.448516 3.472748 2.789837 2.157625 7 C 2.999641 2.476221 4.095537 2.793548 3.404394 8 H 3.404394 2.157625 4.288426 3.863371 2.371013 9 H 4.095537 3.472748 5.190136 3.852846 4.288426 10 H 2.793550 2.789839 3.852849 2.199765 3.863372 11 C 2.756993 3.107258 3.256377 2.614310 3.801251 12 C 3.403567 3.402831 4.182846 3.123288 4.195174 13 H 2.849126 3.613596 3.154704 2.443166 4.373184 14 H 2.740258 2.918073 3.013372 3.012676 3.307623 15 H 3.957733 4.086981 4.796789 3.391383 5.009216 16 H 3.879358 3.486793 4.703991 3.821575 4.111368 6 7 8 9 10 6 C 0.000000 7 C 1.336654 0.000000 8 H 1.104941 2.116060 0.000000 9 H 2.131192 1.097671 2.466722 0.000000 10 H 2.144015 1.097912 3.116082 1.851312 0.000000 11 C 3.402761 3.403656 4.195029 4.182939 3.123509 12 C 3.107385 2.757048 3.801448 3.256467 2.614232 13 H 4.086947 3.958024 5.009098 4.797161 3.391872 14 H 3.486535 3.879253 4.110921 4.703796 3.821712 15 H 3.613887 2.849427 4.373636 3.155209 2.443149 16 H 2.918176 2.740006 3.307845 3.013009 3.012289 11 12 13 14 15 11 C 0.000000 12 C 1.327962 0.000000 13 H 1.098187 2.132340 0.000000 14 H 1.098207 2.131753 1.848111 0.000000 15 H 2.132338 1.098187 2.515777 3.120870 0.000000 16 H 2.131755 1.098207 3.120872 2.513865 1.848111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571861 2.8997459 1.9859849 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 137.1433541904 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.812689554591E-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=1.82D-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=2.13D-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 0.001308004 -0.000125767 0.000084616 2 6 0.001488507 0.000000414 0.000306092 3 1 0.000166820 0.000000892 0.000036664 4 1 0.000037725 -0.000027779 -0.000071743 5 1 0.000176753 0.000008463 0.000070486 6 6 0.001488770 -0.000001335 0.000306214 7 6 0.001308044 0.000124997 0.000084478 8 1 0.000176816 -0.000008583 0.000070547 9 1 0.000166851 -0.000001005 0.000036675 10 1 0.000037700 0.000027771 -0.000071826 11 6 -0.002726075 -0.000001810 -0.000373823 12 6 -0.002726386 0.000003475 -0.000373710 13 1 -0.000272493 0.000002506 -0.000053019 14 1 -0.000179223 0.000004356 0.000000673 15 1 -0.000272549 -0.000002366 -0.000053015 16 1 -0.000179264 -0.000004227 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726386 RMS 0.000701120 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 = 0.005076498 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.73879 # 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 0.635110 -1.500727 0.603058 2 6 0 1.295925 -0.724748 -0.261463 3 1 0 0.659932 -2.596039 0.535481 4 1 0 0.034827 -1.101031 1.430892 5 1 0 1.891138 -1.185778 -1.070273 6 6 0 1.296407 0.723897 -0.261545 7 6 0 0.636124 1.500413 0.602900 8 1 0 1.891911 1.184439 -1.070419 9 1 0 0.661674 2.595701 0.535197 10 1 0 0.035589 1.101212 1.430790 11 6 0 -1.840349 -0.663327 -0.356957 12 6 0 -1.840047 0.664433 -0.356684 13 1 0 -2.233847 -1.257283 0.478742 14 1 0 -1.444744 -1.256317 -1.192380 15 1 0 -2.233275 1.258222 0.479260 16 1 0 -1.444170 1.257588 -1.191862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 H 1.097676 2.131041 0.000000 4 H 1.097910 2.143834 1.851369 0.000000 5 H 2.115854 1.104989 2.466405 3.115911 0.000000 6 C 2.476651 1.448645 3.473086 2.790392 2.157453 7 C 3.001140 2.476651 4.097076 2.795468 3.404437 8 H 3.404437 2.157453 4.288205 3.863767 2.370217 9 H 4.097076 3.473086 5.191741 3.855001 4.288205 10 H 2.795469 2.790393 3.855003 2.202243 3.863768 11 C 2.784020 3.138329 3.283783 2.627599 3.834811 12 C 3.425700 3.431211 4.204346 3.134875 4.225426 13 H 2.881950 3.645654 3.188957 2.465337 4.406820 14 H 2.758464 2.942862 3.034802 3.015759 3.338861 15 H 3.981803 4.115349 4.819662 3.408221 5.038350 16 H 3.892742 3.507623 4.718199 3.824834 4.136315 6 7 8 9 10 6 C 0.000000 7 C 1.336494 0.000000 8 H 1.104989 2.115854 0.000000 9 H 2.131041 1.097676 2.466404 0.000000 10 H 2.143834 1.097910 3.115912 1.851369 0.000000 11 C 3.431141 3.425787 4.225285 4.204441 3.135089 12 C 3.138459 2.784077 3.835014 3.283878 2.627518 13 H 4.115312 3.982090 5.038233 4.820033 3.408700 14 H 3.507364 3.892634 4.135871 4.718004 3.824964 15 H 3.645949 2.882255 4.407279 3.189468 2.465321 16 H 2.942970 2.758216 3.339092 3.034445 3.015368 11 12 13 14 15 11 C 0.000000 12 C 1.327760 0.000000 13 H 1.098188 2.132137 0.000000 14 H 1.098214 2.131650 1.848062 0.000000 15 H 2.132135 1.098188 2.515506 3.120748 0.000000 16 H 2.131651 1.098214 3.120750 2.513905 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585049 2.8486774 1.9606085 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 136.8684192742 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.809078300535E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-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 0.001107734 -0.000083387 -0.000005885 2 6 0.001451533 -0.000001616 0.000308814 3 1 0.000136705 0.000001145 0.000023591 4 1 0.000027400 -0.000022663 -0.000079440 5 1 0.000173943 0.000007852 0.000076418 6 6 0.001451775 0.000000721 0.000308927 7 6 0.001107746 0.000082735 -0.000006017 8 1 0.000173998 -0.000007971 0.000076478 9 1 0.000136733 -0.000001238 0.000023600 10 1 0.000027378 0.000022662 -0.000079521 11 6 -0.002482820 -0.000004272 -0.000283661 12 6 -0.002483078 0.000005787 -0.000283528 13 1 -0.000253193 0.000003008 -0.000048200 14 1 -0.000161291 0.000004595 0.000008299 15 1 -0.000253237 -0.000002879 -0.000048192 16 1 -0.000161328 -0.000004478 0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483078 RMS 0.000640240 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 = 0.005729036 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 4.98821 # 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 0.643717 -1.501308 0.602583 2 6 0 1.307683 -0.724805 -0.258837 3 1 0 0.672374 -2.596654 0.537014 4 1 0 0.035223 -1.102000 1.424595 5 1 0 1.908777 -1.185466 -1.063554 6 6 0 1.308166 0.723946 -0.258919 7 6 0 0.644732 1.500989 0.602424 8 1 0 1.909557 1.184115 -1.063696 9 1 0 0.674119 2.596309 0.536731 10 1 0 0.035981 1.102180 1.424489 11 6 0 -1.860060 -0.663232 -0.358987 12 6 0 -1.859760 0.664350 -0.358713 13 1 0 -2.257764 -1.257146 0.474754 14 1 0 -1.459097 -1.256329 -1.191787 15 1 0 -2.257196 1.258098 0.475273 16 1 0 -1.458526 1.257611 -1.191267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336358 0.000000 3 H 1.097681 2.130920 0.000000 4 H 1.097915 2.143683 1.851419 0.000000 5 H 2.115691 1.105030 2.466164 3.115776 0.000000 6 C 2.476981 1.448751 3.473345 2.790821 2.157319 7 C 3.002298 2.476981 4.098259 2.796966 3.404458 8 H 3.404458 2.157318 4.288019 3.864070 2.369580 9 H 4.098259 3.473345 5.192963 3.856679 4.288019 10 H 2.796967 2.790822 3.856680 2.204180 3.864071 11 C 2.809963 3.169924 3.309707 2.639277 3.869532 12 C 3.446964 3.460118 4.224710 3.145018 4.256816 13 H 2.914541 3.678853 3.222401 2.486777 4.442026 14 H 2.775178 2.967825 3.054242 3.016997 3.371059 15 H 4.005724 4.144778 4.842035 3.424391 5.068957 16 H 3.904992 3.528641 4.731073 3.826458 4.162170 6 7 8 9 10 6 C 0.000000 7 C 1.336358 0.000000 8 H 1.105030 2.115691 0.000000 9 H 2.130919 1.097681 2.466164 0.000000 10 H 2.143683 1.097915 3.115777 1.851419 0.000000 11 C 3.460049 3.447049 4.256679 4.224805 3.145225 12 C 3.170058 2.810022 3.869742 3.309807 2.639192 13 H 4.144739 4.006007 5.068841 4.842405 3.424862 14 H 3.528382 3.904881 4.161731 4.730878 3.826582 15 H 3.679153 2.914850 4.442491 3.222917 2.486761 16 H 2.967939 2.774933 3.371299 3.053893 3.016602 11 12 13 14 15 11 C 0.000000 12 C 1.327582 0.000000 13 H 1.098192 2.131953 0.000000 14 H 1.098222 2.131561 1.848034 0.000000 15 H 2.131951 1.098192 2.515244 3.120641 0.000000 16 H 2.131562 1.098222 3.120642 2.513940 1.848035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613150 2.7992133 1.9356792 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 136.6017111700 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.805756077553E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 0.000951243 -0.000055351 -0.000077729 2 6 0.001408418 -0.000005070 0.000311580 3 1 0.000114406 0.000001289 0.000013689 4 1 0.000019392 -0.000019850 -0.000086831 5 1 0.000169862 0.000007907 0.000081979 6 6 0.001408637 0.000004207 0.000311682 7 6 0.000951231 0.000054788 -0.000077859 8 1 0.000169908 -0.000008024 0.000082039 9 1 0.000114429 -0.000001366 0.000013697 10 1 0.000019373 0.000019853 -0.000086909 11 6 -0.002280628 -0.000006467 -0.000212848 12 6 -0.002280834 0.000007859 -0.000212701 13 1 -0.000237341 0.000003663 -0.000045339 14 1 -0.000145344 0.000005054 0.000015427 15 1 -0.000237376 -0.000003542 -0.000045326 16 1 -0.000145376 -0.000004947 0.000015448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280834 RMS 0.000590873 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 = 0.006737620 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.23765 # 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 0.651717 -1.501780 0.601529 2 6 0 1.319957 -0.724852 -0.256015 3 1 0 0.683705 -2.597145 0.537766 4 1 0 0.034747 -1.102799 1.417374 5 1 0 1.927539 -1.185205 -1.056072 6 6 0 1.320442 0.723985 -0.256096 7 6 0 0.652732 1.501456 0.601369 8 1 0 1.928325 1.183842 -1.056209 9 1 0 0.685453 2.596792 0.537482 10 1 0 0.035499 1.102980 1.417262 11 6 0 -1.879611 -0.663148 -0.360613 12 6 0 -1.879311 0.664278 -0.360338 13 1 0 -2.282155 -1.257016 0.470844 14 1 0 -1.472941 -1.256339 -1.190589 15 1 0 -2.281590 1.257980 0.471365 16 1 0 -1.472372 1.257631 -1.190066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336242 0.000000 3 H 1.097685 2.130818 0.000000 4 H 1.097925 2.143558 1.851466 0.000000 5 H 2.115557 1.105066 2.465971 3.115668 0.000000 6 C 2.477245 1.448838 3.473551 2.791175 2.157206 7 C 3.003236 2.477245 4.099211 2.798198 3.404466 8 H 3.404466 2.157206 4.287855 3.864322 2.369048 9 H 4.099211 3.473551 5.193937 3.858057 4.287855 10 H 2.798199 2.791175 3.858058 2.205780 3.864322 11 C 2.834897 3.201872 3.334368 2.649395 3.905201 12 C 3.467434 3.489396 4.244116 3.153797 4.289142 13 H 2.946963 3.713049 3.255264 2.507535 4.478632 14 H 2.790359 2.992689 3.071822 3.016317 3.403883 15 H 4.029580 4.175147 4.864090 3.440004 5.100881 16 H 3.916110 3.549619 4.742717 3.826458 4.188651 6 7 8 9 10 6 C 0.000000 7 C 1.336242 0.000000 8 H 1.105066 2.115557 0.000000 9 H 2.130817 1.097686 2.465971 0.000000 10 H 2.143558 1.097926 3.115668 1.851466 0.000000 11 C 3.489327 3.467517 4.289010 4.244212 3.153997 12 C 3.202008 2.834958 3.905417 3.334473 2.649306 13 H 4.175106 4.029859 5.100766 4.864460 3.440466 14 H 3.549360 3.915997 4.188216 4.742522 3.826574 15 H 3.713353 2.947275 4.479103 3.255784 2.507519 16 H 2.992807 2.790118 3.404131 3.071479 3.015917 11 12 13 14 15 11 C 0.000000 12 C 1.327426 0.000000 13 H 1.098199 2.131787 0.000000 14 H 1.098233 2.131484 1.848022 0.000000 15 H 2.131785 1.098199 2.514996 3.120546 0.000000 16 H 2.131485 1.098233 3.120548 2.513970 1.848022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653807 2.7514127 1.9112269 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 136.3431618477 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.802668846179E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 0.000827231 -0.000035820 -0.000135205 2 6 0.001362227 -0.000009292 0.000313967 3 1 0.000097478 0.000001404 0.000006092 4 1 0.000013461 -0.000018381 -0.000093622 5 1 0.000164801 0.000008342 0.000087074 6 6 0.001362422 0.000008462 0.000314059 7 6 0.000827201 0.000035325 -0.000135332 8 1 0.000164837 -0.000008456 0.000087133 9 1 0.000097496 -0.000001470 0.000006098 10 1 0.000013448 0.000018386 -0.000093697 11 6 -0.002109918 -0.000008640 -0.000156553 12 6 -0.002110075 0.000009928 -0.000156396 13 1 -0.000224218 0.000004515 -0.000044177 14 1 -0.000131061 0.000005755 0.000022350 15 1 -0.000224244 -0.000004399 -0.000044162 16 1 -0.000131087 -0.000005660 0.000022372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110075 RMS 0.000549952 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 = 0.008068401 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.48709 # 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 0.659174 -1.502179 0.599947 2 6 0 1.332641 -0.724892 -0.253014 3 1 0 0.694110 -2.597553 0.537827 4 1 0 0.033454 -1.103493 1.409266 5 1 0 1.947255 -1.184980 -1.047879 6 6 0 1.333128 0.724018 -0.253094 7 6 0 0.660188 1.501851 0.599785 8 1 0 1.948047 1.183605 -1.048013 9 1 0 0.695861 2.597194 0.537544 10 1 0 0.034202 1.103675 1.409150 11 6 0 -1.898973 -0.663074 -0.361870 12 6 0 -1.898676 0.664215 -0.361594 13 1 0 -2.307036 -1.256894 0.466936 14 1 0 -1.486142 -1.256346 -1.188759 15 1 0 -2.306474 1.257872 0.467460 16 1 0 -1.485576 1.257648 -1.188233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 H 1.097690 2.130730 0.000000 4 H 1.097941 2.143455 1.851509 0.000000 5 H 2.115443 1.105098 2.465806 3.115580 0.000000 6 C 2.477467 1.448910 3.473720 2.791485 2.157106 7 C 3.004030 2.477467 4.100012 2.799263 3.404467 8 H 3.404467 2.157106 4.287703 3.864544 2.368585 9 H 4.100012 3.473720 5.194747 3.859245 4.287703 10 H 2.799264 2.791486 3.859245 2.207169 3.864545 11 C 2.858900 3.234038 3.357938 2.658038 3.941632 12 C 3.487179 3.518922 4.262702 3.161307 4.322232 13 H 2.979305 3.748146 3.287745 2.527728 4.516506 14 H 2.803976 3.017217 3.087626 3.013680 3.437027 15 H 4.053456 4.206375 4.885976 3.455186 5.134003 16 H 3.926090 3.570356 4.753198 3.824845 4.215502 6 7 8 9 10 6 C 0.000000 7 C 1.336141 0.000000 8 H 1.105098 2.115443 0.000000 9 H 2.130729 1.097690 2.465805 0.000000 10 H 2.143456 1.097941 3.115580 1.851509 0.000000 11 C 3.518854 3.487260 4.322103 4.262799 3.161500 12 C 3.234177 2.858962 3.941853 3.358046 2.657945 13 H 4.206334 4.053732 5.133891 4.886345 3.455640 14 H 3.570097 3.925974 4.215071 4.753002 3.824955 15 H 3.748453 2.979618 4.516982 3.288269 2.527711 16 H 3.017339 2.803737 3.437282 3.087289 3.013275 11 12 13 14 15 11 C 0.000000 12 C 1.327289 0.000000 13 H 1.098207 2.131638 0.000000 14 H 1.098247 2.131417 1.848024 0.000000 15 H 2.131637 1.098207 2.514766 3.120464 0.000000 16 H 2.131418 1.098247 3.120465 2.513994 1.848024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705317 2.7052780 1.8872706 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 136.0926289493 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.799777190484E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 0.000727231 -0.000021205 -0.000181698 2 6 0.001314852 -0.000013859 0.000315734 3 1 0.000084266 0.000001534 0.000000189 4 1 0.000009259 -0.000017655 -0.000099731 5 1 0.000159037 0.000008978 0.000091675 6 6 0.001315022 0.000013062 0.000315818 7 6 0.000727181 0.000020762 -0.000181824 8 1 0.000159066 -0.000009087 0.000091731 9 1 0.000084280 -0.000001591 0.000000193 10 1 0.000009250 0.000017661 -0.000099803 11 6 -0.001963288 -0.000010994 -0.000111049 12 6 -0.001963397 0.000012196 -0.000110886 13 1 -0.000213207 0.000005616 -0.000044557 14 1 -0.000118153 0.000006736 0.000029362 15 1 -0.000213226 -0.000005502 -0.000044540 16 1 -0.000118173 -0.000006652 0.000029385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963397 RMS 0.000515268 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 = 0.009688176 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.73655 # 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 0.666142 -1.502529 0.597879 2 6 0 1.345649 -0.724927 -0.249849 3 1 0 0.703732 -2.597904 0.537279 4 1 0 0.031411 -1.104118 1.400313 5 1 0 1.967775 -1.184779 -1.039026 6 6 0 1.346137 0.724044 -0.249928 7 6 0 0.667156 1.502197 0.597716 8 1 0 1.968573 1.183391 -1.039155 9 1 0 0.705484 2.597540 0.536996 10 1 0 0.032155 1.104301 1.400193 11 6 0 -1.918131 -0.663007 -0.362790 12 6 0 -1.917834 0.664160 -0.362512 13 1 0 -2.332448 -1.256782 0.462954 14 1 0 -1.498577 -1.256350 -1.186258 15 1 0 -2.331888 1.257773 0.463480 16 1 0 -1.498011 1.257661 -1.185729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336053 0.000000 3 H 1.097694 2.130651 0.000000 4 H 1.097960 2.143371 1.851551 0.000000 5 H 2.115342 1.105127 2.465657 3.115507 0.000000 6 C 2.477660 1.448970 3.473862 2.791769 2.157015 7 C 3.004726 2.477660 4.100710 2.800216 3.404464 8 H 3.404464 2.157015 4.287559 3.864751 2.368170 9 H 4.100710 3.473862 5.195445 3.860306 4.287559 10 H 2.800217 2.791770 3.860306 2.208419 3.864751 11 C 2.882039 3.266320 3.380550 2.665300 3.978669 12 C 3.506255 3.548602 4.280572 3.167636 4.355939 13 H 3.011667 3.784092 3.320018 2.547504 4.555551 14 H 2.815982 3.041199 3.101695 3.009051 3.470215 15 H 4.077440 4.238421 4.907819 3.470067 5.168239 16 H 3.934904 3.590672 4.762543 3.821616 4.242489 6 7 8 9 10 6 C 0.000000 7 C 1.336053 0.000000 8 H 1.105128 2.115342 0.000000 9 H 2.130651 1.097694 2.465657 0.000000 10 H 2.143372 1.097960 3.115508 1.851551 0.000000 11 C 3.548534 3.506335 4.355815 4.280670 3.167823 12 C 3.266461 2.882102 3.978895 3.380661 2.665203 13 H 4.238379 4.077713 5.168129 4.908188 3.470515 14 H 3.590413 3.934786 4.242063 4.762347 3.821719 15 H 3.784400 3.011980 4.556030 3.320544 2.547485 16 H 3.041324 2.815745 3.470476 3.101362 3.008640 11 12 13 14 15 11 C 0.000000 12 C 1.327167 0.000000 13 H 1.098216 2.131506 0.000000 14 H 1.098263 2.131359 1.848037 0.000000 15 H 2.131505 1.098216 2.514555 3.120394 0.000000 16 H 2.131360 1.098263 3.120395 2.514011 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766532 2.6607811 1.8638225 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 135.8499721009 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.797051987873E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 0.000645038 -0.000009444 -0.000219875 2 6 0.001267385 -0.000018527 0.000316831 3 1 0.000073670 0.000001695 -0.000004464 4 1 0.000006437 -0.000017327 -0.000105193 5 1 0.000152792 0.000009706 0.000095809 6 6 0.001267529 0.000017763 0.000316905 7 6 0.000644970 0.000009043 -0.000219999 8 1 0.000152811 -0.000009810 0.000095863 9 1 0.000073678 -0.000001745 -0.000004461 10 1 0.000006433 0.000017333 -0.000105262 11 6 -0.001835131 -0.000013725 -0.000073526 12 6 -0.001835192 0.000014853 -0.000073359 13 1 -0.000203798 0.000007031 -0.000046424 14 1 -0.000106399 0.000008053 0.000036768 15 1 -0.000203810 -0.000006919 -0.000046405 16 1 -0.000106413 -0.000007979 0.000036792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835192 RMS 0.000485243 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 = 0.011591210 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.98601 # 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 0.672668 -1.502843 0.595363 2 6 0 1.358913 -0.724956 -0.246533 3 1 0 0.712673 -2.598214 0.536185 4 1 0 0.028683 -1.104691 1.390550 5 1 0 1.988975 -1.184597 -1.029552 6 6 0 1.359402 0.724065 -0.246611 7 6 0 0.673681 1.502506 0.595198 8 1 0 1.989778 1.183196 -1.029678 9 1 0 0.714427 2.597844 0.535902 10 1 0 0.029422 1.104877 1.390425 11 6 0 -1.937071 -0.662948 -0.363396 12 6 0 -1.936774 0.664112 -0.363116 13 1 0 -2.358447 -1.256680 0.458813 14 1 0 -1.510120 -1.256350 -1.183036 15 1 0 -2.357889 1.257685 0.459342 16 1 0 -1.509555 1.257671 -1.182504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335974 0.000000 3 H 1.097698 2.130579 0.000000 4 H 1.097982 2.143304 1.851592 0.000000 5 H 2.115252 1.105155 2.465521 3.115449 0.000000 6 C 2.477830 1.449022 3.473985 2.792035 2.156931 7 C 3.005349 2.477830 4.101330 2.801087 3.404458 8 H 3.404458 2.156931 4.287421 3.864948 2.367793 9 H 4.101331 3.473985 5.196059 3.861274 4.287421 10 H 2.801087 2.792036 3.861274 2.209568 3.864948 11 C 2.904372 3.298637 3.402300 2.671264 4.016181 12 C 3.524708 3.578359 4.297801 3.172859 4.390144 13 H 3.044159 3.820865 3.352236 2.567027 4.595705 14 H 2.826309 3.064435 3.114022 3.002376 3.503194 15 H 4.101620 4.271269 4.929728 3.484781 5.203535 16 H 3.942504 3.610396 4.770748 3.816744 4.269400 6 7 8 9 10 6 C 0.000000 7 C 1.335974 0.000000 8 H 1.105155 2.115252 0.000000 9 H 2.130579 1.097698 2.465520 0.000000 10 H 2.143304 1.097982 3.115449 1.851592 0.000000 11 C 3.578293 3.524786 4.390024 4.297900 3.173041 12 C 3.298780 2.904436 4.016411 3.402414 2.671163 13 H 4.271227 4.101891 5.203428 4.930097 3.485222 14 H 3.610137 3.942384 4.268979 4.770552 3.816842 15 H 3.821175 3.044472 4.596187 3.352763 2.567006 16 H 3.064563 2.826073 3.503460 3.113693 3.001960 11 12 13 14 15 11 C 0.000000 12 C 1.327060 0.000000 13 H 1.098228 2.131389 0.000000 14 H 1.098282 2.131309 1.848061 0.000000 15 H 2.131388 1.098228 2.514365 3.120335 0.000000 16 H 2.131310 1.098282 3.120336 2.514020 1.848061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836718 2.6178820 1.8408911 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 135.6150967155 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.794471269832E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.000576177 0.000000593 -0.000251811 2 6 0.001220413 -0.000023172 0.000317320 3 1 0.000064950 0.000001888 -0.000008198 4 1 0.000004701 -0.000017215 -0.000110096 5 1 0.000146223 0.000010470 0.000099535 6 6 0.001220531 0.000022442 0.000317385 7 6 0.000576089 -0.000000962 -0.000251935 8 1 0.000146234 -0.000010569 0.000099584 9 1 0.000064953 -0.000001933 -0.000008197 10 1 0.000004700 0.000017219 -0.000110158 11 6 -0.001721260 -0.000017040 -0.000041892 12 6 -0.001721274 0.000018103 -0.000041723 13 1 -0.000195565 0.000008851 -0.000049821 14 1 -0.000095646 0.000009787 0.000044892 15 1 -0.000195571 -0.000008737 -0.000049800 16 1 -0.000095656 -0.000009726 0.000044916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721274 RMS 0.000458765 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 = 0.013812565 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 6.23548 # 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 0.678787 -1.503126 0.592424 2 6 0 1.372377 -0.724982 -0.243079 3 1 0 0.721013 -2.598491 0.534597 4 1 0 0.025328 -1.105223 1.380004 5 1 0 2.010746 -1.184431 -1.019490 6 6 0 1.372868 0.724083 -0.243156 7 6 0 0.679799 1.502786 0.592258 8 1 0 2.011553 1.183016 -1.019613 9 1 0 0.722768 2.598116 0.534313 10 1 0 0.026063 1.105411 1.379875 11 6 0 -1.955778 -0.662894 -0.363707 12 6 0 -1.955482 0.664071 -0.363425 13 1 0 -2.385108 -1.256587 0.454424 14 1 0 -1.520641 -1.256346 -1.179025 15 1 0 -2.384550 1.257607 0.454956 16 1 0 -1.520076 1.257675 -1.178489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335904 0.000000 3 H 1.097702 2.130514 0.000000 4 H 1.098007 2.143250 1.851631 0.000000 5 H 2.115171 1.105180 2.465393 3.115402 0.000000 6 C 2.477984 1.449065 3.474091 2.792288 2.156851 7 C 3.005913 2.477984 4.101889 2.801891 3.404451 8 H 3.404451 2.156851 4.287290 3.865138 2.367447 9 H 4.101889 3.474091 5.196606 3.862167 4.287289 10 H 2.801891 2.792289 3.862167 2.210634 3.865138 11 C 2.925938 3.330919 3.423258 2.675998 4.054056 12 C 3.542565 3.608129 4.314438 3.177036 4.424742 13 H 3.076895 3.858472 3.384541 2.586467 4.636935 14 H 2.834857 3.086729 3.124558 2.993574 3.535720 15 H 4.126085 4.304929 4.951803 3.499456 5.239863 16 H 3.948817 3.629353 4.777777 3.810177 4.296029 6 7 8 9 10 6 C 0.000000 7 C 1.335904 0.000000 8 H 1.105180 2.115171 0.000000 9 H 2.130513 1.097702 2.465393 0.000000 10 H 2.143251 1.098007 3.115403 1.851632 0.000000 11 C 3.608064 3.542642 4.424626 4.314538 3.177212 12 C 3.331062 2.926001 4.054288 3.423373 2.675892 13 H 4.304887 4.126354 5.239759 4.952172 3.499892 14 H 3.629096 3.948695 4.295613 4.777581 3.810270 15 H 3.858782 3.077207 4.637417 3.385068 2.586444 16 H 3.086858 2.834621 3.535989 3.124231 2.993152 11 12 13 14 15 11 C 0.000000 12 C 1.326965 0.000000 13 H 1.098241 2.131287 0.000000 14 H 1.098305 2.131265 1.848096 0.000000 15 H 2.131286 1.098241 2.514195 3.120287 0.000000 16 H 2.131266 1.098305 3.120289 2.514021 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915451 2.5765406 1.8184834 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 135.3879799001 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.792017976777E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.000517424 0.000009519 -0.000279112 2 6 0.001174249 -0.000027749 0.000317325 3 1 0.000057608 0.000002106 -0.000011260 4 1 0.000003817 -0.000017225 -0.000114532 5 1 0.000139440 0.000011248 0.000102919 6 6 0.001174339 0.000027050 0.000317377 7 6 0.000517321 -0.000009862 -0.000279232 8 1 0.000139444 -0.000011340 0.000102964 9 1 0.000057606 -0.000002146 -0.000011261 10 1 0.000003819 0.000017226 -0.000114589 11 6 -0.001618583 -0.000021177 -0.000014602 12 6 -0.001618553 0.000022182 -0.000014435 13 1 -0.000188131 0.000011192 -0.000054897 14 1 -0.000085832 0.000012053 0.000054092 15 1 -0.000188133 -0.000011074 -0.000054875 16 1 -0.000085836 -0.000012004 0.000054117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618583 RMS 0.000435058 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 = 0.016435173 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 6.48495 # 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 0.684527 -1.503385 0.589083 2 6 0 1.385993 -0.725005 -0.239495 3 1 0 0.728806 -2.598739 0.532550 4 1 0 0.021394 -1.105718 1.368696 5 1 0 2.032998 -1.184278 -1.008864 6 6 0 1.386484 0.724097 -0.239573 7 6 0 0.685538 1.503041 0.588916 8 1 0 2.033808 1.182850 -1.008984 9 1 0 0.730561 2.598359 0.532266 10 1 0 0.022126 1.105907 1.368563 11 6 0 -1.974239 -0.662847 -0.363734 12 6 0 -1.973942 0.664035 -0.363450 13 1 0 -2.412516 -1.256505 0.449685 14 1 0 -1.529999 -1.256339 -1.174135 15 1 0 -2.411957 1.257540 0.450221 16 1 0 -1.529433 1.257675 -1.173595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 H 1.097706 2.130453 0.000000 4 H 1.098034 2.143210 1.851670 0.000000 5 H 2.115098 1.105204 2.465274 3.115367 0.000000 6 C 2.478123 1.449102 3.474184 2.792530 2.156777 7 C 3.006426 2.478123 4.102395 2.802635 3.404443 8 H 3.404443 2.156777 4.287163 3.865322 2.367128 9 H 4.102395 3.474184 5.197098 3.862993 4.287163 10 H 2.802636 2.792530 3.862994 2.211625 3.865322 11 C 2.946761 3.363102 3.443466 2.679552 4.092192 12 C 3.559843 3.637851 4.330515 3.180208 4.459640 13 H 3.109993 3.896939 3.417069 2.606000 4.679228 14 H 2.841494 3.107873 3.133211 2.982531 3.567555 15 H 4.150927 4.339426 4.974139 3.514225 5.277218 16 H 3.953745 3.647364 4.783566 3.801832 4.322173 6 7 8 9 10 6 C 0.000000 7 C 1.335841 0.000000 8 H 1.105204 2.115098 0.000000 9 H 2.130452 1.097706 2.465273 0.000000 10 H 2.143211 1.098034 3.115368 1.851671 0.000000 11 C 3.637787 3.559919 4.459528 4.330615 3.180380 12 C 3.363246 2.946823 4.092426 3.443582 2.679442 13 H 4.339385 4.151194 5.277117 4.974508 3.514656 14 H 3.647109 3.953622 4.321763 4.783370 3.801921 15 H 3.897247 3.110302 4.679710 3.417593 2.605974 16 H 3.108002 2.841257 3.567826 3.132885 2.982102 11 12 13 14 15 11 C 0.000000 12 C 1.326881 0.000000 13 H 1.098256 2.131199 0.000000 14 H 1.098331 2.131227 1.848142 0.000000 15 H 2.131198 1.098256 2.514045 3.120251 0.000000 16 H 2.131228 1.098332 3.120252 2.514014 1.848142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002524 2.5367230 1.7966071 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 135.1686853511 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.789678355179E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466486 0.000017671 -0.000302988 2 6 0.001129050 -0.000032241 0.000316969 3 1 0.000051303 0.000002341 -0.000013833 4 1 0.000003607 -0.000017309 -0.000118586 5 1 0.000132521 0.000012028 0.000106024 6 6 0.001129114 0.000031574 0.000317011 7 6 0.000466366 -0.000017992 -0.000303104 8 1 0.000132518 -0.000012112 0.000106063 9 1 0.000051297 -0.000002376 -0.000013835 10 1 0.000003611 0.000017307 -0.000118635 11 6 -0.001524850 -0.000026429 0.000009475 12 6 -0.001524776 0.000027381 0.000009638 13 1 -0.000181139 0.000014206 -0.000061902 14 1 -0.000076986 0.000015005 0.000064778 15 1 -0.000181136 -0.000014084 -0.000061879 16 1 -0.000076987 -0.000014969 0.000064803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524850 RMS 0.000413585 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 = 0.019597452 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 6.73441 # 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 0.689905 -1.503620 0.585354 2 6 0 1.399718 -0.725025 -0.235791 3 1 0 0.736093 -2.598963 0.530072 4 1 0 0.016925 -1.106177 1.356639 5 1 0 2.055647 -1.184138 -0.997695 6 6 0 1.400210 0.724109 -0.235868 7 6 0 0.690915 1.503273 0.585185 8 1 0 2.056460 1.182696 -0.997812 9 1 0 0.737847 2.598578 0.529788 10 1 0 0.017653 1.106369 1.356503 11 6 0 -1.992434 -0.662804 -0.363483 12 6 0 -1.992136 0.664003 -0.363198 13 1 0 -2.440766 -1.256432 0.444484 14 1 0 -1.538037 -1.256327 -1.168254 15 1 0 -2.440205 1.257484 0.445023 16 1 0 -1.537469 1.257669 -1.167711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335785 0.000000 3 H 1.097709 2.130396 0.000000 4 H 1.098064 2.143182 1.851709 0.000000 5 H 2.115033 1.105226 2.465162 3.115342 0.000000 6 C 2.478248 1.449135 3.474266 2.792759 2.156707 7 C 3.006893 2.478248 4.102854 2.803325 3.404435 8 H 3.404435 2.156707 4.287044 3.865499 2.366834 9 H 4.102854 3.474266 5.197541 3.863758 4.287043 10 H 2.803326 2.792760 3.863758 2.212546 3.865500 11 C 2.966851 3.395124 3.462948 2.681963 4.130493 12 C 3.576546 3.667466 4.346046 3.182405 4.494748 13 H 3.143573 3.936303 3.449949 2.625805 4.722588 14 H 2.846054 3.127646 3.139849 2.969098 3.598454 15 H 4.176239 4.374798 4.996827 3.529224 5.315603 16 H 3.957164 3.664235 4.788023 3.791604 4.347622 6 7 8 9 10 6 C 0.000000 7 C 1.335785 0.000000 8 H 1.105226 2.115033 0.000000 9 H 2.130396 1.097709 2.465162 0.000000 10 H 2.143182 1.098064 3.115343 1.851709 0.000000 11 C 3.667403 3.576621 4.494640 4.346146 3.182574 12 C 3.395266 2.966911 4.130727 3.463064 2.681848 13 H 4.374759 4.176505 5.315506 4.997196 3.529651 14 H 3.663982 3.957040 4.347217 4.787827 3.791689 15 H 3.936609 3.143878 4.723068 3.450469 2.625776 16 H 3.127775 2.845815 3.598724 3.139523 2.968662 11 12 13 14 15 11 C 0.000000 12 C 1.326807 0.000000 13 H 1.098274 2.131124 0.000000 14 H 1.098364 2.131195 1.848200 0.000000 15 H 2.131123 1.098274 2.513916 3.120227 0.000000 16 H 2.131195 1.098364 3.120228 2.513997 1.848200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097892 2.4984051 1.7752721 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 134.9573699084 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.787440808287E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=8.80D-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 0.000421737 0.000025236 -0.000324328 2 6 0.001084908 -0.000036648 0.000316357 3 1 0.000045798 0.000002583 -0.000016051 4 1 0.000003936 -0.000017439 -0.000122306 5 1 0.000125520 0.000012803 0.000108891 6 6 0.001084946 0.000036011 0.000316387 7 6 0.000421603 -0.000025540 -0.000324438 8 1 0.000125511 -0.000012880 0.000108924 9 1 0.000045787 -0.000002615 -0.000016055 10 1 0.000003942 0.000017433 -0.000122348 11 6 -0.001438438 -0.000033149 0.000031151 12 6 -0.001438322 0.000034053 0.000031309 13 1 -0.000174210 0.000018089 -0.000071185 14 1 -0.000069257 0.000018838 0.000077415 15 1 -0.000174205 -0.000017960 -0.000071161 16 1 -0.000069255 -0.000018817 0.000077439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438438 RMS 0.000393992 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 = 0.023501204 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 6.98388 # 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 0.694936 -1.503834 0.581245 2 6 0 1.413509 -0.725044 -0.231975 3 1 0 0.742902 -2.599164 0.527182 4 1 0 0.011960 -1.106602 1.343850 5 1 0 2.078615 -1.184010 -0.986001 6 6 0 1.414001 0.724119 -0.232051 7 6 0 0.695944 1.503483 0.581074 8 1 0 2.079430 1.182554 -0.986117 9 1 0 0.744655 2.598775 0.526896 10 1 0 0.012686 1.106797 1.343711 11 6 0 -2.010338 -0.662766 -0.362958 12 6 0 -2.010039 0.663976 -0.362671 13 1 0 -2.469962 -1.256368 0.438687 14 1 0 -1.544589 -1.256311 -1.161250 15 1 0 -2.469398 1.257438 0.439230 16 1 0 -1.544019 1.257658 -1.160704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 H 1.097713 2.130343 0.000000 4 H 1.098096 2.143164 1.851747 0.000000 5 H 2.114974 1.105247 2.465059 3.115327 0.000000 6 C 2.478362 1.449163 3.474338 2.792978 2.156643 7 C 3.007317 2.478363 4.103270 2.803963 3.404427 8 H 3.404427 2.156643 4.286930 3.865671 2.366564 9 H 4.103270 3.474338 5.197940 3.864464 4.286930 10 H 2.803963 2.792979 3.864464 2.213399 3.865671 11 C 2.986205 3.426918 3.481712 2.683258 4.168862 12 C 3.592668 3.696909 4.361033 3.183652 4.529976 13 H 3.177757 3.976612 3.483307 2.646070 4.767024 14 H 2.848338 3.145814 3.144308 2.953098 3.628161 15 H 4.202118 4.411090 5.019959 3.544596 5.355032 16 H 3.958931 3.679758 4.791037 3.779363 4.372155 6 7 8 9 10 6 C 0.000000 7 C 1.335735 0.000000 8 H 1.105247 2.114974 0.000000 9 H 2.130343 1.097713 2.465059 0.000000 10 H 2.143164 1.098097 3.115328 1.851747 0.000000 11 C 3.696848 3.592742 4.529871 4.361132 3.183818 12 C 3.427058 2.986263 4.169096 3.481826 2.683140 13 H 4.411053 4.202382 5.354939 5.020326 3.545018 14 H 3.679508 3.958806 4.371756 4.790842 3.779446 15 H 3.976913 3.178057 4.767499 3.483820 2.646038 16 H 3.145941 2.848097 3.628429 3.143981 2.952656 11 12 13 14 15 11 C 0.000000 12 C 1.326742 0.000000 13 H 1.098295 2.131063 0.000000 14 H 1.098402 2.131168 1.848273 0.000000 15 H 2.131062 1.098295 2.513807 3.120215 0.000000 16 H 2.131168 1.098403 3.120216 2.513969 1.848273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201610 2.4615728 1.7544914 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 134.7542800621 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000443 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) = 0.785295064343E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-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 0.000382070 0.000032314 -0.000343732 2 6 0.001041872 -0.000040955 0.000315545 3 1 0.000040928 0.000002824 -0.000018013 4 1 0.000004700 -0.000017588 -0.000125695 5 1 0.000118484 0.000013564 0.000111528 6 6 0.001041884 0.000040348 0.000315564 7 6 0.000381924 -0.000032602 -0.000343835 8 1 0.000118471 -0.000013633 0.000111553 9 1 0.000040914 -0.000002853 -0.000018019 10 1 0.000004707 0.000017577 -0.000125729 11 6 -0.001358232 -0.000041773 0.000050988 12 6 -0.001358076 0.000042632 0.000051138 13 1 -0.000166913 0.000023083 -0.000083195 14 1 -0.000062915 0.000023798 0.000092526 15 1 -0.000166907 -0.000022944 -0.000083171 16 1 -0.000062912 -0.000023793 0.000092549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358232 RMS 0.000376058 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028416575 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 7.23335 # 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 0.699629 -1.504028 0.576766 2 6 0 1.427325 -0.725061 -0.228054 3 1 0 0.749251 -2.599346 0.523891 4 1 0 0.006542 -1.106994 1.330348 5 1 0 2.101819 -1.183892 -0.973806 6 6 0 1.427817 0.724128 -0.228130 7 6 0 0.700635 1.503674 0.576594 8 1 0 2.102634 1.182423 -0.973920 9 1 0 0.751002 2.598952 0.523604 10 1 0 0.007266 1.107191 1.330207 11 6 0 -2.027923 -0.662732 -0.362160 12 6 0 -2.027621 0.663953 -0.361871 13 1 0 -2.500206 -1.256315 0.432142 14 1 0 -1.549480 -1.256290 -1.152965 15 1 0 -2.499638 1.257404 0.432689 16 1 0 -1.548906 1.257639 -1.152415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335689 0.000000 3 H 1.097716 2.130293 0.000000 4 H 1.098131 2.143155 1.851784 0.000000 5 H 2.114923 1.105267 2.464963 3.115321 0.000000 6 C 2.478466 1.449189 3.474401 2.793186 2.156583 7 C 3.007701 2.478466 4.103646 2.804550 3.404419 8 H 3.404419 2.156583 4.286824 3.865836 2.366315 9 H 4.103646 3.474401 5.198298 3.865113 4.286824 10 H 2.804550 2.793186 3.865113 2.214185 3.865836 11 C 3.004812 3.458411 3.499751 2.683468 4.207194 12 C 3.608195 3.726113 4.375467 3.183973 4.565224 13 H 3.212665 4.017908 3.517260 2.666994 4.812542 14 H 2.848127 3.162124 3.146396 2.934338 3.656408 15 H 4.228660 4.448346 5.043621 3.560493 5.395513 16 H 3.958886 3.693710 4.792480 3.764973 4.395539 6 7 8 9 10 6 C 0.000000 7 C 1.335689 0.000000 8 H 1.105267 2.114923 0.000000 9 H 2.130293 1.097716 2.464963 0.000000 10 H 2.143156 1.098131 3.115322 1.851784 0.000000 11 C 3.726054 3.608268 4.565123 4.375566 3.184136 12 C 3.458549 3.004868 4.207425 3.499862 2.683347 13 H 4.448311 4.228922 5.395423 5.043986 3.560911 14 H 3.693463 3.958761 4.395146 4.792284 3.765055 15 H 4.018204 3.212959 4.813011 3.517766 2.666958 16 H 3.162248 2.847883 3.656673 3.146066 2.933890 11 12 13 14 15 11 C 0.000000 12 C 1.326685 0.000000 13 H 1.098321 2.131014 0.000000 14 H 1.098449 2.131146 1.848363 0.000000 15 H 2.131014 1.098321 2.513719 3.120217 0.000000 16 H 2.131146 1.098450 3.120218 2.513929 1.848363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313778 2.4262211 1.7342813 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 134.5597394447 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.783231626159E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.000346781 0.000038920 -0.000361532 2 6 0.000999971 -0.000045119 0.000314522 3 1 0.000036584 0.000003056 -0.000019786 4 1 0.000005808 -0.000017723 -0.000128691 5 1 0.000111466 0.000014293 0.000113898 6 6 0.000999958 0.000044539 0.000314527 7 6 0.000346628 -0.000039192 -0.000361624 8 1 0.000111447 -0.000014353 0.000113914 9 1 0.000036566 -0.000003082 -0.000019793 10 1 0.000005816 0.000017707 -0.000128713 11 6 -0.001283495 -0.000052807 0.000069328 12 6 -0.001283304 0.000053624 0.000069466 13 1 -0.000158724 0.000029472 -0.000098453 14 1 -0.000058393 0.000030177 0.000110673 15 1 -0.000158719 -0.000029323 -0.000098430 16 1 -0.000058391 -0.000030188 0.000110694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283495 RMS 0.000359668 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 = 0.034674469 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 7.48281 # 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 0.703993 -1.504202 0.571928 2 6 0 1.441118 -0.725076 -0.224041 3 1 0 0.755155 -2.599508 0.520213 4 1 0 0.000723 -1.107353 1.316167 5 1 0 2.125168 -1.183786 -0.961142 6 6 0 1.441610 0.724135 -0.224117 7 6 0 0.704998 1.503845 0.571755 8 1 0 2.125982 1.182303 -0.961255 9 1 0 0.756903 2.599111 0.519924 10 1 0 0.001445 1.107552 1.316024 11 6 0 -2.045156 -0.662701 -0.361091 12 6 0 -2.044852 0.663934 -0.360800 13 1 0 -2.531595 -1.256271 0.424674 14 1 0 -1.552536 -1.256262 -1.143221 15 1 0 -2.531022 1.257381 0.425224 16 1 0 -1.551958 1.257613 -1.142668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 H 1.097719 2.130248 0.000000 4 H 1.098167 2.143156 1.851820 0.000000 5 H 2.114877 1.105285 2.464876 3.115324 0.000000 6 C 2.478559 1.449211 3.474457 2.793382 2.156529 7 C 3.008048 2.478559 4.103984 2.805086 3.404411 8 H 3.404411 2.156529 4.286725 3.865993 2.366089 9 H 4.103984 3.474457 5.198619 3.865706 4.286725 10 H 2.805087 2.793382 3.865706 2.214905 3.865994 11 C 3.022659 3.489525 3.517052 2.682635 4.245373 12 C 3.623113 3.755002 4.389337 3.183403 4.600385 13 H 3.248412 4.060228 3.551920 2.688785 4.859133 14 H 2.845195 3.176322 3.145911 2.912624 3.682922 15 H 4.255959 4.486600 5.067896 3.577077 5.437040 16 H 3.956864 3.705865 4.792215 3.748300 4.417537 6 7 8 9 10 6 C 0.000000 7 C 1.335649 0.000000 8 H 1.105285 2.114877 0.000000 9 H 2.130248 1.097719 2.464876 0.000000 10 H 2.143156 1.098168 3.115325 1.851821 0.000000 11 C 3.754945 3.623185 4.600286 4.389434 3.183564 12 C 3.489660 3.022712 4.245600 3.517160 2.682511 13 H 4.486568 4.256220 5.436954 5.068259 3.577492 14 H 3.705622 3.956741 4.417150 4.792020 3.748381 15 H 4.060517 3.248699 4.859594 3.552415 2.688747 16 H 3.176441 2.844947 3.683181 3.145578 2.912171 11 12 13 14 15 11 C 0.000000 12 C 1.326634 0.000000 13 H 1.098351 2.130979 0.000000 14 H 1.098506 2.131129 1.848472 0.000000 15 H 2.130979 1.098351 2.513652 3.120233 0.000000 16 H 2.131129 1.098507 3.120234 2.513875 1.848473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434479 2.3923498 1.7146604 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 134.3741116732 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.781241377934E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000315511 0.000045002 -0.000377772 2 6 0.000959215 -0.000049048 0.000313195 3 1 0.000032697 0.000003268 -0.000021412 4 1 0.000007179 -0.000017801 -0.000131152 5 1 0.000104523 0.000014960 0.000115904 6 6 0.000959178 0.000048494 0.000313183 7 6 0.000315353 -0.000045260 -0.000377848 8 1 0.000104502 -0.000015011 0.000115908 9 1 0.000032676 -0.000003291 -0.000021420 10 1 0.000007186 0.000017778 -0.000131159 11 6 -0.001213827 -0.000066798 0.000086307 12 6 -0.001213603 0.000067575 0.000086431 13 1 -0.000149010 0.000037569 -0.000117492 14 1 -0.000056286 0.000038289 0.000132389 15 1 -0.000149008 -0.000037409 -0.000117470 16 1 -0.000056286 -0.000038318 0.000132407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213827 RMS 0.000344791 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 = 0.042634052 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 7.73227 # 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 0.708043 -1.504359 0.566750 2 6 0 1.454840 -0.725091 -0.219949 3 1 0 0.760626 -2.599653 0.516161 4 1 0 -0.005429 -1.107678 1.301363 5 1 0 2.148556 -1.183689 -0.948055 6 6 0 1.455330 0.724142 -0.220026 7 6 0 0.709046 1.503999 0.566576 8 1 0 2.149368 1.182193 -0.948168 9 1 0 0.762370 2.599251 0.515871 10 1 0 -0.004707 1.107879 1.301219 11 6 0 -2.062005 -0.662673 -0.359756 12 6 0 -2.061699 0.663917 -0.359464 13 1 0 -2.564207 -1.256237 0.416085 14 1 0 -1.553608 -1.256227 -1.131828 15 1 0 -2.563629 1.257370 0.416638 16 1 0 -1.553024 1.257577 -1.131271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 H 1.097722 2.130205 0.000000 4 H 1.098205 2.143163 1.851856 0.000000 5 H 2.114838 1.105302 2.464798 3.115334 0.000000 6 C 2.478643 1.449232 3.474506 2.793565 2.156480 7 C 3.008358 2.478643 4.104285 2.805573 3.404403 8 H 3.404403 2.156480 4.286634 3.866142 2.365883 9 H 4.104285 3.474506 5.198904 3.866244 4.286634 10 H 2.805574 2.793566 3.866244 2.215557 3.866143 11 C 3.039739 3.520176 3.533606 2.680830 4.283267 12 C 3.637412 3.783498 4.402627 3.182003 4.635336 13 H 3.285100 4.103583 3.587380 2.711665 4.906758 14 H 2.839330 3.188163 3.142664 2.887791 3.707431 15 H 4.284100 4.525868 5.092858 3.594520 5.479584 16 H 3.952719 3.716009 4.790118 3.729235 4.437910 6 7 8 9 10 6 C 0.000000 7 C 1.335612 0.000000 8 H 1.105302 2.114838 0.000000 9 H 2.130205 1.097722 2.464798 0.000000 10 H 2.143164 1.098205 3.115335 1.851856 0.000000 11 C 3.783441 3.637483 4.635238 4.402723 3.182164 12 C 3.520308 3.039789 4.283489 3.533709 2.680706 13 H 4.525838 4.284359 5.479500 5.093217 3.594933 14 H 3.715770 3.952597 4.437528 4.789925 3.729317 15 H 4.103865 3.285378 4.907208 3.587863 2.711625 16 H 3.188278 2.839080 3.707684 3.142327 2.887335 11 12 13 14 15 11 C 0.000000 12 C 1.326590 0.000000 13 H 1.098387 2.130958 0.000000 14 H 1.098576 2.131116 1.848606 0.000000 15 H 2.130958 1.098387 2.513607 3.120266 0.000000 16 H 2.131117 1.098576 3.120267 2.513804 1.848607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563691 2.3599558 1.6956472 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 134.1977397338 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.779315442777E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000288198 0.000050420 -0.000392180 2 6 0.000919597 -0.000052592 0.000311357 3 1 0.000029237 0.000003445 -0.000022905 4 1 0.000008722 -0.000017762 -0.000132838 5 1 0.000097738 0.000015521 0.000117377 6 6 0.000919535 0.000052062 0.000311326 7 6 0.000288047 -0.000050663 -0.000392232 8 1 0.000097715 -0.000015562 0.000117368 9 1 0.000029213 -0.000003465 -0.000022915 10 1 0.000008728 0.000017733 -0.000132828 11 6 -0.001149106 -0.000084270 0.000101854 12 6 -0.001148861 0.000085009 0.000101957 13 1 -0.000137020 0.000047677 -0.000140750 14 1 -0.000057356 0.000048434 0.000158065 15 1 -0.000137024 -0.000047504 -0.000140732 16 1 -0.000057362 -0.000048481 0.000158075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149106 RMS 0.000331464 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 = 0.052610015 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 7.98172 # 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 0.711801 -1.504498 0.561262 2 6 0 1.468436 -0.725104 -0.215798 3 1 0 0.765682 -2.599781 0.511757 4 1 0 -0.011818 -1.107970 1.286024 5 1 0 2.171861 -1.183603 -0.934614 6 6 0 1.468924 0.724147 -0.215875 7 6 0 0.712802 1.504134 0.561088 8 1 0 2.172670 1.182095 -0.934730 9 1 0 0.767422 2.599375 0.511465 10 1 0 -0.011095 1.108172 1.285882 11 6 0 -2.078444 -0.662649 -0.358168 12 6 0 -2.078135 0.663903 -0.357875 13 1 0 -2.598087 -1.256214 0.406161 14 1 0 -1.552590 -1.256183 -1.118594 15 1 0 -2.597503 1.257372 0.406716 16 1 0 -1.552002 1.257529 -1.118036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335579 0.000000 3 H 1.097724 2.130166 0.000000 4 H 1.098243 2.143177 1.851890 0.000000 5 H 2.114803 1.105317 2.464728 3.115350 0.000000 6 C 2.478717 1.449252 3.474550 2.793735 2.156436 7 C 3.008632 2.478717 4.104552 2.806010 3.404395 8 H 3.404395 2.156436 4.286551 3.866281 2.365698 9 H 4.104552 3.474550 5.199156 3.866725 4.286551 10 H 2.806011 2.793736 3.866726 2.216143 3.866282 11 C 3.056064 3.550286 3.549409 2.678176 4.320738 12 C 3.651098 3.811521 4.415336 3.179875 4.669944 13 H 3.322808 4.147953 3.623709 2.735859 4.955335 14 H 2.830378 3.197449 3.136509 2.859744 3.729699 15 H 4.313154 4.566136 5.118562 3.613003 5.523075 16 H 3.946344 3.723965 4.786097 3.707729 4.456447 6 7 8 9 10 6 C 0.000000 7 C 1.335579 0.000000 8 H 1.105317 2.114803 0.000000 9 H 2.130166 1.097724 2.464728 0.000000 10 H 2.143177 1.098244 3.115351 1.851890 0.000000 11 C 3.811466 3.651169 4.669847 4.415430 3.180038 12 C 3.550412 3.056111 4.320952 3.549508 2.678053 13 H 4.566108 4.313410 5.522993 5.118917 3.613414 14 H 3.723729 3.946224 4.456071 4.785904 3.707814 15 H 4.148226 3.323077 4.955774 3.624179 2.735818 16 H 3.197559 2.830125 3.729942 3.136169 2.859287 11 12 13 14 15 11 C 0.000000 12 C 1.326552 0.000000 13 H 1.098429 2.130950 0.000000 14 H 1.098659 2.131108 1.848767 0.000000 15 H 2.130950 1.098429 2.513586 3.120316 0.000000 16 H 2.131108 1.098660 3.120316 2.513712 1.848768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1701188 2.3290221 1.6772551 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 134.0308477390 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.777445282490E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 0.000265088 0.000054959 -0.000404107 2 6 0.000881080 -0.000055535 0.000308675 3 1 0.000026197 0.000003571 -0.000024256 4 1 0.000010347 -0.000017532 -0.000133412 5 1 0.000091207 0.000015912 0.000118074 6 6 0.000880992 0.000055025 0.000308618 7 6 0.000264950 -0.000055187 -0.000404127 8 1 0.000091183 -0.000015943 0.000118046 9 1 0.000026171 -0.000003589 -0.000024268 10 1 0.000010351 0.000017496 -0.000133380 11 6 -0.001089484 -0.000105568 0.000115665 12 6 -0.001089224 0.000106274 0.000115745 13 1 -0.000121946 0.000059998 -0.000168373 14 1 -0.000062470 0.000060805 0.000187734 15 1 -0.000121958 -0.000059817 -0.000168365 16 1 -0.000062483 -0.000060869 0.000187732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089484 RMS 0.000319771 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 = 0.064777730 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 8.23117 # 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 0.715304 -1.504619 0.555510 2 6 0 1.481852 -0.725118 -0.211610 3 1 0 0.770353 -2.599892 0.507032 4 1 0 -0.018314 -1.108227 1.270284 5 1 0 2.194943 -1.183527 -0.920916 6 6 0 1.482339 0.724153 -0.211689 7 6 0 0.716304 1.504252 0.555336 8 1 0 2.195746 1.182006 -0.921035 9 1 0 0.772088 2.599483 0.506739 10 1 0 -0.017588 1.108431 1.270145 11 6 0 -2.094460 -0.662627 -0.356351 12 6 0 -2.094148 0.663891 -0.356057 13 1 0 -2.633230 -1.256203 0.394680 14 1 0 -1.549463 -1.256127 -1.103350 15 1 0 -2.632641 1.257387 0.395236 16 1 0 -1.548870 1.257467 -1.102791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335549 0.000000 3 H 1.097727 2.130131 0.000000 4 H 1.098282 2.143194 1.851922 0.000000 5 H 2.114773 1.105329 2.464667 3.115370 0.000000 6 C 2.478782 1.449271 3.474588 2.793889 2.156398 7 C 3.008871 2.478782 4.104785 2.806396 3.404387 8 H 3.404387 2.156398 4.286476 3.866408 2.365534 9 H 4.104785 3.474588 5.199376 3.867150 4.286477 10 H 2.806397 2.793890 3.867150 2.216658 3.866408 11 C 3.071679 3.579785 3.564489 2.674861 4.357642 12 C 3.664207 3.839009 4.427479 3.177180 4.704075 13 H 3.361585 4.193273 3.660942 2.761587 5.004731 14 H 2.818285 3.204066 3.127392 2.828502 3.749550 15 H 4.343167 4.607346 5.145043 3.632704 5.567395 16 H 3.937710 3.729627 4.780119 3.683828 4.472993 6 7 8 9 10 6 C 0.000000 7 C 1.335549 0.000000 8 H 1.105329 2.114773 0.000000 9 H 2.130131 1.097727 2.464667 0.000000 10 H 2.143195 1.098282 3.115371 1.851922 0.000000 11 C 3.838955 3.664277 4.703978 4.427570 3.177346 12 C 3.579907 3.071723 4.357848 3.564582 2.674743 13 H 4.607320 4.343420 5.567314 5.145392 3.633113 14 H 3.729395 3.937592 4.472619 4.779928 3.683918 15 H 4.193537 3.361845 5.005155 3.661398 2.761549 16 H 3.204171 2.818031 3.749784 3.127049 2.828049 11 12 13 14 15 11 C 0.000000 12 C 1.326518 0.000000 13 H 1.098478 2.130956 0.000000 14 H 1.098759 2.131102 1.848957 0.000000 15 H 2.130956 1.098478 2.513590 3.120382 0.000000 16 H 2.131103 1.098759 3.120383 2.513593 1.848958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1846431 2.2995016 1.6594854 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 133.8734019839 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.775623107016E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 0.000246691 0.000058338 -0.000412496 2 6 0.000843597 -0.000057605 0.000304680 3 1 0.000023610 0.000003628 -0.000025420 4 1 0.000011959 -0.000017028 -0.000132455 5 1 0.000085041 0.000016063 0.000117678 6 6 0.000843485 0.000057109 0.000304595 7 6 0.000246573 -0.000058547 -0.000412477 8 1 0.000085019 -0.000016082 0.000117628 9 1 0.000023584 -0.000003643 -0.000025433 10 1 0.000011959 0.000016983 -0.000132395 11 6 -0.001035366 -0.000130677 0.000127191 12 6 -0.001035106 0.000131343 0.000127245 13 1 -0.000103017 0.000074547 -0.000199969 14 1 -0.000072484 0.000075375 0.000220809 15 1 -0.000103040 -0.000074352 -0.000199973 16 1 -0.000072506 -0.000075451 0.000220792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035366 RMS 0.000309803 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079635469 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 8.48063 # 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 0.718611 -1.504723 0.549560 2 6 0 1.495040 -0.725131 -0.207415 3 1 0 0.774683 -2.599988 0.502034 4 1 0 -0.024748 -1.108448 1.254321 5 1 0 2.217652 -1.183461 -0.907087 6 6 0 1.495524 0.724158 -0.207495 7 6 0 0.719610 1.504353 0.549387 8 1 0 2.218447 1.181929 -0.907212 9 1 0 0.776413 2.599575 0.501739 10 1 0 -0.024017 1.108653 1.254189 11 6 0 -2.110065 -0.662606 -0.354344 12 6 0 -2.109751 0.663881 -0.354050 13 1 0 -2.669564 -1.256203 0.381438 14 1 0 -1.544330 -1.256056 -1.085974 15 1 0 -2.668970 1.257416 0.381994 16 1 0 -1.543732 1.257387 -1.085416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 H 1.097729 2.130099 0.000000 4 H 1.098319 2.143213 1.851950 0.000000 5 H 2.114746 1.105339 2.464615 3.115392 0.000000 6 C 2.478839 1.449289 3.474622 2.794026 2.156365 7 C 3.009077 2.478839 4.104984 2.806729 3.404378 8 H 3.404378 2.156365 4.286411 3.866519 2.365390 9 H 4.104984 3.474622 5.199564 3.867515 4.286412 10 H 2.806730 2.794027 3.867516 2.217100 3.866520 11 C 3.086683 3.608640 3.578911 2.671166 4.393853 12 C 3.676818 3.865925 4.439108 3.174153 4.737609 13 H 3.401435 4.239424 3.699073 2.789052 5.054747 14 H 2.803160 3.208039 3.115404 2.794262 3.766931 15 H 4.374151 4.649395 5.172304 3.653789 5.612368 16 H 3.926907 3.733015 4.772252 3.657712 4.487488 6 7 8 9 10 6 C 0.000000 7 C 1.335522 0.000000 8 H 1.105339 2.114746 0.000000 9 H 2.130099 1.097729 2.464615 0.000000 10 H 2.143213 1.098320 3.115392 1.851950 0.000000 11 C 3.865871 3.676888 4.737509 4.439196 3.174324 12 C 3.608756 3.086726 4.394048 3.578998 2.671056 13 H 4.649370 4.374400 5.612286 5.172645 3.654197 14 H 3.732785 3.926791 4.487116 4.772062 3.657808 15 H 4.239679 3.401686 5.055155 3.699513 2.789019 16 H 3.208139 2.802907 3.767153 3.115061 2.793816 11 12 13 14 15 11 C 0.000000 12 C 1.326488 0.000000 13 H 1.098531 2.130975 0.000000 14 H 1.098873 2.131097 1.849176 0.000000 15 H 2.130975 1.098531 2.513619 3.120463 0.000000 16 H 2.131097 1.098873 3.120464 2.513443 1.849176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1998460 2.2712981 1.6423181 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 133.7249343051 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.773842635111E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-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 0.000233747 0.000060259 -0.000415886 2 6 0.000807042 -0.000058511 0.000298793 3 1 0.000021536 0.000003600 -0.000026315 4 1 0.000013494 -0.000016176 -0.000129512 5 1 0.000079344 0.000015897 0.000115841 6 6 0.000806905 0.000058026 0.000298672 7 6 0.000233661 -0.000060450 -0.000415812 8 1 0.000079325 -0.000015905 0.000115766 9 1 0.000021510 -0.000003612 -0.000026330 10 1 0.000013488 0.000016122 -0.000129424 11 6 -0.000987385 -0.000158916 0.000135631 12 6 -0.000987139 0.000159549 0.000135653 13 1 -0.000079748 0.000090965 -0.000234261 14 1 -0.000087982 0.000091715 0.000255752 15 1 -0.000079782 -0.000090765 -0.000234282 16 1 -0.000088015 -0.000091798 0.000255712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987385 RMS 0.000301584 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 = 0.000000214 at pt 45 Maximum DWI gradient std dev = 0.097749869 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 8.73008 # 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 0.721809 -1.504810 0.543500 2 6 0 1.507964 -0.725144 -0.203245 3 1 0 0.778746 -2.600069 0.496827 4 1 0 -0.030910 -1.108630 1.238366 5 1 0 2.239836 -1.183406 -0.893281 6 6 0 1.508446 0.724164 -0.203327 7 6 0 0.722807 1.504437 0.543329 8 1 0 2.240622 1.181862 -0.893414 9 1 0 0.780471 2.599653 0.496530 10 1 0 -0.030172 1.108836 1.238243 11 6 0 -2.125312 -0.662588 -0.352203 12 6 0 -2.124996 0.663872 -0.351910 13 1 0 -2.706938 -1.256215 0.366275 14 1 0 -1.537456 -1.255969 -1.066434 15 1 0 -2.706340 1.257460 0.366829 16 1 0 -1.536855 1.257289 -1.065878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 H 1.097730 2.130072 0.000000 4 H 1.098354 2.143231 1.851975 0.000000 5 H 2.114721 1.105346 2.464572 3.115413 0.000000 6 C 2.478886 1.449308 3.474651 2.794142 2.156337 7 C 3.009247 2.478886 4.105151 2.807007 3.404368 8 H 3.404368 2.156337 4.286356 3.866613 2.365268 9 H 4.105151 3.474651 5.199722 3.867818 4.286356 10 H 2.807007 2.794142 3.867819 2.217466 3.866614 11 C 3.101245 3.636866 3.592804 2.667468 4.429281 12 C 3.689070 3.892283 4.450324 3.171110 4.770459 13 H 3.442313 4.286233 3.738046 2.818413 5.105131 14 H 2.785334 3.209587 3.100835 2.757443 3.781955 15 H 4.406081 4.692127 5.200313 3.676395 5.657770 16 H 3.914186 3.734313 4.762695 3.629736 4.500019 6 7 8 9 10 6 C 0.000000 7 C 1.335496 0.000000 8 H 1.105346 2.114721 0.000000 9 H 2.130072 1.097730 2.464572 0.000000 10 H 2.143231 1.098355 3.115413 1.851975 0.000000 11 C 3.892228 3.689141 4.770354 4.450408 3.171289 12 C 3.636978 3.101287 4.429464 3.592886 2.667371 13 H 4.692101 4.406326 5.657684 5.200645 3.676803 14 H 3.734085 3.914073 4.499647 4.762505 3.629841 15 H 4.286478 3.442557 5.105522 3.738469 2.818391 16 H 3.209684 2.785086 3.782163 3.100493 2.757011 11 12 13 14 15 11 C 0.000000 12 C 1.326460 0.000000 13 H 1.098587 2.131005 0.000000 14 H 1.099000 2.131089 1.849417 0.000000 15 H 2.131005 1.098587 2.513675 3.120554 0.000000 16 H 2.131089 1.099001 3.120554 2.513258 1.849418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155806 2.2442463 1.6257012 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 133.5843547431 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.772100148606E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.000227120 0.000060476 -0.000412507 2 6 0.000771268 -0.000057994 0.000290384 3 1 0.000020054 0.000003478 -0.000026816 4 1 0.000014929 -0.000014929 -0.000124198 5 1 0.000074179 0.000015361 0.000112239 6 6 0.000771103 0.000057516 0.000290217 7 6 0.000227076 -0.000060647 -0.000412367 8 1 0.000074165 -0.000015357 0.000112134 9 1 0.000020026 -0.000003488 -0.000026833 10 1 0.000014919 0.000014866 -0.000124075 11 6 -0.000946315 -0.000188720 0.000139978 12 6 -0.000946102 0.000189324 0.000139963 13 1 -0.000052220 0.000108395 -0.000268874 14 1 -0.000108949 0.000108867 0.000289873 15 1 -0.000052264 -0.000108200 -0.000268920 16 1 -0.000108988 -0.000108947 0.000289803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946315 RMS 0.000294967 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 = 0.000000274 at pt 47 Maximum DWI gradient std dev = 0.119052944 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 8.97954 # 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 0.725013 -1.504880 0.537438 2 6 0 1.520610 -0.725156 -0.199135 3 1 0 0.782646 -2.600134 0.491497 4 1 0 -0.036557 -1.108772 1.222685 5 1 0 2.261363 -1.183361 -0.879673 6 6 0 1.521087 0.724170 -0.199219 7 6 0 0.726012 1.504504 0.537270 8 1 0 2.262135 1.181806 -0.879819 9 1 0 0.784364 2.599714 0.491198 10 1 0 -0.035808 1.108979 1.222575 11 6 0 -2.140301 -0.662570 -0.350003 12 6 0 -2.139983 0.663865 -0.349712 13 1 0 -2.745120 -1.256238 0.349112 14 1 0 -1.529293 -1.255864 -1.044820 15 1 0 -2.744518 1.257516 0.349663 16 1 0 -1.528690 1.257170 -1.044270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 H 1.097732 2.130048 0.000000 4 H 1.098386 2.143245 1.851996 0.000000 5 H 2.114698 1.105350 2.464540 3.115430 0.000000 6 C 2.478923 1.449326 3.474677 2.794234 2.156315 7 C 3.009383 2.478923 4.105284 2.807226 3.404356 8 H 3.404356 2.156315 4.286311 3.866685 2.365167 9 H 4.105284 3.474677 5.199849 3.868056 4.286312 10 H 2.807226 2.794235 3.868056 2.217751 3.866686 11 C 3.115615 3.664552 3.606368 2.664241 4.463901 12 C 3.701174 3.918162 4.461287 3.168450 4.802597 13 H 3.484123 4.333483 3.777759 2.849770 5.155588 14 H 2.765402 3.209166 3.084217 2.718727 3.794944 15 H 4.438889 4.735344 5.229002 3.700613 5.703331 16 H 3.899987 3.733913 4.751805 3.600448 4.510852 6 7 8 9 10 6 C 0.000000 7 C 1.335471 0.000000 8 H 1.105349 2.114698 0.000000 9 H 2.130048 1.097732 2.464540 0.000000 10 H 2.143245 1.098386 3.115430 1.851996 0.000000 11 C 3.918105 3.701244 4.802485 4.461366 3.168639 12 C 3.664658 3.115660 4.464069 3.606445 2.664163 13 H 4.735315 4.439128 5.703238 5.229323 3.701021 14 H 3.733684 3.899877 4.510475 4.751616 3.600564 15 H 4.333719 3.484362 5.155960 3.778166 2.849763 16 H 3.209259 2.765162 3.795139 3.083878 2.718316 11 12 13 14 15 11 C 0.000000 12 C 1.326435 0.000000 13 H 1.098640 2.131042 0.000000 14 H 1.099136 2.131074 1.849671 0.000000 15 H 2.131042 1.098640 2.513754 3.120646 0.000000 16 H 2.131075 1.099136 3.120647 2.513035 1.849671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2316459 2.2180992 1.6095433 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 133.4498030818 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.770395572744E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000227554 0.000058873 -0.000400558 2 6 0.000736100 -0.000055900 0.000278860 3 1 0.000019242 0.000003267 -0.000026769 4 1 0.000016302 -0.000013296 -0.000116309 5 1 0.000069553 0.000014429 0.000106648 6 6 0.000735917 0.000055421 0.000278651 7 6 0.000227550 -0.000059025 -0.000400349 8 1 0.000069546 -0.000014413 0.000106510 9 1 0.000019218 -0.000003276 -0.000026786 10 1 0.000016283 0.000013225 -0.000116150 11 6 -0.000912872 -0.000217539 0.000139147 12 6 -0.000912708 0.000218118 0.000139093 13 1 -0.000021429 0.000125419 -0.000300322 14 1 -0.000134366 0.000125286 0.000319417 15 1 -0.000021481 -0.000125237 -0.000300398 16 1 -0.000134410 -0.000125353 0.000319315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912872 RMS 0.000289519 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 = 0.000000358 at pt 15 Maximum DWI gradient std dev = 0.138557301 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 9.22901 # 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 0.728368 -1.504931 0.531500 2 6 0 1.532989 -0.725169 -0.195117 3 1 0 0.786519 -2.600184 0.486151 4 1 0 -0.041427 -1.108872 1.207567 5 1 0 2.282124 -1.183326 -0.866451 6 6 0 1.533462 0.724176 -0.195205 7 6 0 0.729367 1.504552 0.531336 8 1 0 2.282880 1.181762 -0.866612 9 1 0 0.788231 2.599761 0.485850 10 1 0 -0.040665 1.109078 1.207475 11 6 0 -2.155184 -0.662554 -0.347835 12 6 0 -2.154866 0.663858 -0.347547 13 1 0 -2.783801 -1.256270 0.329991 14 1 0 -1.520475 -1.255745 -1.021382 15 1 0 -2.783198 1.257582 0.330536 16 1 0 -1.519872 1.257035 -1.020839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 H 1.097732 2.130029 0.000000 4 H 1.098414 2.143253 1.852012 0.000000 5 H 2.114676 1.105350 2.464518 3.115442 0.000000 6 C 2.478951 1.449345 3.474699 2.794299 2.156300 7 C 3.009483 2.478951 4.105382 2.807382 3.404342 8 H 3.404342 2.156300 4.286277 3.866733 2.365088 9 H 4.105382 3.474700 5.199945 3.868225 4.286278 10 H 2.807382 2.794299 3.868224 2.217950 3.866733 11 C 3.130128 3.691864 3.619884 2.662037 4.497762 12 C 3.713409 3.943717 4.472221 3.166634 4.834069 13 H 3.526722 4.380923 3.818073 2.883137 5.205803 14 H 2.744236 3.207470 3.066333 2.679061 3.806443 15 H 4.472467 4.778816 5.258275 3.726472 5.748764 16 H 3.884945 3.732414 4.740106 3.570589 4.520439 6 7 8 9 10 6 C 0.000000 7 C 1.335446 0.000000 8 H 1.105350 2.114675 0.000000 9 H 2.130029 1.097732 2.464518 0.000000 10 H 2.143253 1.098414 3.115442 1.852011 0.000000 11 C 3.943656 3.713478 4.833947 4.472294 3.166837 12 C 3.691965 3.130176 4.497915 3.619957 2.661984 13 H 4.778782 4.472698 5.748662 5.258581 3.726881 14 H 3.732182 3.884837 4.520056 4.739915 3.570718 15 H 4.381150 3.526958 5.206156 3.818465 2.883152 16 H 3.207563 2.744010 3.806623 3.066001 2.678680 11 12 13 14 15 11 C 0.000000 12 C 1.326411 0.000000 13 H 1.098684 2.131081 0.000000 14 H 1.099271 2.131051 1.849920 0.000000 15 H 2.131081 1.098684 2.513852 3.120731 0.000000 16 H 2.131051 1.099272 3.120731 2.512780 1.849920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477886 2.1925303 1.5937136 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 133.3186161804 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.768733040229E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-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 0.000235246 0.000055511 -0.000378703 2 6 0.000701406 -0.000052206 0.000263833 3 1 0.000019164 0.000002985 -0.000026011 4 1 0.000017675 -0.000011355 -0.000105951 5 1 0.000065417 0.000013124 0.000099028 6 6 0.000701202 0.000051729 0.000263580 7 6 0.000235285 -0.000055649 -0.000378423 8 1 0.000065418 -0.000013099 0.000098863 9 1 0.000019141 -0.000002994 -0.000026028 10 1 0.000017649 0.000011280 -0.000105765 11 6 -0.000887355 -0.000242036 0.000132242 12 6 -0.000887254 0.000242597 0.000132148 13 1 0.000010489 0.000140135 -0.000324427 14 1 -0.000161937 0.000138988 0.000340141 15 1 0.000010434 -0.000139977 -0.000324536 16 1 -0.000161979 -0.000139032 0.000340007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887355 RMS 0.000284494 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 = 0.158421415 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 9.47848 # 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 0.732034 -1.504964 0.525822 2 6 0 1.545136 -0.725182 -0.191226 3 1 0 0.790533 -2.600216 0.480920 4 1 0 -0.045261 -1.108925 1.193301 5 1 0 2.302047 -1.183303 -0.853801 6 6 0 1.545604 0.724182 -0.191318 7 6 0 0.733036 1.504581 0.525662 8 1 0 2.302786 1.181729 -0.853981 9 1 0 0.792239 2.599790 0.480617 10 1 0 -0.044483 1.109130 1.193230 11 6 0 -2.170155 -0.662537 -0.345802 12 6 0 -2.169837 0.663850 -0.345519 13 1 0 -2.822622 -1.256305 0.309101 14 1 0 -1.511766 -1.255615 -0.996536 15 1 0 -2.822019 1.257652 0.309637 16 1 0 -1.511164 1.256890 -0.996002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335421 0.000000 3 H 1.097732 2.130014 0.000000 4 H 1.098437 2.143253 1.852023 0.000000 5 H 2.114655 1.105349 2.464508 3.115448 0.000000 6 C 2.478967 1.449364 3.474718 2.794334 2.156290 7 C 3.009545 2.478967 4.105444 2.807472 3.404326 8 H 3.404326 2.156290 4.286255 3.866754 2.365032 9 H 4.105444 3.474718 5.200006 3.868319 4.286255 10 H 2.807472 2.794334 3.868318 2.218055 3.866754 11 C 3.145173 3.719032 3.633696 2.661442 4.530988 12 C 3.726103 3.969161 4.483405 3.166153 4.864984 13 H 3.569927 4.428287 3.858822 2.918435 5.255464 14 H 2.722937 3.205391 3.048181 2.639610 3.817168 15 H 4.506670 4.822295 5.288007 3.753923 5.793781 16 H 3.869848 3.730582 4.728253 3.541045 4.529387 6 7 8 9 10 6 C 0.000000 7 C 1.335421 0.000000 8 H 1.105348 2.114654 0.000000 9 H 2.130014 1.097732 2.464508 0.000000 10 H 2.143253 1.098437 3.115447 1.852022 0.000000 11 C 3.969096 3.726173 4.864850 4.483472 3.166371 12 C 3.719129 3.145227 4.531125 3.633766 2.661419 13 H 4.822255 4.506894 5.793667 5.288298 3.754334 14 H 3.730346 3.869742 4.528993 4.728061 3.541188 15 H 4.428507 3.570162 5.255796 3.859200 2.918476 16 H 3.205484 2.722728 3.817334 3.047860 2.639266 11 12 13 14 15 11 C 0.000000 12 C 1.326387 0.000000 13 H 1.098713 2.131115 0.000000 14 H 1.099397 2.131015 1.850144 0.000000 15 H 2.131115 1.098713 2.513958 3.120795 0.000000 16 H 2.131015 1.099397 3.120795 2.512504 1.850144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2637132 2.1671634 1.5780541 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 133.1875037237 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.767120264247E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 0.000249375 0.000050639 -0.000346736 2 6 0.000667124 -0.000047062 0.000245281 3 1 0.000019796 0.000002660 -0.000024436 4 1 0.000019081 -0.000009253 -0.000093618 5 1 0.000061703 0.000011517 0.000089594 6 6 0.000666909 0.000046589 0.000244993 7 6 0.000249444 -0.000050770 -0.000346397 8 1 0.000061711 -0.000011487 0.000089409 9 1 0.000019775 -0.000002669 -0.000024453 10 1 0.000019051 0.000009175 -0.000093414 11 6 -0.000869143 -0.000258733 0.000118944 12 6 -0.000869106 0.000259282 0.000118819 13 1 0.000040339 0.000150488 -0.000337275 14 1 -0.000188157 0.000147965 0.000348433 15 1 0.000040288 -0.000150364 -0.000337416 16 1 -0.000188191 -0.000147977 0.000348274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869143 RMS 0.000278951 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175651452 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 9.72794 # 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 0.736174 -1.504976 0.520539 2 6 0 1.557096 -0.725195 -0.187494 3 1 0 0.794864 -2.600231 0.475949 4 1 0 -0.047833 -1.108930 1.180148 5 1 0 2.321091 -1.183292 -0.841900 6 6 0 1.557560 0.724188 -0.187591 7 6 0 0.737177 1.504589 0.520386 8 1 0 2.321810 1.181709 -0.842101 9 1 0 0.796564 2.599800 0.475644 10 1 0 -0.047037 1.109133 1.180100 11 6 0 -2.185416 -0.662519 -0.344009 12 6 0 -2.185099 0.663843 -0.343731 13 1 0 -2.861199 -1.256338 0.286776 14 1 0 -1.503957 -1.255483 -0.970837 15 1 0 -2.860597 1.257721 0.287302 16 1 0 -1.503358 1.256743 -0.970315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 H 1.097732 2.130003 0.000000 4 H 1.098454 2.143244 1.852029 0.000000 5 H 2.114636 1.105345 2.464510 3.115446 0.000000 6 C 2.478971 1.449383 3.474731 2.794337 2.156288 7 C 3.009565 2.478971 4.105465 2.807491 3.404307 8 H 3.404307 2.156288 4.286244 3.866746 2.365000 9 H 4.105466 3.474731 5.200031 3.868334 4.286244 10 H 2.807491 2.794337 3.868333 2.218063 3.866746 11 C 3.161149 3.746308 3.648167 2.663005 4.563737 12 C 3.739595 3.994729 4.495134 3.167466 4.895490 13 H 3.613523 4.475307 3.899824 2.955481 5.304278 14 H 2.702709 3.203885 3.030860 2.601637 3.827901 15 H 4.541328 4.865533 5.318062 3.782837 5.838110 16 H 3.855546 3.729245 4.716964 3.512755 4.538355 6 7 8 9 10 6 C 0.000000 7 C 1.335396 0.000000 8 H 1.105345 2.114635 0.000000 9 H 2.130003 1.097732 2.464510 0.000000 10 H 2.143244 1.098454 3.115446 1.852029 0.000000 11 C 3.994658 3.739664 4.895341 4.495193 3.167700 12 C 3.746400 3.161210 4.563857 3.648235 2.663016 13 H 4.865484 4.541542 5.837981 5.318336 3.783251 14 H 3.729003 3.855441 4.537948 4.716770 3.512913 15 H 4.475522 3.613759 5.304591 3.900190 2.955552 16 H 3.203980 2.702520 3.828052 3.030551 2.601335 11 12 13 14 15 11 C 0.000000 12 C 1.326363 0.000000 13 H 1.098723 2.131138 0.000000 14 H 1.099502 2.130969 1.850323 0.000000 15 H 2.131138 1.098723 2.514060 3.120831 0.000000 16 H 2.130969 1.099503 3.120831 2.512226 1.850324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2791044 2.1416329 1.5624088 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 133.0530042960 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.765566356130E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267742 0.000044674 -0.000306212 2 6 0.000633316 -0.000040786 0.000223707 3 1 0.000021008 0.000002318 -0.000022059 4 1 0.000020461 -0.000007173 -0.000080170 5 1 0.000058358 0.000009720 0.000078850 6 6 0.000633092 0.000040323 0.000223394 7 6 0.000267831 -0.000044808 -0.000305835 8 1 0.000058369 -0.000009687 0.000078653 9 1 0.000020987 -0.000002329 -0.000022076 10 1 0.000020429 0.000007096 -0.000079959 11 6 -0.000856248 -0.000265078 0.000099959 12 6 -0.000856255 0.000265623 0.000099812 13 1 0.000064570 0.000154873 -0.000336625 14 1 -0.000209082 0.000150844 0.000342758 15 1 0.000064528 -0.000154784 -0.000336786 16 1 -0.000209106 -0.000150826 0.000342589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856255 RMS 0.000272060 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 = 0.188474747 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.97738 # 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 0.740913 -1.504965 0.515773 2 6 0 1.568909 -0.725208 -0.183955 3 1 0 0.799671 -2.600224 0.471385 4 1 0 -0.048988 -1.108884 1.168309 5 1 0 2.339233 -1.183292 -0.830897 6 6 0 1.569368 0.724195 -0.184057 7 6 0 0.741920 1.504574 0.515626 8 1 0 2.339932 1.181701 -0.831121 9 1 0 0.801365 2.599789 0.471078 10 1 0 -0.048174 1.109085 1.168287 11 6 0 -2.201130 -0.662502 -0.342546 12 6 0 -2.200815 0.663836 -0.342274 13 1 0 -2.899175 -1.256363 0.263453 14 1 0 -1.497721 -1.255361 -0.944889 15 1 0 -2.898576 1.257782 0.263967 16 1 0 -1.497125 1.256605 -0.944378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 H 1.097731 2.129996 0.000000 4 H 1.098466 2.143226 1.852031 0.000000 5 H 2.114620 1.105339 2.464525 3.115439 0.000000 6 C 2.478962 1.449403 3.474737 2.794306 2.156294 7 C 3.009540 2.478962 4.105443 2.807436 3.404286 8 H 3.404286 2.156294 4.286244 3.866710 2.364994 9 H 4.105443 3.474737 5.200014 3.868267 4.286244 10 H 2.807435 2.794306 3.868266 2.217969 3.866709 11 C 3.178377 3.773895 3.663613 2.667144 4.596151 12 C 3.754159 4.020613 4.507665 3.170924 4.925715 13 H 3.657282 4.521734 3.940896 2.994007 5.351996 14 H 2.684645 3.203796 3.015378 2.566298 3.839324 15 H 4.576250 4.908290 5.348296 3.813016 5.881515 16 H 3.842803 3.729128 4.706888 3.486558 4.547925 6 7 8 9 10 6 C 0.000000 7 C 1.335372 0.000000 8 H 1.105339 2.114620 0.000000 9 H 2.129996 1.097731 2.464525 0.000000 10 H 2.143225 1.098466 3.115439 1.852031 0.000000 11 C 4.020535 3.754227 4.925550 4.507717 3.171176 12 C 3.773983 3.178446 4.596253 3.663679 2.667191 13 H 4.908232 4.576455 5.881368 5.348553 3.813433 14 H 3.728879 3.842699 4.547504 4.706691 3.486732 15 H 4.521942 3.657520 5.352287 3.941249 2.994111 16 H 3.203893 2.684478 3.839459 3.015082 2.566043 11 12 13 14 15 11 C 0.000000 12 C 1.326337 0.000000 13 H 1.098714 2.131144 0.000000 14 H 1.099583 2.130915 1.850449 0.000000 15 H 2.131145 1.098714 2.514145 3.120835 0.000000 16 H 2.130915 1.099583 3.120835 2.511966 1.850450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2936671 2.1156679 1.5466620 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 132.9121986900 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.764078818121E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.000287054 0.000038156 -0.000260544 2 6 0.000600067 -0.000033874 0.000200188 3 1 0.000022530 0.000001984 -0.000019076 4 1 0.000021691 -0.000005288 -0.000066658 5 1 0.000055328 0.000007874 0.000067555 6 6 0.000599842 0.000033427 0.000199869 7 6 0.000287140 -0.000038300 -0.000260162 8 1 0.000055340 -0.000007842 0.000067357 9 1 0.000022510 -0.000001997 -0.000019092 10 1 0.000021659 0.000005215 -0.000066452 11 6 -0.000845364 -0.000260733 0.000077220 12 6 -0.000845392 0.000261277 0.000077065 13 1 0.000080657 0.000152901 -0.000323233 14 1 -0.000221836 0.000147619 0.000324762 15 1 0.000080627 -0.000152841 -0.000323400 16 1 -0.000221851 -0.000147579 0.000324601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845392 RMS 0.000263455 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 = 0.195627095 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 10.22681 # 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 0.746319 -1.504932 0.511604 2 6 0 1.580590 -0.725220 -0.180636 3 1 0 0.805057 -2.600195 0.467348 4 1 0 -0.048676 -1.108790 1.157898 5 1 0 2.356468 -1.183306 -0.820895 6 6 0 1.581043 0.724201 -0.180743 7 6 0 0.747328 1.504536 0.511464 8 1 0 2.357146 1.181707 -0.821144 9 1 0 0.806744 2.599756 0.467038 10 1 0 -0.047844 1.108987 1.157903 11 6 0 -2.217381 -0.662484 -0.341470 12 6 0 -2.217067 0.663828 -0.341205 13 1 0 -2.936281 -1.256377 0.239558 14 1 0 -1.493464 -1.255254 -0.919203 15 1 0 -2.935685 1.257830 0.240061 16 1 0 -1.492870 1.256485 -0.918704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 H 1.097730 2.129992 0.000000 4 H 1.098473 2.143200 1.852029 0.000000 5 H 2.114610 1.105333 2.464553 3.115428 0.000000 6 C 2.478939 1.449421 3.474735 2.794244 2.156307 7 C 3.009468 2.478939 4.105374 2.807307 3.404263 8 H 3.404263 2.156307 4.286254 3.866648 2.365013 9 H 4.105374 3.474736 5.199952 3.868119 4.286254 10 H 2.807306 2.794243 3.868118 2.217777 3.866647 11 C 3.197026 3.801893 3.680223 2.674056 4.628304 12 C 3.769942 4.046904 4.521154 3.176697 4.955727 13 H 3.700991 4.567364 3.981877 3.033709 5.398434 14 H 2.669490 3.205655 3.002430 2.534406 3.851859 15 H 4.611262 4.950375 5.378584 3.844234 5.923820 16 H 3.832124 3.730691 4.698467 3.463019 4.558459 6 7 8 9 10 6 C 0.000000 7 C 1.335348 0.000000 8 H 1.105333 2.114610 0.000000 9 H 2.129992 1.097730 2.464553 0.000000 10 H 2.143200 1.098472 3.115428 1.852028 0.000000 11 C 4.046820 3.770010 4.955545 4.521198 3.176967 12 C 3.801977 3.197104 4.628386 3.680287 2.674139 13 H 4.950308 4.611458 5.923656 5.378824 3.844655 14 H 3.730436 3.832023 4.558025 4.698268 3.463210 15 H 4.567566 3.701230 5.398704 3.982218 3.033845 16 H 3.205753 2.669344 3.851978 3.002147 2.534197 11 12 13 14 15 11 C 0.000000 12 C 1.326312 0.000000 13 H 1.098690 2.131136 0.000000 14 H 1.099640 2.130859 1.850526 0.000000 15 H 2.131136 1.098690 2.514207 3.120814 0.000000 16 H 2.130858 1.099640 3.120814 2.511739 1.850527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3071794 2.0891618 1.5307698 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 132.7634190736 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.762661292295E-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=1.43D-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 0.000303896 0.000031682 -0.000214174 2 6 0.000567391 -0.000026959 0.000176188 3 1 0.000024025 0.000001672 -0.000015831 4 1 0.000022668 -0.000003713 -0.000054033 5 1 0.000052512 0.000006125 0.000056547 6 6 0.000567171 0.000026538 0.000175877 7 6 0.000303963 -0.000031840 -0.000213818 8 1 0.000052522 -0.000006097 0.000056362 9 1 0.000024005 -0.000001687 -0.000015847 10 1 0.000022640 0.000003647 -0.000053843 11 6 -0.000832787 -0.000248295 0.000053510 12 6 -0.000832788 0.000248838 0.000053377 13 1 0.000088648 0.000145940 -0.000301173 14 1 -0.000226240 0.000139974 0.000299167 15 1 0.000088628 -0.000145898 -0.000301332 16 1 -0.000226253 -0.000139926 0.000299024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832788 RMS 0.000253414 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 = 0.000000434 at pt 11 Maximum DWI gradient std dev = 0.197114824 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 10.47623 # 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 0.752383 -1.504875 0.508064 2 6 0 1.592129 -0.725232 -0.177558 3 1 0 0.811043 -2.600145 0.463898 4 1 0 -0.046951 -1.108651 1.148935 5 1 0 2.372805 -1.183332 -0.811938 6 6 0 1.592577 0.724206 -0.177671 7 6 0 0.753394 1.504474 0.507930 8 1 0 2.373462 1.181726 -0.812211 9 1 0 0.812724 2.599701 0.463586 10 1 0 -0.046101 1.108843 1.148966 11 6 0 -2.234155 -0.662466 -0.340795 12 6 0 -2.233842 0.663821 -0.340535 13 1 0 -2.972385 -1.256378 0.215387 14 1 0 -1.491257 -1.255165 -0.894062 15 1 0 -2.971790 1.257865 0.215879 16 1 0 -1.490664 1.256384 -0.893574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 H 1.097729 2.129991 0.000000 4 H 1.098474 2.143170 1.852022 0.000000 5 H 2.114606 1.105327 2.464592 3.115416 0.000000 6 C 2.478903 1.449439 3.474726 2.794155 2.156329 7 C 3.009349 2.478903 4.105260 2.807110 3.404239 8 H 3.404239 2.156329 4.286275 3.866564 2.365058 9 H 4.105260 3.474726 5.199847 3.867896 4.286275 10 H 2.807108 2.794154 3.867895 2.217495 3.866564 11 C 3.217084 3.830280 3.698022 2.683699 4.660189 12 C 3.786938 4.073584 4.535627 3.184756 4.985518 13 H 3.744504 4.612083 4.022660 3.074329 5.443508 14 H 2.657487 3.209592 2.992259 2.506257 3.865602 15 H 4.646243 4.991676 5.408843 3.876296 5.964943 16 H 3.823663 3.734046 4.691844 3.442316 4.570040 6 7 8 9 10 6 C 0.000000 7 C 1.335325 0.000000 8 H 1.105326 2.114606 0.000000 9 H 2.129991 1.097729 2.464593 0.000000 10 H 2.143170 1.098473 3.115415 1.852021 0.000000 11 C 4.073493 3.787006 4.985320 4.535662 3.185044 12 C 3.830359 3.217168 4.660253 3.698081 2.683816 13 H 4.991601 4.646430 5.964762 5.409066 3.876723 14 H 3.733786 3.823565 4.569594 4.691645 3.442525 15 H 4.612279 3.744744 5.443757 4.022987 3.074494 16 H 3.209689 2.657359 3.865704 2.991986 2.506093 11 12 13 14 15 11 C 0.000000 12 C 1.326287 0.000000 13 H 1.098659 2.131117 0.000000 14 H 1.099680 2.130805 1.850573 0.000000 15 H 2.131117 1.098659 2.514243 3.120780 0.000000 16 H 2.130805 1.099680 3.120779 2.511549 1.850574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3195327 2.0621822 1.5147630 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 132.6065452613 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.761313408301E-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=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 0.000315965 0.000025749 -0.000171021 2 6 0.000535173 -0.000020653 0.000153080 3 1 0.000025207 0.000001393 -0.000012696 4 1 0.000023365 -0.000002476 -0.000042879 5 1 0.000049762 0.000004590 0.000046499 6 6 0.000534955 0.000020264 0.000152783 7 6 0.000316011 -0.000025924 -0.000170706 8 1 0.000049766 -0.000004568 0.000046331 9 1 0.000025185 -0.000001409 -0.000012713 10 1 0.000023344 0.000002418 -0.000042710 11 6 -0.000815740 -0.000232509 0.000031558 12 6 -0.000815697 0.000233044 0.000031451 13 1 0.000091426 0.000136734 -0.000276302 14 1 -0.000225059 0.000130712 0.000271940 15 1 0.000091412 -0.000136696 -0.000276438 16 1 -0.000225073 -0.000130666 0.000271825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815740 RMS 0.000242668 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 = 0.194808488 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 10.72565 # 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 0.759042 -1.504798 0.505134 2 6 0 1.603504 -0.725244 -0.174733 3 1 0 0.817585 -2.600076 0.461035 4 1 0 -0.043936 -1.108476 1.141367 5 1 0 2.388267 -1.183369 -0.804018 6 6 0 1.603946 0.724212 -0.174851 7 6 0 0.760054 1.504392 0.505006 8 1 0 2.388905 1.181756 -0.804316 9 1 0 0.819259 2.599627 0.460719 10 1 0 -0.043069 1.108664 1.141423 11 6 0 -2.251369 -0.662448 -0.340496 12 6 0 -2.251055 0.663814 -0.340241 13 1 0 -3.007498 -1.256369 0.191030 14 1 0 -1.490895 -1.255091 -0.869476 15 1 0 -3.006902 1.257890 0.191513 16 1 0 -1.490300 1.256300 -0.868995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 H 1.097728 2.129992 0.000000 4 H 1.098470 2.143138 1.852010 0.000000 5 H 2.114609 1.105320 2.464642 3.115404 0.000000 6 C 2.478856 1.449456 3.474709 2.794045 2.156357 7 C 3.009190 2.478856 4.105107 2.806855 3.404216 8 H 3.404216 2.156357 4.286305 3.866466 2.365125 9 H 4.105107 3.474709 5.199703 3.867611 4.286305 10 H 2.806854 2.794045 3.867610 2.217140 3.866465 11 C 3.238397 3.858946 3.716898 2.695852 4.691741 12 C 3.805025 4.100548 4.550997 3.194925 5.015026 13 H 3.787770 4.655879 4.063214 3.115720 5.487233 14 H 2.648419 3.215386 2.984681 2.481667 3.880377 15 H 4.681147 5.032176 5.439048 3.909102 6.004888 16 H 3.817255 3.739002 4.686891 3.424280 4.582520 6 7 8 9 10 6 C 0.000000 7 C 1.335305 0.000000 8 H 1.105320 2.114609 0.000000 9 H 2.129992 1.097728 2.464642 0.000000 10 H 2.143138 1.098469 3.115404 1.852009 0.000000 11 C 4.100453 3.805093 5.014814 4.551025 3.195232 12 C 3.859019 3.238486 4.691786 3.716952 2.696000 13 H 5.032095 4.681328 6.004692 5.439256 3.909535 14 H 3.738740 3.817161 4.582064 4.686692 3.424507 15 H 4.656066 3.788008 5.487459 4.063525 3.115911 16 H 3.215480 2.648306 3.880460 2.984415 2.481543 11 12 13 14 15 11 C 0.000000 12 C 1.326262 0.000000 13 H 1.098633 2.131093 0.000000 14 H 1.099713 2.130758 1.850611 0.000000 15 H 2.131094 1.098633 2.514259 3.120745 0.000000 16 H 2.130758 1.099713 3.120745 2.511391 1.850612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3307289 2.0349143 1.4987206 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 132.4426957837 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.760032332012E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=6.26D-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 0.000322602 0.000020613 -0.000133217 2 6 0.000503257 -0.000015316 0.000131672 3 1 0.000025935 0.000001149 -0.000009919 4 1 0.000023810 -0.000001535 -0.000033341 5 1 0.000046956 0.000003321 0.000037719 6 6 0.000503042 0.000014961 0.000131390 7 6 0.000322626 -0.000020800 -0.000132948 8 1 0.000046953 -0.000003305 0.000037568 9 1 0.000025911 -0.000001167 -0.000009938 10 1 0.000023796 0.000001483 -0.000033191 11 6 -0.000793262 -0.000218128 0.000013048 12 6 -0.000793151 0.000218646 0.000012984 13 1 0.000093121 0.000128149 -0.000253677 14 1 -0.000222342 0.000122502 0.000247861 15 1 0.000093107 -0.000128107 -0.000253786 16 1 -0.000222361 -0.000122467 0.000247775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793262 RMS 0.000231962 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 = 0.191848482 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 10.97508 # 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 0.766207 -1.504706 0.502774 2 6 0 1.614682 -0.725255 -0.172163 3 1 0 0.824603 -2.599992 0.458717 4 1 0 -0.039773 -1.108276 1.135115 5 1 0 2.402879 -1.183416 -0.797107 6 6 0 1.615118 0.724216 -0.172288 7 6 0 0.767221 1.504294 0.502650 8 1 0 2.403497 1.181796 -0.797429 9 1 0 0.826269 2.599537 0.458397 10 1 0 -0.038891 1.108458 1.135195 11 6 0 -2.268908 -0.662430 -0.340529 12 6 0 -2.268592 0.663808 -0.340277 13 1 0 -3.041724 -1.256355 0.166387 14 1 0 -1.492030 -1.255029 -0.845235 15 1 0 -3.041125 1.257908 0.166864 16 1 0 -1.491432 1.256227 -0.844760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 H 1.097726 2.129994 0.000000 4 H 1.098461 2.143106 1.851993 0.000000 5 H 2.114619 1.105315 2.464698 3.115394 0.000000 6 C 2.478801 1.449471 3.474686 2.793922 2.156392 7 C 3.009000 2.478801 4.104922 2.806559 3.404193 8 H 3.404193 2.156392 4.286342 3.866358 2.365211 9 H 4.104922 3.474686 5.199530 3.867280 4.286342 10 H 2.806558 2.793921 3.867279 2.216735 3.866357 11 C 3.260753 3.887745 3.736676 2.710229 4.722868 12 C 3.824028 4.127659 4.567125 3.206976 5.044162 13 H 3.830819 4.698808 4.103571 3.157858 5.529678 14 H 2.641800 3.222631 2.979263 2.460157 3.895865 15 H 4.715999 5.071924 5.469225 3.942645 6.043714 16 H 3.812549 3.745210 4.683321 3.408532 4.595627 6 7 8 9 10 6 C 0.000000 7 C 1.335288 0.000000 8 H 1.105315 2.114618 0.000000 9 H 2.129994 1.097726 2.464699 0.000000 10 H 2.143106 1.098460 3.115393 1.851992 0.000000 11 C 4.127560 3.824097 5.043936 4.567147 3.207301 12 C 3.887811 3.260843 4.722892 3.736722 2.710405 13 H 5.071838 4.716176 6.043504 5.469419 3.943087 14 H 3.744949 3.812463 4.595164 4.683124 3.408781 15 H 4.698984 3.831051 5.529879 4.103863 3.158070 16 H 3.222717 2.641697 3.895928 2.979000 2.460068 11 12 13 14 15 11 C 0.000000 12 C 1.326238 0.000000 13 H 1.098615 2.131072 0.000000 14 H 1.099745 2.130719 1.850657 0.000000 15 H 2.131072 1.098615 2.514263 3.120719 0.000000 16 H 2.130719 1.099746 3.120719 2.511256 1.850658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3408343 2.0075811 1.4827363 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 132.2735831367 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.758814466449E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000324422 0.000016280 -0.000101006 2 6 0.000471585 -0.000010999 0.000112126 3 1 0.000026214 0.000000938 -0.000007576 4 1 0.000024058 -0.000000821 -0.000025250 5 1 0.000044032 0.000002309 0.000030165 6 6 0.000471371 0.000010677 0.000111854 7 6 0.000324430 -0.000016472 -0.000100781 8 1 0.000044022 -0.000002297 0.000030028 9 1 0.000026190 -0.000000956 -0.000007597 10 1 0.000024051 0.000000774 -0.000025117 11 6 -0.000765917 -0.000208184 -0.000001606 12 6 -0.000765735 0.000208678 -0.000001628 13 1 0.000097104 0.000122072 -0.000235961 14 1 -0.000221441 0.000116969 0.000229226 15 1 0.000097083 -0.000122021 -0.000236042 16 1 -0.000221469 -0.000116949 0.000229166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765917 RMS 0.000221798 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 = 0.191363484 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 11.22453 # 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 0.773798 -1.504603 0.500940 2 6 0 1.625631 -0.725265 -0.169856 3 1 0 0.832012 -2.599898 0.456891 4 1 0 -0.034581 -1.108061 1.130118 5 1 0 2.416651 -1.183468 -0.791181 6 6 0 1.626062 0.724221 -0.169986 7 6 0 0.774812 1.504186 0.500821 8 1 0 2.417249 1.181842 -0.791528 9 1 0 0.833670 2.599438 0.456567 10 1 0 -0.033683 1.108238 1.130222 11 6 0 -2.286659 -0.662414 -0.340846 12 6 0 -2.286340 0.663803 -0.340596 13 1 0 -3.075192 -1.256338 0.141242 14 1 0 -1.494306 -1.254972 -0.821025 15 1 0 -3.074587 1.257925 0.141715 16 1 0 -1.493701 1.256159 -0.820553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 H 1.097725 2.129998 0.000000 4 H 1.098448 2.143074 1.851971 0.000000 5 H 2.114632 1.105309 2.464759 3.115384 0.000000 6 C 2.478740 1.449486 3.474659 2.793790 2.156430 7 C 3.008789 2.478740 4.104718 2.806237 3.404172 8 H 3.404173 2.156431 4.286384 3.866245 2.365311 9 H 4.104718 3.474659 5.199336 3.866922 4.286384 10 H 2.806236 2.793789 3.866921 2.216299 3.866245 11 C 3.283944 3.916530 3.757172 2.726572 4.753465 12 C 3.843776 4.154778 4.583869 3.220702 5.072826 13 H 3.873724 4.740944 4.143794 3.200808 5.570912 14 H 2.637082 3.230885 2.975509 2.441176 3.911725 15 H 4.750860 5.110985 5.499423 3.976992 6.081479 16 H 3.809160 3.752290 4.680810 3.394656 4.609067 6 7 8 9 10 6 C 0.000000 7 C 1.335273 0.000000 8 H 1.105309 2.114632 0.000000 9 H 2.129998 1.097725 2.464760 0.000000 10 H 2.143074 1.098447 3.115383 1.851970 0.000000 11 C 4.154676 3.843848 5.072588 4.583885 3.221048 12 C 3.916586 3.284034 4.753468 3.757209 2.726773 13 H 5.110896 4.751033 6.081257 5.499603 3.977445 14 H 3.752032 3.809084 4.608600 4.680618 3.394929 15 H 4.741107 3.873948 5.571086 4.144064 3.201038 16 H 3.230962 2.636986 3.911764 2.975246 2.441118 11 12 13 14 15 11 C 0.000000 12 C 1.326216 0.000000 13 H 1.098607 2.131055 0.000000 14 H 1.099782 2.130687 1.850719 0.000000 15 H 2.131055 1.098607 2.514263 3.120706 0.000000 16 H 2.130686 1.099783 3.120706 2.511131 1.850719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3499259 1.9803866 1.4668961 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 132.1009476351 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757656322966E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-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=2.98D-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 0.000322592 0.000012618 -0.000073477 2 6 0.000440187 -0.000007562 0.000094152 3 1 0.000026142 0.000000757 -0.000005610 4 1 0.000024176 -0.000000270 -0.000018319 5 1 0.000040988 0.000001509 0.000023615 6 6 0.000439973 0.000007273 0.000093886 7 6 0.000322592 -0.000012809 -0.000073288 8 1 0.000040971 -0.000001501 0.000023490 9 1 0.000026117 -0.000000776 -0.000005632 10 1 0.000024177 0.000000229 -0.000018200 11 6 -0.000735008 -0.000203759 -0.000012893 12 6 -0.000734756 0.000204225 -0.000012873 13 1 0.000105173 0.000119206 -0.000223570 14 1 -0.000224214 0.000114641 0.000216192 15 1 0.000105143 -0.000119145 -0.000223626 16 1 -0.000224253 -0.000114635 0.000216154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735008 RMS 0.000212455 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 = 0.195113702 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 11.47398 # 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 0.781750 -1.504495 0.499604 2 6 0 1.636315 -0.725274 -0.167820 3 1 0 0.839745 -2.599799 0.455518 4 1 0 -0.028440 -1.107841 1.126348 5 1 0 2.429572 -1.183525 -0.786243 6 6 0 1.636740 0.724224 -0.167957 7 6 0 0.782764 1.504072 0.499489 8 1 0 2.430150 1.181894 -0.786615 9 1 0 0.841394 2.599333 0.455187 10 1 0 -0.027527 1.108011 1.126476 11 6 0 -2.304527 -0.662398 -0.341410 12 6 0 -2.304204 0.663798 -0.341161 13 1 0 -3.108006 -1.256322 0.115339 14 1 0 -1.497423 -1.254917 -0.796514 15 1 0 -3.107393 1.257942 0.115811 16 1 0 -1.496810 1.256093 -0.796042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 H 1.097724 2.130003 0.000000 4 H 1.098431 2.143043 1.851944 0.000000 5 H 2.114649 1.105305 2.464823 3.115374 0.000000 6 C 2.478676 1.449499 3.474630 2.793655 2.156472 7 C 3.008567 2.478676 4.104501 2.805903 3.404154 8 H 3.404154 2.156472 4.286429 3.866131 2.365419 9 H 4.104501 3.474630 5.199132 3.866549 4.286429 10 H 2.805902 2.793655 3.866549 2.215852 3.866131 11 C 3.307800 3.945164 3.778235 2.744687 4.783424 12 C 3.864128 4.181777 4.601105 3.235952 5.100915 13 H 3.916561 4.782339 4.183944 3.244674 5.610964 14 H 2.633789 3.239767 2.972986 2.424240 3.927658 15 H 4.785790 5.149404 5.529689 4.012239 6.118206 16 H 3.806754 3.759914 4.679080 3.382288 4.622587 6 7 8 9 10 6 C 0.000000 7 C 1.335260 0.000000 8 H 1.105305 2.114649 0.000000 9 H 2.130004 1.097724 2.464823 0.000000 10 H 2.143043 1.098430 3.115373 1.851943 0.000000 11 C 4.181673 3.864204 5.100665 4.601117 3.236320 12 C 3.945211 3.307888 4.783404 3.778260 2.744911 13 H 5.149314 4.785962 6.117972 5.529858 4.012707 14 H 3.759663 3.806691 4.622118 4.678896 3.382589 15 H 4.782486 3.916773 5.611108 4.184187 3.244918 16 H 3.239831 2.633696 3.927672 2.972720 2.424210 11 12 13 14 15 11 C 0.000000 12 C 1.326196 0.000000 13 H 1.098610 2.131044 0.000000 14 H 1.099825 2.130659 1.850798 0.000000 15 H 2.131044 1.098610 2.514264 3.120704 0.000000 16 H 2.130658 1.099825 3.120704 2.511010 1.850799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3580557 1.9534945 1.4512712 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 131.9262678295 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756554677959E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000318290 0.000009519 -0.000049434 2 6 0.000409136 -0.000004822 0.000077376 3 1 0.000025825 0.000000603 -0.000003922 4 1 0.000024255 0.000000150 -0.000012291 5 1 0.000037821 0.000000878 0.000017833 6 6 0.000408920 0.000004563 0.000077110 7 6 0.000318287 -0.000009706 -0.000049270 8 1 0.000037794 -0.000000874 0.000017716 9 1 0.000025798 -0.000000621 -0.000003947 10 1 0.000024265 -0.000000184 -0.000012183 11 6 -0.000701864 -0.000204643 -0.000021614 12 6 -0.000701545 0.000205076 -0.000021547 13 1 0.000117835 0.000119462 -0.000215647 14 1 -0.000231278 0.000115352 0.000207762 15 1 0.000117792 -0.000119392 -0.000215682 16 1 -0.000231331 -0.000115360 0.000207741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701864 RMS 0.000204098 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 = 0.000000324 at pt 15 Maximum DWI gradient std dev = 0.204015469 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 11.72344 # 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 0.790017 -1.504384 0.498756 2 6 0 1.646695 -0.725283 -0.166072 3 1 0 0.847751 -2.599697 0.454575 4 1 0 -0.021396 -1.107620 1.123810 5 1 0 2.441608 -1.183585 -0.782320 6 6 0 1.647114 0.724228 -0.166216 7 6 0 0.791032 1.503955 0.498645 8 1 0 2.442164 1.181948 -0.782718 9 1 0 0.849391 2.599226 0.454238 10 1 0 -0.020467 1.107785 1.123962 11 6 0 -2.322430 -0.662383 -0.342195 12 6 0 -2.322101 0.663794 -0.341945 13 1 0 -3.140219 -1.256309 0.088431 14 1 0 -1.501170 -1.254860 -0.771407 15 1 0 -3.139596 1.257963 0.088904 16 1 0 -1.500545 1.256024 -0.770933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 H 1.097723 2.130010 0.000000 4 H 1.098410 2.143013 1.851914 0.000000 5 H 2.114668 1.105300 2.464886 3.115364 0.000000 6 C 2.478611 1.449511 3.474599 2.793521 2.156515 7 C 3.008340 2.478611 4.104281 2.805566 3.404137 8 H 3.404137 2.156515 4.286478 3.866019 2.365533 9 H 4.104281 3.474599 5.198923 3.866175 4.286478 10 H 2.805565 2.793521 3.866174 2.215405 3.866019 11 C 3.332190 3.973528 3.799746 2.764446 4.812631 12 C 3.884977 4.208540 4.618742 3.252628 5.128319 13 H 3.959377 4.822998 4.224057 3.289556 5.649804 14 H 2.631562 3.248990 2.971372 2.408995 3.943437 15 H 4.820829 5.187182 5.560053 4.048479 6.153862 16 H 3.805081 3.767832 4.677922 3.371164 4.635989 6 7 8 9 10 6 C 0.000000 7 C 1.335250 0.000000 8 H 1.105300 2.114668 0.000000 9 H 2.130010 1.097723 2.464886 0.000000 10 H 2.143012 1.098410 3.115363 1.851913 0.000000 11 C 4.208436 3.885058 5.128058 4.618749 3.253020 12 C 3.973562 3.332275 4.812586 3.799758 2.764693 13 H 5.187092 4.821003 6.153617 5.560212 4.048965 14 H 3.767590 3.805034 4.635520 4.677747 3.371498 15 H 4.823126 3.959575 5.649916 4.224271 3.289812 16 H 3.249038 2.631468 3.943423 2.971100 2.408990 11 12 13 14 15 11 C 0.000000 12 C 1.326177 0.000000 13 H 1.098620 2.131041 0.000000 14 H 1.099873 2.130633 1.850893 0.000000 15 H 2.131041 1.098620 2.514272 3.120714 0.000000 16 H 2.130633 1.099873 3.120714 2.510884 1.850894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652396 1.9270301 1.4359199 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 131.7507005515 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755506494892E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-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 0.000312431 0.000006937 -0.000027885 2 6 0.000378474 -0.000002662 0.000061501 3 1 0.000025348 0.000000474 -0.000002421 4 1 0.000024393 0.000000450 -0.000007007 5 1 0.000034511 0.000000395 0.000012662 6 6 0.000378250 0.000002432 0.000061228 7 6 0.000312433 -0.000007116 -0.000027739 8 1 0.000034475 -0.000000394 0.000012550 9 1 0.000025320 -0.000000493 -0.000002448 10 1 0.000024414 -0.000000479 -0.000006908 11 6 -0.000667496 -0.000210127 -0.000028490 12 6 -0.000667108 0.000210526 -0.000028382 13 1 0.000134919 0.000122424 -0.000210925 14 1 -0.000242578 0.000118674 0.000202605 15 1 0.000134859 -0.000122344 -0.000210942 16 1 -0.000242646 -0.000118698 0.000202600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667496 RMS 0.000196851 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 = 0.218021880 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 11.97290 # 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 0.798568 -1.504274 0.498399 2 6 0 1.656731 -0.725291 -0.164633 3 1 0 0.855997 -2.599596 0.454061 4 1 0 -0.013470 -1.107405 1.122533 5 1 0 2.452711 -1.183646 -0.779456 6 6 0 1.657143 0.724231 -0.164784 7 6 0 0.799583 1.503840 0.498292 8 1 0 2.453244 1.182004 -0.779883 9 1 0 0.857627 2.599119 0.453715 10 1 0 -0.012524 1.107564 1.122711 11 6 0 -2.340297 -0.662369 -0.343183 12 6 0 -2.339961 0.663790 -0.342931 13 1 0 -3.171828 -1.256302 0.060306 14 1 0 -1.505411 -1.254799 -0.745463 15 1 0 -3.171191 1.257990 0.060784 16 1 0 -1.504773 1.255949 -0.744984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 H 1.097722 2.130017 0.000000 4 H 1.098387 2.142984 1.851880 0.000000 5 H 2.114688 1.105297 2.464949 3.115353 0.000000 6 C 2.478547 1.449522 3.474569 2.793389 2.156558 7 C 3.008114 2.478547 4.104061 2.805233 3.404123 8 H 3.404123 2.156558 4.286527 3.865911 2.365651 9 H 4.104061 3.474569 5.198715 3.865805 4.286527 10 H 2.805233 2.793389 3.865805 2.214969 3.865911 11 C 3.357013 4.001508 3.821614 2.785767 4.840969 12 C 3.906238 4.234960 4.636704 3.270669 5.154927 13 H 4.002182 4.862875 4.264136 3.335523 5.687347 14 H 2.630162 3.258356 2.970452 2.395208 3.958908 15 H 4.855986 5.224275 5.590517 4.085781 6.188365 16 H 3.803973 3.775875 4.677197 3.361108 4.649139 6 7 8 9 10 6 C 0.000000 7 C 1.335241 0.000000 8 H 1.105297 2.114688 0.000000 9 H 2.130017 1.097722 2.464949 0.000000 10 H 2.142983 1.098386 3.115352 1.851879 0.000000 11 C 4.234857 3.906326 5.154654 4.636709 3.271090 12 C 4.001528 3.357093 4.840898 3.821611 2.786037 13 H 5.224187 4.856163 6.188109 5.590666 4.086289 14 H 3.775646 3.803947 4.648672 4.677036 3.361479 15 H 4.862982 4.002362 5.687422 4.264316 3.335790 16 H 3.258385 2.630065 3.958862 2.970171 2.395226 11 12 13 14 15 11 C 0.000000 12 C 1.326159 0.000000 13 H 1.098637 2.131045 0.000000 14 H 1.099926 2.130608 1.851003 0.000000 15 H 2.131045 1.098637 2.514292 3.120732 0.000000 16 H 2.130608 1.099926 3.120732 2.510748 1.851004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714612 1.9010902 1.4208913 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 131.5751386442 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.754508890301E-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=1.44D-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 0.000305603 0.000004905 -0.000008247 2 6 0.000348213 -0.000001047 0.000046406 3 1 0.000024769 0.000000377 -0.000001040 4 1 0.000024689 0.000000627 -0.000002403 5 1 0.000031014 0.000000054 0.000008038 6 6 0.000347976 0.000000845 0.000046117 7 6 0.000305615 -0.000005075 -0.000008108 8 1 0.000030964 -0.000000057 0.000007928 9 1 0.000024738 -0.000000395 -0.000001071 10 1 0.000024726 -0.000000650 -0.000002308 11 6 -0.000632524 -0.000219402 -0.000034030 12 6 -0.000632070 0.000219766 -0.000033885 13 1 0.000156004 0.000127617 -0.000208152 14 1 -0.000257779 0.000124146 0.000199450 15 1 0.000155926 -0.000127528 -0.000208153 16 1 -0.000257866 -0.000124184 0.000199457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632524 RMS 0.000190812 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 = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236856522 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 12.22236 # 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 0.807377 -1.504166 0.498543 2 6 0 1.666380 -0.725299 -0.163524 3 1 0 0.864458 -2.599496 0.453984 4 1 0 -0.004675 -1.107198 1.122550 5 1 0 2.462824 -1.183707 -0.777700 6 6 0 1.666785 0.724234 -0.163683 7 6 0 0.808394 1.503726 0.498439 8 1 0 2.463332 1.182062 -0.778160 9 1 0 0.866077 2.599014 0.453628 10 1 0 -0.003708 1.107350 1.122757 11 6 0 -2.358065 -0.662356 -0.344364 12 6 0 -2.357720 0.663787 -0.344108 13 1 0 -3.202776 -1.256301 0.030793 14 1 0 -1.510078 -1.254732 -0.718494 15 1 0 -3.202123 1.258025 0.031278 16 1 0 -1.509424 1.255866 -0.718007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 H 1.097721 2.130026 0.000000 4 H 1.098361 2.142955 1.851844 0.000000 5 H 2.114709 1.105294 2.465011 3.115342 0.000000 6 C 2.478485 1.449533 3.474539 2.793262 2.156602 7 C 3.007892 2.478485 4.103846 2.804910 3.404111 8 H 3.404111 2.156602 4.286578 3.865807 2.365769 9 H 4.103846 3.474539 5.198511 3.865446 4.286579 10 H 2.804910 2.793263 3.865446 2.214548 3.865807 11 C 3.382183 4.028998 3.843764 2.808588 4.868322 12 C 3.927840 4.260934 4.654933 3.290030 5.180626 13 H 4.044942 4.901878 4.304144 3.382605 5.723457 14 H 2.629448 3.267748 2.970104 2.382740 3.973978 15 H 4.891230 5.260594 5.621052 4.124176 6.221586 16 H 3.803332 3.783939 4.676825 3.352013 4.661956 6 7 8 9 10 6 C 0.000000 7 C 1.335234 0.000000 8 H 1.105294 2.114709 0.000000 9 H 2.130026 1.097721 2.465011 0.000000 10 H 2.142955 1.098361 3.115341 1.851843 0.000000 11 C 4.260832 3.927937 5.180340 4.654935 3.290486 12 C 4.029001 3.382257 4.868219 3.843742 2.808881 13 H 5.260510 4.891413 6.221317 5.621192 4.124714 14 H 3.783726 3.803331 4.661492 4.676681 3.352430 15 H 4.901960 4.045102 5.723490 4.304286 3.382881 16 H 3.267753 2.629344 3.973896 2.969811 2.382781 11 12 13 14 15 11 C 0.000000 12 C 1.326143 0.000000 13 H 1.098658 2.131057 0.000000 14 H 1.099983 2.130581 1.851124 0.000000 15 H 2.131057 1.098658 2.514326 3.120757 0.000000 16 H 2.130581 1.099984 3.120757 2.510598 1.851125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766830 1.8757536 1.4062292 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 131.4002955790 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.753559206480E-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=4.34D-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 0.000298103 0.000003511 0.000009693 2 6 0.000318334 -0.000000009 0.000032125 3 1 0.000024115 0.000000314 0.000000252 4 1 0.000025223 0.000000667 0.000001505 5 1 0.000027278 -0.000000135 0.000003981 6 6 0.000318088 -0.000000160 0.000031828 7 6 0.000298119 -0.000003676 0.000009816 8 1 0.000027217 0.000000129 0.000003881 9 1 0.000024085 -0.000000334 0.000000225 10 1 0.000025273 -0.000000684 0.000001586 11 6 -0.000597244 -0.000231744 -0.000038509 12 6 -0.000596717 0.000232073 -0.000038329 13 1 0.000180635 0.000134623 -0.000206232 14 1 -0.000276465 0.000131355 0.000197189 15 1 0.000180532 -0.000134524 -0.000206221 16 1 -0.000276577 -0.000131408 0.000197208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597244 RMS 0.000186049 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 = 0.260120026 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 12.47181 # 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 0.816423 -1.504061 0.499196 2 6 0 1.675602 -0.725306 -0.162764 3 1 0 0.873113 -2.599399 0.454357 4 1 0 0.004980 -1.106999 1.123888 5 1 0 2.471893 -1.183769 -0.777095 6 6 0 1.676000 0.724236 -0.162933 7 6 0 0.817440 1.503616 0.499096 8 1 0 2.472374 1.182119 -0.777587 9 1 0 0.874721 2.598912 0.453989 10 1 0 0.005967 1.107145 1.124123 11 6 0 -2.375673 -0.662344 -0.345729 12 6 0 -2.375319 0.663784 -0.345468 13 1 0 -3.232962 -1.256308 -0.000233 14 1 0 -1.515153 -1.254657 -0.690359 15 1 0 -3.232291 1.258070 0.000261 16 1 0 -1.514480 1.255772 -0.689862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335230 0.000000 3 H 1.097720 2.130035 0.000000 4 H 1.098335 2.142928 1.851806 0.000000 5 H 2.114731 1.105292 2.465072 3.115332 0.000000 6 C 2.478425 1.449542 3.474510 2.793141 2.156646 7 C 3.007677 2.478426 4.103636 2.804597 3.404102 8 H 3.404102 2.156647 4.286630 3.865709 2.365888 9 H 4.103636 3.474511 5.198311 3.865099 4.286631 10 H 2.804598 2.793141 3.865100 2.214144 3.865709 11 C 3.407619 4.055894 3.866126 2.832843 4.894575 12 C 3.949713 4.286364 4.673371 3.310665 5.205307 13 H 4.087582 4.939877 4.344006 3.430773 5.757964 14 H 2.629352 3.277116 2.970273 2.371518 3.988620 15 H 4.926498 5.296015 5.651602 4.163653 6.253365 16 H 3.803110 3.791982 4.676770 3.343820 4.674413 6 7 8 9 10 6 C 0.000000 7 C 1.335230 0.000000 8 H 1.105292 2.114731 0.000000 9 H 2.130035 1.097720 2.465072 0.000000 10 H 2.142928 1.098334 3.115331 1.851805 0.000000 11 C 4.286266 3.949821 5.205008 4.673372 3.311158 12 C 4.055880 3.407685 4.894439 3.866085 2.833159 13 H 5.295935 4.926689 6.253084 5.651734 4.164222 14 H 3.791787 3.803139 4.673955 4.676647 3.344288 15 H 4.939932 4.087720 5.757952 4.344108 3.431057 16 H 3.277094 2.629240 3.988499 2.969967 2.371580 11 12 13 14 15 11 C 0.000000 12 C 1.326128 0.000000 13 H 1.098683 2.131078 0.000000 14 H 1.100045 2.130552 1.851255 0.000000 15 H 2.131077 1.098683 2.514378 3.120787 0.000000 16 H 2.130552 1.100046 3.120787 2.510429 1.851256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808611 1.8510872 1.3919730 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 131.2267726314 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000319 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) = 0.752655173724E-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=1.44D-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 0.000290002 0.000002854 0.000025847 2 6 0.000288823 0.000000385 0.000018845 3 1 0.000023390 0.000000294 0.000001460 4 1 0.000026047 0.000000561 0.000004661 5 1 0.000023249 -0.000000159 0.000000545 6 6 0.000288569 -0.000000522 0.000018542 7 6 0.000290030 -0.000003013 0.000025968 8 1 0.000023169 0.000000147 0.000000452 9 1 0.000023357 -0.000000313 0.000001429 10 1 0.000026117 -0.000000570 0.000004733 11 6 -0.000561713 -0.000246505 -0.000042053 12 6 -0.000561124 0.000246799 -0.000041837 13 1 0.000208327 0.000143062 -0.000204186 14 1 -0.000298155 0.000139932 0.000194870 15 1 0.000208201 -0.000142959 -0.000204169 16 1 -0.000298288 -0.000139993 0.000194893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561713 RMS 0.000182583 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 = 0.000000434 at pt 19 Maximum DWI gradient std dev = 0.289742240 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 12.72125 # 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 0.825682 -1.503959 0.500363 2 6 0 1.684361 -0.725313 -0.162367 3 1 0 0.881943 -2.599304 0.455189 4 1 0 0.015472 -1.106809 1.126549 5 1 0 2.479874 -1.183829 -0.777663 6 6 0 1.684750 0.724238 -0.162546 7 6 0 0.826701 1.503509 0.500266 8 1 0 2.480325 1.182177 -0.778192 9 1 0 0.883539 2.598813 0.454809 10 1 0 0.016483 1.106949 1.126816 11 6 0 -2.393065 -0.662333 -0.347267 12 6 0 -2.392700 0.663782 -0.347000 13 1 0 -3.262249 -1.256325 -0.032854 14 1 0 -1.520659 -1.254572 -0.660962 15 1 0 -3.261557 1.258125 -0.032348 16 1 0 -1.519965 1.255666 -0.660452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 H 1.097719 2.130046 0.000000 4 H 1.098307 2.142904 1.851767 0.000000 5 H 2.114754 1.105291 2.465132 3.115322 0.000000 6 C 2.478368 1.449551 3.474483 2.793025 2.156691 7 C 3.007468 2.478368 4.103433 2.804297 3.404096 8 H 3.404096 2.156691 4.286683 3.865617 2.366006 9 H 4.103432 3.474483 5.198118 3.864765 4.286683 10 H 2.804298 2.793026 3.864766 2.213758 3.865618 11 C 3.433241 4.082102 3.888634 2.858451 4.919627 12 C 3.971789 4.311160 4.691964 3.332511 5.228873 13 H 4.129991 4.976716 4.383618 3.479945 5.790679 14 H 2.629865 3.286468 2.970959 2.361509 4.002860 15 H 4.961694 5.330388 5.682081 4.204149 6.283523 16 H 3.803299 3.800009 4.677030 3.336499 4.686532 6 7 8 9 10 6 C 0.000000 7 C 1.335227 0.000000 8 H 1.105291 2.114753 0.000000 9 H 2.130046 1.097719 2.465132 0.000000 10 H 2.142903 1.098306 3.115322 1.851766 0.000000 11 C 4.311065 3.971911 5.228560 4.691965 3.333047 12 C 4.082068 3.433299 4.919454 3.888571 2.858792 13 H 5.330314 4.961896 6.283229 5.682205 4.204757 14 H 3.799837 3.803362 4.686081 4.676932 3.337025 15 H 4.976740 4.130102 5.790618 4.383673 3.480239 16 H 3.286416 2.629740 4.002697 2.970637 2.361592 11 12 13 14 15 11 C 0.000000 12 C 1.326115 0.000000 13 H 1.098710 2.131106 0.000000 14 H 1.100110 2.130518 1.851393 0.000000 15 H 2.131106 1.098709 2.514450 3.120821 0.000000 16 H 2.130518 1.100111 3.120822 2.510238 1.851395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839528 1.8271481 1.3781582 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 131.0550899639 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.751795128058E-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=1.44D-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 0.000281193 0.000003009 0.000039953 2 6 0.000259685 0.000000084 0.000006816 3 1 0.000022585 0.000000315 0.000002566 4 1 0.000027152 0.000000303 0.000006992 5 1 0.000018917 -0.000000008 -0.000002182 6 6 0.000259417 -0.000000184 0.000006505 7 6 0.000281229 -0.000003167 0.000040068 8 1 0.000018818 -0.000000009 -0.000002263 9 1 0.000022551 -0.000000335 0.000002537 10 1 0.000027246 -0.000000303 0.000007047 11 6 -0.000525832 -0.000263122 -0.000044653 12 6 -0.000525174 0.000263382 -0.000044406 13 1 0.000238602 0.000152620 -0.000201166 14 1 -0.000322337 0.000149545 0.000191651 15 1 0.000238447 -0.000152511 -0.000201142 16 1 -0.000322499 -0.000149618 0.000191678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525832 RMS 0.000180382 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 = 0.338984462 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 12.97070 # 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 0.835128 -1.503860 0.502036 2 6 0 1.692628 -0.725318 -0.162339 3 1 0 0.890928 -2.599213 0.456483 4 1 0 0.026766 -1.106627 1.130506 5 1 0 2.486739 -1.183889 -0.779402 6 6 0 1.693008 0.724241 -0.162527 7 6 0 0.836148 1.503406 0.501943 8 1 0 2.487158 1.182235 -0.779970 9 1 0 0.892511 2.598717 0.456090 10 1 0 0.027804 1.106762 1.130806 11 6 0 -2.410187 -0.662323 -0.348968 12 6 0 -2.409809 0.663780 -0.348693 13 1 0 -3.290475 -1.256351 -0.067106 14 1 0 -1.526655 -1.254476 -0.630246 15 1 0 -3.289760 1.258192 -0.066586 16 1 0 -1.525937 1.255546 -0.629722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 H 1.097719 2.130057 0.000000 4 H 1.098279 2.142881 1.851728 0.000000 5 H 2.114778 1.105290 2.465191 3.115315 0.000000 6 C 2.478313 1.449559 3.474457 2.792915 2.156734 7 C 3.007266 2.478314 4.103236 2.804008 3.404093 8 H 3.404092 2.156735 4.286736 3.865531 2.366124 9 H 4.103235 3.474457 5.197930 3.864444 4.286737 10 H 2.804009 2.792916 3.864446 2.213389 3.865532 11 C 3.458967 4.107540 3.911221 2.885305 4.943398 12 C 3.993998 4.335241 4.710657 3.355483 5.251245 13 H 4.172024 5.012224 4.422845 3.529983 5.821411 14 H 2.631021 3.295866 2.972205 2.352706 4.016785 15 H 4.996694 5.363550 5.712383 4.245555 6.311878 16 H 3.803922 3.808075 4.677632 3.330038 4.698385 6 7 8 9 10 6 C 0.000000 7 C 1.335226 0.000000 8 H 1.105290 2.114777 0.000000 9 H 2.130057 1.097719 2.465190 0.000000 10 H 2.142881 1.098279 3.115314 1.851727 0.000000 11 C 4.335150 3.994135 5.250918 4.710659 3.356067 12 C 4.107484 3.459016 4.943185 3.911135 2.885673 13 H 5.363484 4.996908 6.311570 5.712500 4.246207 14 H 3.807928 3.804025 4.697943 4.677562 3.330630 15 H 5.012213 4.172106 5.821294 4.422848 3.530284 16 H 3.295780 2.630883 4.016576 2.971866 2.352809 11 12 13 14 15 11 C 0.000000 12 C 1.326103 0.000000 13 H 1.098737 2.131142 0.000000 14 H 1.100178 2.130479 1.851538 0.000000 15 H 2.131142 1.098737 2.514543 3.120857 0.000000 16 H 2.130479 1.100179 3.120858 2.510022 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): 4.3859288 1.8039831 1.3648142 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 130.8856936375 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.750978251089E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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 0.000271437 0.000003991 0.000051645 2 6 0.000230956 -0.000000927 -0.000003689 3 1 0.000021690 0.000000377 0.000003555 4 1 0.000028472 -0.000000098 0.000008441 5 1 0.000014324 0.000000315 -0.000004123 6 6 0.000230675 0.000000863 -0.000004007 7 6 0.000271483 -0.000004150 0.000051760 8 1 0.000014200 -0.000000339 -0.000004193 9 1 0.000021652 -0.000000398 0.000003524 10 1 0.000028591 0.000000106 0.000008483 11 6 -0.000489413 -0.000281021 -0.000046256 12 6 -0.000488688 0.000281248 -0.000045976 13 1 0.000270884 0.000162968 -0.000196373 14 1 -0.000348385 0.000159866 0.000186764 15 1 0.000270699 -0.000162857 -0.000196347 16 1 -0.000348575 -0.000159945 0.000186792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489413 RMS 0.000179341 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 = 0.000000522 at pt 21 Maximum DWI gradient std dev = 0.374800116 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 13.22013 # 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 0.844731 -1.503764 0.504196 2 6 0 1.700385 -0.725324 -0.162674 3 1 0 0.900046 -2.599124 0.458234 4 1 0 0.038811 -1.106452 1.135697 5 1 0 2.492487 -1.183949 -0.782275 6 6 0 1.700755 0.724243 -0.162874 7 6 0 0.845753 1.503305 0.504106 8 1 0 2.492869 1.182292 -0.782886 9 1 0 0.901616 2.598624 0.457825 10 1 0 0.039879 1.106582 1.136034 11 6 0 -2.426993 -0.662314 -0.350814 12 6 0 -2.426601 0.663779 -0.350531 13 1 0 -3.317465 -1.256387 -0.102981 14 1 0 -1.533229 -1.254370 -0.598195 15 1 0 -3.316722 1.258271 -0.102445 16 1 0 -1.532484 1.255411 -0.597653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 H 1.097718 2.130069 0.000000 4 H 1.098252 2.142861 1.851688 0.000000 5 H 2.114802 1.105291 2.465248 3.115309 0.000000 6 C 2.478260 1.449567 3.474431 2.792811 2.156778 7 C 3.007070 2.478261 4.103045 2.803729 3.404092 8 H 3.404091 2.156778 4.286790 3.865452 2.366241 9 H 4.103044 3.474432 5.197747 3.864134 4.286791 10 H 2.803732 2.792812 3.864137 2.213034 3.865453 11 C 3.484718 4.132145 3.933825 2.913273 4.965838 12 C 4.016269 4.358545 4.729399 3.379474 5.272375 13 H 4.213518 5.046228 4.461536 3.580697 5.849977 14 H 2.632898 3.305424 2.974093 2.345115 4.030538 15 H 5.031356 5.395335 5.742385 4.287716 6.338259 16 H 3.805032 3.816276 4.678626 3.324435 4.710091 6 7 8 9 10 6 C 0.000000 7 C 1.335226 0.000000 8 H 1.105291 2.114802 0.000000 9 H 2.130069 1.097718 2.465248 0.000000 10 H 2.142861 1.098251 3.115309 1.851687 0.000000 11 C 4.358459 4.016425 5.272030 4.729403 3.380113 12 C 4.132063 3.484755 4.965579 3.933712 2.913670 13 H 5.395277 5.031585 6.337934 5.742495 4.288419 14 H 3.816158 3.805180 4.709660 4.678590 3.325102 15 H 5.046179 4.213567 5.849797 4.461482 3.581007 16 H 3.305300 2.632743 4.030276 2.973734 2.345238 11 12 13 14 15 11 C 0.000000 12 C 1.326093 0.000000 13 H 1.098765 2.131186 0.000000 14 H 1.100246 2.130433 1.851686 0.000000 15 H 2.131186 1.098764 2.514657 3.120894 0.000000 16 H 2.130433 1.100247 3.120895 2.509781 1.851687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867765 1.7816258 1.3519624 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 130.7189372236 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000269 0.000000 0.000026 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) = 0.750204797282E-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=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260385 0.000005732 0.000060535 2 6 0.000202767 -0.000002594 -0.000012366 3 1 0.000020675 0.000000474 0.000004381 4 1 0.000029870 -0.000000615 0.000008997 5 1 0.000009561 0.000000790 -0.000005246 6 6 0.000202462 0.000002572 -0.000012696 7 6 0.000260439 -0.000005897 0.000060651 8 1 0.000009408 -0.000000823 -0.000005300 9 1 0.000020632 -0.000000496 0.000004350 10 1 0.000030023 0.000000634 0.000009020 11 6 -0.000452222 -0.000299655 -0.000046774 12 6 -0.000451422 0.000299851 -0.000046458 13 1 0.000304534 0.000173802 -0.000189107 14 1 -0.000375602 0.000170571 0.000179533 15 1 0.000304315 -0.000173689 -0.000189080 16 1 -0.000375825 -0.000170658 0.000179560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452222 RMS 0.000179301 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 = 0.000000568 at pt 23 Maximum DWI gradient std dev = 0.413587936 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 13.46957 # 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 0.854462 -1.503671 0.506810 2 6 0 1.707628 -0.725328 -0.163358 3 1 0 0.909278 -2.599037 0.460423 4 1 0 0.051539 -1.106285 1.142025 5 1 0 2.497140 -1.184008 -0.786217 6 6 0 1.707986 0.724245 -0.163571 7 6 0 0.855488 1.503208 0.506725 8 1 0 2.497480 1.182350 -0.786877 9 1 0 0.910832 2.598533 0.459997 10 1 0 0.052642 1.106408 1.142403 11 6 0 -2.443449 -0.662307 -0.352788 12 6 0 -2.443042 0.663778 -0.352494 13 1 0 -3.343039 -1.256432 -0.140429 14 1 0 -1.540491 -1.254253 -0.564825 15 1 0 -3.342265 1.258361 -0.139872 16 1 0 -1.539716 1.255261 -0.564263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 H 1.097717 2.130082 0.000000 4 H 1.098226 2.142844 1.851650 0.000000 5 H 2.114828 1.105292 2.465304 3.115305 0.000000 6 C 2.478210 1.449573 3.474407 2.792711 2.156822 7 C 3.006880 2.478211 4.102859 2.803461 3.404093 8 H 3.404092 2.156822 4.286844 3.865377 2.366358 9 H 4.102858 3.474408 5.197570 3.863835 4.286845 10 H 2.803464 2.792713 3.863838 2.212693 3.865379 11 C 3.510417 4.155875 3.956390 2.942202 4.986929 12 C 4.038536 4.381032 4.748141 3.404357 5.292242 13 H 4.254299 5.078566 4.499535 3.631858 5.876221 14 H 2.635605 3.315300 2.976735 2.338759 4.044307 15 H 5.065525 5.425587 5.771958 4.330441 6.362514 16 H 3.806704 3.824749 4.680082 3.319701 4.721812 6 7 8 9 10 6 C 0.000000 7 C 1.335228 0.000000 8 H 1.105293 2.114828 0.000000 9 H 2.130082 1.097717 2.465304 0.000000 10 H 2.142844 1.098225 3.115305 1.851649 0.000000 11 C 4.380952 4.038713 5.291878 4.748146 3.405058 12 C 4.155764 3.510441 4.986618 3.956246 2.942631 13 H 5.425538 5.065772 6.362170 5.772060 4.331203 14 H 3.824665 3.806905 4.721393 4.680086 3.320455 15 H 5.078472 4.254312 5.875970 4.499415 3.632178 16 H 3.315132 2.635430 4.043987 2.976352 2.338904 11 12 13 14 15 11 C 0.000000 12 C 1.326084 0.000000 13 H 1.098791 2.131237 0.000000 14 H 1.100315 2.130381 1.851835 0.000000 15 H 2.131236 1.098791 2.514793 3.120930 0.000000 16 H 2.130381 1.100316 3.120931 2.509514 1.851837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865027 1.7600938 1.3396141 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 130.5550569833 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.749476269826E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-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 0.000247634 0.000008085 0.000066274 2 6 0.000175283 -0.000004804 -0.000018983 3 1 0.000019517 0.000000596 0.000005009 4 1 0.000031162 -0.000001210 0.000008685 5 1 0.000004781 0.000001385 -0.000005547 6 6 0.000174962 0.000004828 -0.000019313 7 6 0.000247687 -0.000008261 0.000066382 8 1 0.000004594 -0.000001429 -0.000005581 9 1 0.000019470 -0.000000620 0.000004980 10 1 0.000031350 0.000001242 0.000008683 11 6 -0.000414021 -0.000318491 -0.000046124 12 6 -0.000413138 0.000318657 -0.000045776 13 1 0.000338833 0.000184818 -0.000178755 14 1 -0.000403213 0.000181348 0.000169386 15 1 0.000338574 -0.000184701 -0.000178731 16 1 -0.000403475 -0.000181443 0.000169409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414021 RMS 0.000180060 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 = 0.000000613 at pt 25 Maximum DWI gradient std dev = 0.455077455 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 13.71899 # 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 0.864293 -1.503581 0.509838 2 6 0 1.714363 -0.725333 -0.164367 3 1 0 0.918605 -2.598953 0.463022 4 1 0 0.064874 -1.106123 1.149368 5 1 0 2.500747 -1.184065 -0.791136 6 6 0 1.714709 0.724247 -0.164595 7 6 0 0.865321 1.503114 0.509756 8 1 0 2.501040 1.182408 -0.791849 9 1 0 0.920141 2.598444 0.462578 10 1 0 0.066015 1.106241 1.149790 11 6 0 -2.459535 -0.662300 -0.354869 12 6 0 -2.459109 0.663777 -0.354563 13 1 0 -3.367024 -1.256485 -0.179357 14 1 0 -1.548576 -1.254125 -0.530191 15 1 0 -3.366216 1.258464 -0.178777 16 1 0 -1.547766 1.255097 -0.529606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 H 1.097716 2.130094 0.000000 4 H 1.098200 2.142829 1.851612 0.000000 5 H 2.114853 1.105294 2.465358 3.115303 0.000000 6 C 2.478161 1.449580 3.474383 2.792617 2.156865 7 C 3.006695 2.478162 4.102679 2.803201 3.404096 8 H 3.404095 2.156865 4.286897 3.865308 2.366473 9 H 4.102678 3.474384 5.197397 3.863546 4.286898 10 H 2.803205 2.792619 3.863550 2.212365 3.865310 11 C 3.536001 4.178719 3.978869 2.971927 5.006692 12 C 4.060742 4.402689 4.766844 3.429992 5.310865 13 H 4.294193 5.109094 4.536682 3.683211 5.900021 14 H 2.639285 3.325691 2.980271 2.333676 4.058327 15 H 5.099048 5.454167 5.800970 4.373513 6.384527 16 H 3.809039 3.833665 4.682093 3.315859 4.733748 6 7 8 9 10 6 C 0.000000 7 C 1.335231 0.000000 8 H 1.105294 2.114853 0.000000 9 H 2.130094 1.097716 2.465358 0.000000 10 H 2.142830 1.098199 3.115303 1.851611 0.000000 11 C 4.402616 4.060943 5.310480 4.766852 3.430763 12 C 4.178576 3.536010 5.006323 3.978691 2.972390 13 H 5.454129 5.099315 6.384161 5.801064 4.374341 14 H 3.833620 3.809299 4.733344 4.682141 3.316711 15 H 5.108951 4.294163 5.899689 4.536489 3.683540 16 H 3.325474 2.639086 4.057941 2.979862 2.333842 11 12 13 14 15 11 C 0.000000 12 C 1.326077 0.000000 13 H 1.098816 2.131294 0.000000 14 H 1.100382 2.130320 1.851983 0.000000 15 H 2.131293 1.098816 2.514949 3.120963 0.000000 16 H 2.130321 1.100384 3.120964 2.509223 1.851985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851334 1.7393860 1.3277686 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 130.3941446855 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000234 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) = 0.748795519294E-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=1.48D-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 0.000232735 0.000010847 0.000068568 2 6 0.000148758 -0.000007394 -0.000023333 3 1 0.000018192 0.000000731 0.000005405 4 1 0.000032123 -0.000001839 0.000007561 5 1 0.000000173 0.000002053 -0.000005057 6 6 0.000148408 0.000007464 -0.000023679 7 6 0.000232791 -0.000011035 0.000068678 8 1 -0.000000049 -0.000002109 -0.000005069 9 1 0.000018139 -0.000000756 0.000005376 10 1 0.000032347 0.000001882 0.000007535 11 6 -0.000374578 -0.000336999 -0.000044236 12 6 -0.000373619 0.000337136 -0.000043852 13 1 0.000372963 0.000195707 -0.000164833 14 1 -0.000430377 0.000191896 0.000155867 15 1 0.000372668 -0.000195594 -0.000164815 16 1 -0.000430674 -0.000191990 0.000155883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430674 RMS 0.000181385 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 = 0.499046410 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 0.864068 -1.503583 0.509759 2 6 0 1.714133 -0.725333 -0.164431 3 1 0 0.918341 -2.598954 0.462905 4 1 0 0.064708 -1.106119 1.149340 5 1 0 2.500491 -1.184065 -0.791212 6 6 0 1.714479 0.724247 -0.164658 7 6 0 0.865096 1.503116 0.509678 8 1 0 2.500786 1.182407 -0.791923 9 1 0 0.919877 2.598446 0.462461 10 1 0 0.065848 1.106237 1.149760 11 6 0 -2.459094 -0.662300 -0.354726 12 6 0 -2.458668 0.663777 -0.354420 13 1 0 -3.366251 -1.256473 -0.181476 14 1 0 -1.548488 -1.254130 -0.527857 15 1 0 -3.365444 1.258453 -0.180896 16 1 0 -1.547679 1.255100 -0.527272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 1.097715 2.130092 0.000000 4 H 1.098189 2.142801 1.851605 0.000000 5 H 2.114829 1.105283 2.465344 3.115263 0.000000 6 C 2.478157 1.449580 3.474383 2.792593 2.156859 7 C 3.006699 2.478158 4.102682 2.803194 3.404082 8 H 3.404080 2.156859 4.286889 3.865272 2.366472 9 H 4.102681 3.474383 5.197400 3.863537 4.286890 10 H 2.803198 2.792596 3.863542 2.212356 3.865275 11 C 3.535322 4.178039 3.978218 2.971324 5.006021 12 C 4.060152 4.402045 4.766301 3.429468 5.310233 13 H 4.293539 5.108102 4.535991 3.683091 5.898787 14 H 2.638049 3.325117 2.979162 2.331801 4.058140 15 H 5.098491 5.453235 5.800420 4.373404 6.383382 16 H 3.808187 3.833169 4.681393 3.314540 4.733590 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105283 2.114828 0.000000 9 H 2.130092 1.097715 2.465343 0.000000 10 H 2.142801 1.098188 3.115262 1.851603 0.000000 11 C 4.401971 4.060353 5.309849 4.766310 3.430238 12 C 4.177897 3.535331 5.005654 3.978041 2.971785 13 H 5.453197 5.098757 6.383017 5.800513 4.374230 14 H 3.833124 3.808447 4.733187 4.681442 3.315390 15 H 5.107960 4.293509 5.898456 4.535798 3.683419 16 H 3.324901 2.637851 4.057757 2.978755 2.331965 11 12 13 14 15 11 C 0.000000 12 C 1.326078 0.000000 13 H 1.098176 2.130957 0.000000 14 H 1.099745 2.129995 1.850472 0.000000 15 H 2.130957 1.098176 2.514925 3.120061 0.000000 16 H 2.129994 1.099746 3.120061 2.509230 1.850474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853524 1.7399984 1.3281046 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 130.4032157877 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.748781903398E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-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 0.000234144 0.000002116 0.000076050 2 6 0.000153685 -0.000000104 -0.000027802 3 1 0.000018646 0.000000167 0.000005530 4 1 0.000027171 0.000000316 0.000015549 5 1 0.000006135 -0.000000111 -0.000010720 6 6 0.000153344 0.000000059 -0.000028180 7 6 0.000234224 -0.000002211 0.000076160 8 1 0.000006027 0.000000110 -0.000010841 9 1 0.000018602 -0.000000174 0.000005481 10 1 0.000027262 -0.000000327 0.000015654 11 6 -0.000376883 -0.000000708 -0.000049899 12 6 -0.000376415 0.000000845 -0.000049580 13 1 -0.000044544 0.000000473 -0.000081366 14 1 -0.000018498 0.000000780 0.000072617 15 1 -0.000044472 -0.000000373 -0.000081318 16 1 -0.000018426 -0.000000858 0.000072666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376883 RMS 0.000101048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000135 Magnitude of corrector gradient = 0.0007016937 Magnitude of analytic gradient = 0.0007000839 Magnitude of difference = 0.0000056146 Angle between gradients (degrees)= 0.4397 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 = 0.796322818 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.96840 # 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 0.874165 -1.503494 0.513181 2 6 0 1.720626 -0.725336 -0.165660 3 1 0 0.927977 -2.598871 0.465948 4 1 0 0.078663 -1.105968 1.157494 5 1 0 2.503429 -1.184122 -0.796859 6 6 0 1.720955 0.724249 -0.165906 7 6 0 0.875196 1.503022 0.513104 8 1 0 2.503662 1.182465 -0.797639 9 1 0 0.929490 2.598359 0.465479 10 1 0 0.079853 1.106080 1.157971 11 6 0 -2.475219 -0.662294 -0.356998 12 6 0 -2.474771 0.663777 -0.356677 13 1 0 -3.389260 -1.256545 -0.219792 14 1 0 -1.557588 -1.253993 -0.494164 15 1 0 -3.388412 1.258577 -0.219184 16 1 0 -1.556738 1.254923 -0.493551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 H 1.097715 2.130106 0.000000 4 H 1.098175 2.142815 1.851575 0.000000 5 H 2.114877 1.105295 2.465409 3.115299 0.000000 6 C 2.478114 1.449585 3.474360 2.792526 2.156907 7 C 3.006516 2.478115 4.102504 2.802951 3.404099 8 H 3.404098 2.156907 4.286949 3.865240 2.366587 9 H 4.102503 3.474361 5.197230 3.863266 4.286950 10 H 2.802955 2.792529 3.863272 2.212048 3.865243 11 C 3.561348 4.200678 4.001164 3.002140 5.025208 12 C 4.082779 4.423514 4.785424 3.456116 5.328317 13 H 4.333016 5.137709 4.572813 3.734445 5.921320 14 H 2.643940 3.336777 2.984719 2.329636 4.072882 15 H 5.131759 5.480971 5.829282 4.416664 6.404239 16 H 3.812041 3.843183 4.684674 3.312746 4.746145 6 7 8 9 10 6 C 0.000000 7 C 1.335234 0.000000 8 H 1.105296 2.114877 0.000000 9 H 2.130106 1.097715 2.465408 0.000000 10 H 2.142816 1.098175 3.115300 1.851574 0.000000 11 C 4.423448 4.083008 5.327903 4.785433 3.456974 12 C 4.200496 3.561339 5.024767 4.000943 3.002648 13 H 5.480944 5.132050 6.403843 5.829364 4.417576 14 H 3.843181 3.812370 4.745754 4.684773 3.313715 15 H 5.137506 4.332938 5.920890 4.572533 3.734792 16 H 3.336501 2.643712 4.072416 2.984274 2.329830 11 12 13 14 15 11 C 0.000000 12 C 1.326071 0.000000 13 H 1.098832 2.131353 0.000000 14 H 1.100440 2.130251 1.852109 0.000000 15 H 2.131352 1.098832 2.515123 3.120984 0.000000 16 H 2.130252 1.100442 3.120986 2.508916 1.852112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3827919 1.7195189 1.3164271 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 130.2366698561 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000224 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) = 0.748166306492E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000215897 0.000013409 0.000068139 2 6 0.000123660 -0.000009851 -0.000025684 3 1 0.000016735 0.000000834 0.000005566 4 1 0.000032338 -0.000002345 0.000006145 5 1 -0.000003851 0.000002650 -0.000004170 6 6 0.000123262 0.000009990 -0.000026053 7 6 0.000215946 -0.000013630 0.000068244 8 1 -0.000004137 -0.000002730 -0.000004138 9 1 0.000016675 -0.000000865 0.000005545 10 1 0.000032627 0.000002413 0.000006065 11 6 -0.000334377 -0.000351699 -0.000041683 12 6 -0.000333305 0.000351812 -0.000041254 13 1 0.000401597 0.000204332 -0.000145890 14 1 -0.000451982 0.000200180 0.000137517 15 1 0.000401250 -0.000204203 -0.000145876 16 1 -0.000452335 -0.000200297 0.000137526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452335 RMS 0.000181822 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 = 0.000000761 at pt 34 Maximum DWI gradient std dev = 0.519756615 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 0.873912 -1.503495 0.513072 2 6 0 1.720390 -0.725336 -0.165721 3 1 0 0.927687 -2.598871 0.465804 4 1 0 0.078447 -1.105962 1.157400 5 1 0 2.503188 -1.184122 -0.796901 6 6 0 1.720720 0.724249 -0.165966 7 6 0 0.874943 1.503024 0.512995 8 1 0 2.503425 1.182465 -0.797675 9 1 0 0.929201 2.598359 0.465336 10 1 0 0.079634 1.106075 1.157873 11 6 0 -2.474745 -0.662295 -0.356828 12 6 0 -2.474298 0.663777 -0.356508 13 1 0 -3.388340 -1.256531 -0.221944 14 1 0 -1.557581 -1.253999 -0.491745 15 1 0 -3.387492 1.258565 -0.221336 16 1 0 -1.556731 1.254926 -0.491132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 1.097713 2.130101 0.000000 4 H 1.098160 2.142779 1.851564 0.000000 5 H 2.114845 1.105281 2.465389 3.115248 0.000000 6 C 2.478108 1.449585 3.474357 2.792496 2.156899 7 C 3.006519 2.478109 4.102505 2.802940 3.404080 8 H 3.404079 2.156899 4.286936 3.865196 2.366587 9 H 4.102504 3.474358 5.197230 3.863254 4.286938 10 H 2.802945 2.792499 3.863260 2.212037 3.865198 11 C 3.560596 4.199959 4.000449 3.001419 5.024518 12 C 4.082125 4.422832 4.784827 3.455488 5.327668 13 H 4.332208 5.136580 4.571976 3.734150 5.919960 14 H 2.642737 3.336295 2.983644 2.327699 4.072818 15 H 5.131071 5.479910 5.828614 4.416405 6.402976 16 H 3.811212 3.842767 4.683995 3.311384 4.746093 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105281 2.114845 0.000000 9 H 2.130101 1.097713 2.465387 0.000000 10 H 2.142779 1.098159 3.115248 1.851563 0.000000 11 C 4.422766 4.082353 5.327256 4.784837 3.456342 12 C 4.199778 3.560588 5.024081 4.000230 3.001923 13 H 5.479883 5.131361 6.402583 5.828696 4.417312 14 H 3.842766 3.811542 4.745705 4.684096 3.312350 15 H 5.136379 4.332131 5.919532 4.571696 3.734492 16 H 3.336021 2.642511 4.072356 2.983203 2.327889 11 12 13 14 15 11 C 0.000000 12 C 1.326072 0.000000 13 H 1.098166 2.131001 0.000000 14 H 1.099776 2.129912 1.850535 0.000000 15 H 2.131001 1.098166 2.515096 3.120044 0.000000 16 H 2.129912 1.099777 3.120044 2.508926 1.850537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830388 1.7201692 1.3167855 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 130.2462604432 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.748151700903E-01 A.U. after 8 cycles NFock= 7 Conv=0.88D-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 0.000216013 0.000002412 0.000076480 2 6 0.000130266 -0.000000092 -0.000031520 3 1 0.000017237 -0.000000636 0.000005656 4 1 0.000025248 0.000000544 0.000016089 5 1 0.000003873 -0.000000089 -0.000011267 6 6 0.000129904 0.000000063 -0.000031908 7 6 0.000216084 -0.000002494 0.000076584 8 1 0.000003757 0.000000090 -0.000011393 9 1 0.000017189 0.000000627 0.000005605 10 1 0.000025345 -0.000000553 0.000016195 11 6 -0.000336825 -0.000001625 -0.000047149 12 6 -0.000336321 0.000001735 -0.000046813 13 1 -0.000036348 0.000000999 -0.000077368 14 1 -0.000019616 0.000001087 0.000069034 15 1 -0.000036270 -0.000000898 -0.000077314 16 1 -0.000019537 -0.000001170 0.000069089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336825 RMS 0.000091238 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 = 0.0006339471 Magnitude of analytic gradient = 0.0006321179 Magnitude of difference = 0.0000062179 Angle between gradients (degrees)= 0.5379 Pt 82 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000821 at pt 128 Maximum DWI gradient std dev = 0.858771448 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 14.21780 # 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 0.884094 -1.503409 0.516826 2 6 0 1.726450 -0.725339 -0.167209 3 1 0 0.937431 -2.598792 0.469205 4 1 0 0.092880 -1.105820 1.166317 5 1 0 2.505248 -1.184177 -0.803308 6 6 0 1.726759 0.724251 -0.167476 7 6 0 0.885129 1.502934 0.516754 8 1 0 2.505413 1.182521 -0.804162 9 1 0 0.938917 2.598276 0.468708 10 1 0 0.094124 1.105926 1.166855 11 6 0 -2.490553 -0.662289 -0.359188 12 6 0 -2.490080 0.663777 -0.358850 13 1 0 -3.409616 -1.256609 -0.261333 14 1 0 -1.567761 -1.253854 -0.457161 15 1 0 -3.408719 1.258701 -0.260692 16 1 0 -1.566863 1.254733 -0.456514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335238 0.000000 3 H 1.097714 2.130117 0.000000 4 H 1.098151 2.142804 1.851539 0.000000 5 H 2.114900 1.105297 2.465456 3.115298 0.000000 6 C 2.478069 1.449590 3.474337 2.792441 2.156948 7 C 3.006344 2.478070 4.102335 2.802711 3.404103 8 H 3.404101 2.156948 4.286999 3.865179 2.366698 9 H 4.102334 3.474337 5.197069 3.863000 4.287000 10 H 2.802717 2.792445 3.863006 2.211747 3.865182 11 C 3.586520 4.221841 4.023351 3.032822 5.042582 12 C 4.104699 4.443590 4.803943 3.482713 5.344696 13 H 4.370627 5.164327 4.607815 3.785287 5.940084 14 H 2.650004 3.348914 2.990485 2.327084 4.088285 15 H 5.163529 5.505916 5.856792 4.459653 6.421611 16 H 3.816010 3.853608 4.688081 3.310670 4.759268 6 7 8 9 10 6 C 0.000000 7 C 1.335238 0.000000 8 H 1.105297 2.114900 0.000000 9 H 2.130117 1.097714 2.465455 0.000000 10 H 2.142805 1.098151 3.115299 1.851538 0.000000 11 C 4.443532 4.104960 5.344249 4.803953 3.483669 12 C 4.221613 3.586489 5.042058 4.023079 3.033379 13 H 5.505903 5.163848 6.421182 5.856862 4.460660 14 H 3.853658 3.816420 4.758895 4.688238 3.311775 15 H 5.164055 4.370492 5.939538 4.607431 3.785650 16 H 3.348568 2.649740 4.087726 2.989996 2.327306 11 12 13 14 15 11 C 0.000000 12 C 1.326066 0.000000 13 H 1.098848 2.131416 0.000000 14 H 1.100497 2.130175 1.852238 0.000000 15 H 2.131415 1.098848 2.515310 3.121002 0.000000 16 H 2.130176 1.100499 3.121005 2.508587 1.852240 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794495 1.7003971 1.3055397 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 130.0816460378 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.747594825908E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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 0.000196009 0.000016210 0.000063571 2 6 0.000099937 -0.000012567 -0.000025363 3 1 0.000015045 0.000000952 0.000005437 4 1 0.000032005 -0.000002874 0.000003839 5 1 -0.000007496 0.000003297 -0.000002414 6 6 0.000099499 0.000012765 -0.000025751 7 6 0.000196049 -0.000016458 0.000063677 8 1 -0.000007834 -0.000003397 -0.000002348 9 1 0.000014975 -0.000000984 0.000005419 10 1 0.000032345 0.000002959 0.000003719 11 6 -0.000292482 -0.000366331 -0.000037602 12 6 -0.000291301 0.000366418 -0.000037125 13 1 0.000430385 0.000213065 -0.000123646 14 1 -0.000473357 0.000208429 0.000116119 15 1 0.000429982 -0.000212930 -0.000123645 16 1 -0.000473761 -0.000208555 0.000116114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473761 RMS 0.000182875 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 = 0.000000585 at pt 161 Maximum DWI gradient std dev = 0.578305178 at pt 250 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 0.883793 -1.503410 0.516686 2 6 0 1.726187 -0.725339 -0.167270 3 1 0 0.937089 -2.598793 0.469026 4 1 0 0.092602 -1.105813 1.166170 5 1 0 2.504996 -1.184177 -0.803324 6 6 0 1.726498 0.724251 -0.167535 7 6 0 0.884828 1.502936 0.516614 8 1 0 2.505165 1.182521 -0.804171 9 1 0 0.938576 2.598277 0.468531 10 1 0 0.093843 1.105919 1.166704 11 6 0 -2.490007 -0.662290 -0.358987 12 6 0 -2.489535 0.663777 -0.358649 13 1 0 -3.408519 -1.256593 -0.263705 14 1 0 -1.567785 -1.253863 -0.454465 15 1 0 -3.407623 1.258686 -0.263065 16 1 0 -1.566888 1.254740 -0.453820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 1.097713 2.130111 0.000000 4 H 1.098134 2.142761 1.851528 0.000000 5 H 2.114861 1.105279 2.465430 3.115236 0.000000 6 C 2.478061 1.449590 3.474334 2.792404 2.156939 7 C 3.006346 2.478062 4.102337 2.802698 3.404079 8 H 3.404077 2.156938 4.286984 3.865124 2.366698 9 H 4.102336 3.474334 5.197070 3.862986 4.286986 10 H 2.802704 2.792408 3.862992 2.211733 3.865127 11 C 3.585640 4.221021 4.022516 3.031944 5.041811 12 C 4.103931 4.442812 4.803244 3.481946 5.343969 13 H 4.369653 5.163016 4.606810 3.784854 5.938526 14 H 2.648706 3.348442 2.989325 2.324922 4.088289 15 H 5.162697 5.504683 5.855990 4.459276 6.420166 16 H 3.815116 3.853202 4.687350 3.309151 4.759276 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105279 2.114860 0.000000 9 H 2.130111 1.097713 2.465429 0.000000 10 H 2.142761 1.098133 3.115236 1.851527 0.000000 11 C 4.442754 4.104191 5.343525 4.803256 3.482897 12 C 4.220795 3.585609 5.041291 4.022246 3.032496 13 H 5.504670 5.163015 6.419739 5.856060 4.460277 14 H 3.853253 3.815526 4.758906 4.687510 3.310252 15 H 5.162746 4.369518 5.937985 4.606429 3.785213 16 H 3.348099 2.648443 4.087735 2.988841 2.325139 11 12 13 14 15 11 C 0.000000 12 C 1.326067 0.000000 13 H 1.098153 2.131049 0.000000 14 H 1.099804 2.129823 1.850595 0.000000 15 H 2.131049 1.098153 2.515280 3.120023 0.000000 16 H 2.129823 1.099805 3.120023 2.508603 1.850597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797269 1.7011327 1.3059483 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 130.0922159886 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.747578840082E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-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 0.000194136 0.000001620 0.000074284 2 6 0.000108412 -0.000000078 -0.000032924 3 1 0.000015527 0.000000128 0.000005613 4 1 0.000023737 0.000000231 0.000015096 5 1 0.000002113 -0.000000080 -0.000011204 6 6 0.000108022 0.000000065 -0.000033329 7 6 0.000194201 -0.000001694 0.000074384 8 1 0.000001992 0.000000083 -0.000011333 9 1 0.000015475 -0.000000134 0.000005560 10 1 0.000023835 -0.000000241 0.000015204 11 6 -0.000294865 -0.000001345 -0.000043274 12 6 -0.000294327 0.000001431 -0.000042921 13 1 -0.000029140 0.000000844 -0.000071677 14 1 -0.000020074 0.000001085 0.000064042 15 1 -0.000029055 -0.000000741 -0.000071619 16 1 -0.000019989 -0.000001173 0.000064099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294865 RMS 0.000080718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005616041 Magnitude of analytic gradient = 0.0005592327 Magnitude of difference = 0.0000080709 Angle between gradients (degrees)= 0.7887 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000723 at pt 151 Maximum DWI gradient std dev = 0.931319526 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.46718 # 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 0.894053 -1.503330 0.520707 2 6 0 1.731881 -0.725342 -0.168965 3 1 0 0.946950 -2.598717 0.472740 4 1 0 0.107414 -1.105683 1.175659 5 1 0 2.506325 -1.184229 -0.810324 6 6 0 1.732167 0.724253 -0.169256 7 6 0 0.895091 1.502851 0.520641 8 1 0 2.506407 1.182576 -0.811265 9 1 0 0.948402 2.598198 0.472209 10 1 0 0.108724 1.105783 1.176269 11 6 0 -2.505554 -0.662285 -0.361419 12 6 0 -2.505050 0.663777 -0.361061 13 1 0 -3.427992 -1.256675 -0.303887 14 1 0 -1.579228 -1.253712 -0.419240 15 1 0 -3.427036 1.258834 -0.303208 16 1 0 -1.578272 1.254531 -0.418555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 H 1.097713 2.130126 0.000000 4 H 1.098128 2.142794 1.851504 0.000000 5 H 2.114921 1.105297 2.465498 3.115296 0.000000 6 C 2.478025 1.449594 3.474313 2.792362 2.156987 7 C 3.006180 2.478027 4.102175 2.802487 3.404107 8 H 3.404105 2.156987 4.287045 3.865122 2.366806 9 H 4.102174 3.474314 5.196915 3.862750 4.287047 10 H 2.802494 2.792366 3.862758 2.211467 3.865126 11 C 3.611485 4.242271 4.045414 3.063790 5.058939 12 C 4.126471 4.462973 4.822385 3.509625 5.360116 13 H 4.406911 5.188911 4.641588 3.835485 5.956327 14 H 2.657617 3.362328 2.997706 2.326021 4.104816 15 H 5.194246 5.528960 5.883413 4.502258 6.436653 16 H 3.821046 3.865139 4.692406 3.309632 4.773359 6 7 8 9 10 6 C 0.000000 7 C 1.335241 0.000000 8 H 1.105298 2.114921 0.000000 9 H 2.130126 1.097713 2.465496 0.000000 10 H 2.142795 1.098128 3.115297 1.851503 0.000000 11 C 4.462924 4.126770 5.359629 4.822395 3.510697 12 C 4.241987 3.611427 5.058314 4.045078 3.064403 13 H 5.528964 5.194600 6.436184 5.883467 4.503379 14 H 3.865252 3.821553 4.773007 4.692633 3.310898 15 H 5.188555 4.406706 5.955644 4.641080 3.835867 16 H 3.361897 2.657306 4.104144 2.997162 2.326272 11 12 13 14 15 11 C 0.000000 12 C 1.326062 0.000000 13 H 1.098863 2.131484 0.000000 14 H 1.100549 2.130093 1.852361 0.000000 15 H 2.131483 1.098862 2.515509 3.121017 0.000000 16 H 2.130094 1.100552 3.121020 2.508243 1.852364 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3751901 1.6819799 1.2950775 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 129.9288902794 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.747087351243E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172937 0.000018638 0.000055371 2 6 0.000078145 -0.000015005 -0.000022638 3 1 0.000013130 0.000001044 0.000005005 4 1 0.000030693 -0.000003290 0.000001057 5 1 -0.000010327 0.000003854 -0.000000151 6 6 0.000077662 0.000015274 -0.000023040 7 6 0.000172963 -0.000018927 0.000055477 8 1 -0.000010735 -0.000003981 -0.000000042 9 1 0.000013047 -0.000001079 0.000004986 10 1 0.000031103 0.000003400 0.000000892 11 6 -0.000249239 -0.000380516 -0.000032256 12 6 -0.000247944 0.000380581 -0.000031739 13 1 0.000457914 0.000221608 -0.000097638 14 1 -0.000493172 0.000216363 0.000091196 15 1 0.000457453 -0.000221471 -0.000097654 16 1 -0.000493630 -0.000216493 0.000091174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493630 RMS 0.000184365 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 = 0.691617286 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 0.893694 -1.503330 0.520532 2 6 0 1.731583 -0.725342 -0.169029 3 1 0 0.946545 -2.598718 0.472521 4 1 0 0.107065 -1.105675 1.175456 5 1 0 2.506056 -1.184229 -0.810317 6 6 0 1.731871 0.724253 -0.169318 7 6 0 0.894732 1.502852 0.520465 8 1 0 2.506143 1.182576 -0.811251 9 1 0 0.947999 2.598199 0.471993 10 1 0 0.108371 1.105775 1.176061 11 6 0 -2.504917 -0.662286 -0.361179 12 6 0 -2.504414 0.663777 -0.360821 13 1 0 -3.426682 -1.256657 -0.306540 14 1 0 -1.579282 -1.253725 -0.416192 15 1 0 -3.425728 1.258818 -0.305862 16 1 0 -1.578328 1.254542 -0.415508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 1.097712 2.130119 0.000000 4 H 1.098108 2.142744 1.851492 0.000000 5 H 2.114874 1.105277 2.465466 3.115224 0.000000 6 C 2.478015 1.449595 3.474310 2.792319 2.156976 7 C 3.006182 2.478017 4.102177 2.802471 3.404078 8 H 3.404076 2.156976 4.287027 3.865058 2.366806 9 H 4.102176 3.474310 5.196916 3.862734 4.287029 10 H 2.802478 2.792323 3.862741 2.211450 3.865062 11 C 3.610447 4.241324 4.044430 3.062726 5.058063 12 C 4.125564 4.462074 4.821561 3.508693 5.359289 13 H 4.405741 5.187380 4.640386 3.834903 5.954529 14 H 2.656194 3.361861 2.996435 2.323581 4.104894 15 H 5.193246 5.527520 5.882452 4.501751 6.434984 16 H 3.820069 3.864738 4.691609 3.307921 4.773434 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105277 2.114874 0.000000 9 H 2.130119 1.097712 2.465464 0.000000 10 H 2.142744 1.098107 3.115224 1.851490 0.000000 11 C 4.462025 4.125861 5.358806 4.821572 3.509760 12 C 4.241042 3.610389 5.057442 4.044097 3.063334 13 H 5.527523 5.193597 6.434517 5.882505 4.502865 14 H 3.864852 3.820575 4.773085 4.691838 3.309182 15 H 5.187026 4.405536 5.953850 4.639880 3.835281 16 H 3.361433 2.655886 4.104229 2.995897 2.323828 11 12 13 14 15 11 C 0.000000 12 C 1.326063 0.000000 13 H 1.098142 2.131101 0.000000 14 H 1.099830 2.129730 1.850654 0.000000 15 H 2.131101 1.098141 2.515475 3.120001 0.000000 16 H 2.129729 1.099832 3.120002 2.508268 1.850656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3754966 1.6828203 1.2955486 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 129.9406023409 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.747069899171E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-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 0.000169719 0.000001342 0.000068182 2 6 0.000088322 -0.000000078 -0.000031878 3 1 0.000013637 0.000000106 0.000005249 4 1 0.000021106 0.000000180 0.000013762 5 1 0.000000859 -0.000000060 -0.000010461 6 6 0.000087887 0.000000079 -0.000032318 7 6 0.000169774 -0.000001408 0.000068288 8 1 0.000000726 0.000000064 -0.000010600 9 1 0.000013579 -0.000000111 0.000005193 10 1 0.000021213 -0.000000189 0.000013877 11 6 -0.000251827 -0.000002094 -0.000038132 12 6 -0.000251245 0.000002158 -0.000037754 13 1 -0.000021112 0.000001301 -0.000064406 14 1 -0.000020854 0.000001468 0.000057642 15 1 -0.000021020 -0.000001197 -0.000064346 16 1 -0.000020762 -0.000001561 0.000057701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251827 RMS 0.000069610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000297 Magnitude of corrector gradient = 0.0004853252 Magnitude of analytic gradient = 0.0004822713 Magnitude of difference = 0.0000107572 Angle between gradients (degrees)= 1.2216 Pt 84 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000874 at pt 164 Maximum DWI gradient std dev = 1.021077311 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.71651 # 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 0.904030 -1.503256 0.524742 2 6 0 1.737012 -0.725343 -0.170864 3 1 0 0.956544 -2.598648 0.476486 4 1 0 0.122136 -1.105562 1.185284 5 1 0 2.506860 -1.184278 -0.817698 6 6 0 1.737268 0.724255 -0.171185 7 6 0 0.905071 1.502773 0.524683 8 1 0 2.506836 1.182630 -0.818753 9 1 0 0.957949 2.598125 0.475913 10 1 0 0.123530 1.105653 1.185987 11 6 0 -2.520294 -0.662282 -0.363669 12 6 0 -2.519751 0.663777 -0.363285 13 1 0 -3.444344 -1.256737 -0.347167 14 1 0 -1.592185 -1.253573 -0.380645 15 1 0 -3.443315 1.258978 -0.346440 16 1 0 -1.591155 1.254318 -0.379912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335243 0.000000 3 H 1.097712 2.130133 0.000000 4 H 1.098105 2.142785 1.851469 0.000000 5 H 2.114937 1.105297 2.465530 3.115292 0.000000 6 C 2.477984 1.449598 3.474290 2.792291 2.157023 7 C 3.006029 2.477986 4.102027 2.802283 3.404109 8 H 3.404107 2.157023 4.287087 3.865071 2.366908 9 H 4.102026 3.474291 5.196774 3.862523 4.287088 10 H 2.802290 2.792296 3.862532 2.211215 3.865075 11 C 3.636276 4.262137 4.067404 3.094865 5.074535 12 C 4.148120 4.481821 4.840791 3.536693 5.374814 13 H 4.441774 5.211518 4.674072 3.884719 5.970217 14 H 2.667050 3.377364 3.006646 2.326572 4.122862 15 H 5.223820 5.550148 5.909081 4.544190 6.449509 16 H 3.827343 3.878073 4.697822 3.309718 4.788751 6 7 8 9 10 6 C 0.000000 7 C 1.335244 0.000000 8 H 1.105298 2.114938 0.000000 9 H 2.130132 1.097712 2.465529 0.000000 10 H 2.142787 1.098104 3.115294 1.851468 0.000000 11 C 4.481782 4.148464 5.374275 4.840798 3.537913 12 C 4.261781 3.636180 5.073779 4.066983 3.095550 13 H 5.550172 5.224216 6.448988 5.909113 4.545456 14 H 3.878264 3.827969 4.788423 4.698133 3.311187 15 H 5.211054 4.441480 5.969355 4.673404 3.885128 16 H 3.376823 2.666676 4.122044 3.006025 2.326861 11 12 13 14 15 11 C 0.000000 12 C 1.326059 0.000000 13 H 1.098871 2.131551 0.000000 14 H 1.100591 2.130003 1.852465 0.000000 15 H 2.131549 1.098870 2.515715 3.121019 0.000000 16 H 2.130004 1.100594 3.121023 2.507891 1.852468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701353 1.6641611 1.2849690 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 129.7776643545 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_IRC.chk" B after Tr= -0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 0.000097 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) = 0.746650946837E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146409 0.000020282 0.000043696 2 6 0.000058794 -0.000016808 -0.000017624 3 1 0.000010976 0.000001088 0.000004247 4 1 0.000028130 -0.000003507 -0.000001907 5 1 -0.000012038 0.000004226 0.000002379 6 6 0.000058231 0.000017182 -0.000018059 7 6 0.000146417 -0.000020644 0.000043808 8 1 -0.000012563 -0.000004402 0.000002559 9 1 0.000010870 -0.000001129 0.000004226 10 1 0.000028658 0.000003660 -0.000002152 11 6 -0.000204757 -0.000391135 -0.000025756 12 6 -0.000203293 0.000391183 -0.000025181 13 1 0.000479802 0.000228131 -0.000067835 14 1 -0.000507171 0.000222211 0.000062759 15 1 0.000479253 -0.000227964 -0.000067873 16 1 -0.000507716 -0.000222375 0.000062714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507716 RMS 0.000185025 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 = 0.774027015 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 0.903602 -1.503257 0.524528 2 6 0 1.736665 -0.725343 -0.170938 3 1 0 0.956061 -2.598649 0.476221 4 1 0 0.121711 -1.105552 1.185032 5 1 0 2.506556 -1.184278 -0.817683 6 6 0 1.736923 0.724255 -0.171258 7 6 0 0.904642 1.502774 0.524469 8 1 0 2.506537 1.182630 -0.818729 9 1 0 0.957469 2.598126 0.475650 10 1 0 0.123100 1.105644 1.185728 11 6 0 -2.519542 -0.662282 -0.363379 12 6 0 -2.519000 0.663777 -0.362996 13 1 0 -3.442777 -1.256719 -0.350190 14 1 0 -1.592266 -1.253591 -0.377138 15 1 0 -3.441749 1.258960 -0.349465 16 1 0 -1.591238 1.254334 -0.376407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 1.097711 2.130124 0.000000 4 H 1.098084 2.142730 1.851457 0.000000 5 H 2.114886 1.105275 2.465495 3.115213 0.000000 6 C 2.477973 1.449598 3.474286 2.792243 2.157011 7 C 3.006031 2.477975 4.102029 2.802265 3.404078 8 H 3.404075 2.157011 4.287066 3.865000 2.366908 9 H 4.102027 3.474287 5.196775 3.862505 4.287069 10 H 2.802272 2.792248 3.862513 2.211196 3.865005 11 C 3.635042 4.261022 4.066234 3.093587 5.073513 12 C 4.147040 4.480762 4.839810 3.535572 5.373850 13 H 4.440374 5.209713 4.672634 3.883984 5.968112 14 H 2.665463 3.376885 3.005224 2.323792 4.123012 15 H 5.222621 5.548451 5.907930 4.543549 6.447555 16 H 3.826254 3.877665 4.696934 3.307771 4.788890 6 7 8 9 10 6 C 0.000000 7 C 1.335222 0.000000 8 H 1.105275 2.114885 0.000000 9 H 2.130124 1.097711 2.465493 0.000000 10 H 2.142730 1.098083 3.115213 1.851455 0.000000 11 C 4.480724 4.147383 5.373315 4.839818 3.536785 12 C 4.260670 3.634947 5.072763 4.065818 3.094266 13 H 5.548474 5.223015 6.447037 5.907961 4.544808 14 H 3.877856 3.826878 4.788566 4.697247 3.309233 15 H 5.209253 4.440082 5.967256 4.671970 3.884388 16 H 3.376348 2.665093 4.122202 3.004611 2.324076 11 12 13 14 15 11 C 0.000000 12 C 1.326059 0.000000 13 H 1.098131 2.131157 0.000000 14 H 1.099853 2.129633 1.850709 0.000000 15 H 2.131157 1.098131 2.515678 3.119978 0.000000 16 H 2.129633 1.099855 3.119979 2.507926 1.850713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3704605 1.6651337 1.2855204 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 129.7907042323 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.746632198424E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 0.000142264 0.000001048 0.000058570 2 6 0.000070244 -0.000000086 -0.000028343 3 1 0.000011506 0.000000082 0.000004597 4 1 0.000017848 0.000000124 0.000011703 5 1 0.000000161 -0.000000036 -0.000009053 6 6 0.000069746 0.000000102 -0.000028838 7 6 0.000142301 -0.000001110 0.000058680 8 1 0.000000011 0.000000042 -0.000009204 9 1 0.000011441 -0.000000087 0.000004538 10 1 0.000017964 -0.000000134 0.000011828 11 6 -0.000207635 -0.000003257 -0.000031817 12 6 -0.000206993 0.000003303 -0.000031414 13 1 -0.000013014 0.000002012 -0.000055321 14 1 -0.000021516 0.000002074 0.000049633 15 1 -0.000012913 -0.000001907 -0.000055256 16 1 -0.000021416 -0.000002171 0.000049697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207635 RMS 0.000057823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000428 Magnitude of corrector gradient = 0.0004044967 Magnitude of analytic gradient = 0.0004006104 Magnitude of difference = 0.0000147380 Angle between gradients (degrees)= 2.0236 Pt 85 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000950 at pt 190 Maximum DWI gradient std dev = 1.111283756 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 14.96577 # 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 0.914016 -1.503191 0.528811 2 6 0 1.742003 -0.725344 -0.172807 3 1 0 0.966229 -2.598588 0.480347 4 1 0 0.136860 -1.105460 1.194860 5 1 0 2.507182 -1.184320 -0.825126 6 6 0 1.742215 0.724257 -0.173172 7 6 0 0.915059 1.502702 0.528762 8 1 0 2.507005 1.182680 -0.826339 9 1 0 0.967566 2.598059 0.479712 10 1 0 0.138369 1.105542 1.195693 11 6 0 -2.534915 -0.662279 -0.365908 12 6 0 -2.534318 0.663778 -0.365491 13 1 0 -3.458740 -1.256789 -0.390741 14 1 0 -1.606857 -1.253446 -0.341756 15 1 0 -3.457608 1.259133 -0.389950 16 1 0 -1.605725 1.254094 -0.340959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335244 0.000000 3 H 1.097711 2.130136 0.000000 4 H 1.098080 2.142775 1.851434 0.000000 5 H 2.114947 1.105296 2.465552 3.115283 0.000000 6 C 2.477946 1.449601 3.474268 2.792229 2.157055 7 C 3.005893 2.477948 4.101895 2.802105 3.404110 8 H 3.404107 2.157055 4.287120 3.865025 2.367001 9 H 4.101893 3.474269 5.196647 3.862327 4.287122 10 H 2.802114 2.792235 3.862337 2.211003 3.865030 11 C 3.660981 4.281740 4.089432 3.125827 5.089809 12 C 4.169717 4.500412 4.859249 3.563719 5.389198 13 H 4.475186 5.232367 4.705270 3.932604 5.982154 14 H 2.678631 3.394452 3.017621 2.328870 4.142915 15 H 5.252204 5.569672 5.933781 4.585098 6.460538 16 H 3.835129 3.892779 4.704534 3.311018 4.805859 6 7 8 9 10 6 C 0.000000 7 C 1.335244 0.000000 8 H 1.105297 2.114948 0.000000 9 H 2.130135 1.097711 2.465551 0.000000 10 H 2.142777 1.098081 3.115285 1.851434 0.000000 11 C 4.500386 4.170120 5.388583 4.859244 3.565142 12 C 4.281283 3.660831 5.088868 4.088888 3.126613 13 H 5.569723 5.252656 6.459944 5.933779 4.586564 14 H 3.893073 3.835911 4.805559 4.704950 3.312761 15 H 5.231753 4.474770 5.981044 4.704381 3.933052 16 H 3.393756 2.678166 4.141888 3.016881 2.329212 11 12 13 14 15 11 C 0.000000 12 C 1.326057 0.000000 13 H 1.098868 2.131612 0.000000 14 H 1.100615 2.129905 1.852534 0.000000 15 H 2.131610 1.098867 2.515923 3.121001 0.000000 16 H 2.129907 1.100619 3.121006 2.507540 1.852538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644930 1.6467674 1.2750944 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 129.6267397846 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.746293047873E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=7.06D-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 0.000116181 0.000020503 0.000029036 2 6 0.000042534 -0.000017411 -0.000010722 3 1 0.000008579 0.000001057 0.000003156 4 1 0.000023950 -0.000003415 -0.000004649 5 1 -0.000012200 0.000004277 0.000004795 6 6 0.000041857 0.000017938 -0.000011202 7 6 0.000116158 -0.000020983 0.000029152 8 1 -0.000012898 -0.000004529 0.000005088 9 1 0.000008443 -0.000001105 0.000003141 10 1 0.000024649 0.000003631 -0.000005021 11 6 -0.000159364 -0.000395657 -0.000018201 12 6 -0.000157664 0.000395695 -0.000017548 13 1 0.000492396 0.000231142 -0.000035136 14 1 -0.000511838 0.000224547 0.000031692 15 1 0.000491725 -0.000230909 -0.000035200 16 1 -0.000512507 -0.000224780 0.000031617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512507 RMS 0.000183761 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 = 0.000000808 at pt 252 Maximum DWI gradient std dev = 0.873592595 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 0.913508 -1.503191 0.528564 2 6 0 1.741580 -0.725344 -0.172910 3 1 0 0.965655 -2.598588 0.480035 4 1 0 0.136368 -1.105449 1.194590 5 1 0 2.506796 -1.184320 -0.825146 6 6 0 1.741795 0.724257 -0.173272 7 6 0 0.914551 1.502704 0.528514 8 1 0 2.506630 1.182680 -0.826345 9 1 0 0.966996 2.598060 0.479405 10 1 0 0.137869 1.105531 1.195412 11 6 0 -2.534012 -0.662279 -0.365558 12 6 0 -2.533417 0.663777 -0.365142 13 1 0 -3.456849 -1.256770 -0.394267 14 1 0 -1.606958 -1.253470 -0.337632 15 1 0 -3.455720 1.259113 -0.393479 16 1 0 -1.605829 1.254116 -0.336838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 H 1.097710 2.130127 0.000000 4 H 1.098060 2.142718 1.851423 0.000000 5 H 2.114894 1.105273 2.465516 3.115202 0.000000 6 C 2.477935 1.449601 3.474263 2.792180 2.157043 7 C 3.005896 2.477937 4.101897 2.802087 3.404077 8 H 3.404074 2.157043 4.287099 3.864952 2.367001 9 H 4.101895 3.474264 5.196649 3.862307 4.287102 10 H 2.802095 2.792185 3.862317 2.210981 3.864957 11 C 3.659506 4.280394 4.088030 3.124323 5.088566 12 C 4.168424 4.499134 4.858071 3.562399 5.388026 13 H 4.473518 5.230208 4.703554 3.931740 5.979630 14 H 2.676828 3.393929 3.016000 2.325683 4.143118 15 H 5.250776 5.567643 5.932406 4.584345 6.458197 16 H 3.833892 3.892336 4.703524 3.308787 4.806049 6 7 8 9 10 6 C 0.000000 7 C 1.335221 0.000000 8 H 1.105273 2.114893 0.000000 9 H 2.130127 1.097710 2.465514 0.000000 10 H 2.142719 1.098059 3.115202 1.851421 0.000000 11 C 4.499109 4.168826 5.387418 4.858070 3.563808 12 C 4.279943 3.659359 5.087637 4.087494 3.125099 13 H 5.567693 5.251225 6.457607 5.932405 4.585798 14 H 3.892630 3.834672 4.805754 4.703943 3.310518 15 H 5.229601 4.473106 5.978531 4.702673 3.932181 16 H 3.393242 2.676368 4.142106 3.015273 2.326016 11 12 13 14 15 11 C 0.000000 12 C 1.326057 0.000000 13 H 1.098121 2.131214 0.000000 14 H 1.099871 2.129535 1.850761 0.000000 15 H 2.131214 1.098121 2.515883 3.119954 0.000000 16 H 2.129535 1.099873 3.119955 2.507587 1.850765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648045 1.6479101 1.2757524 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 129.6413252670 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optimfc2_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) = 0.746273396113E-01 A.U. after 9 cycles NFock= 8 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 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 0.000111875 0.000000751 0.000045562 2 6 0.000054457 -0.000000099 -0.000022353 3 1 0.000009134 0.000000059 0.000003657 4 1 0.000013979 0.000000068 0.000008962 5 1 0.000000044 -0.000000010 -0.000007006 6 6 0.000053875 0.000000130 -0.000022918 7 6 0.000111884 -0.000000814 0.000045685 8 1 -0.000000129 0.000000017 -0.000007178 9 1 0.000009055 -0.000000063 0.000003588 10 1 0.000014110 -0.000000078 0.000009104 11 6 -0.000162658 -0.000005123 -0.000024425 12 6 -0.000161929 0.000005157 -0.000023988 13 1 -0.000004759 0.000003147 -0.000044364 14 1 -0.000022201 0.000003064 0.000039950 15 1 -0.000004647 -0.000003039 -0.000044295 16 1 -0.000022088 -0.000003167 0.000040019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162658 RMS 0.000045423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000629 Magnitude of corrector gradient = 0.0003194316 Magnitude of analytic gradient = 0.0003147002 Magnitude of difference = 0.0000208314 Angle between gradients (degrees)= 3.6667 Pt 86 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000955 at pt 234 Maximum DWI gradient std dev = 1.195641851 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 = 0.24911 NET REACTION COORDINATE UP TO THIS POINT = 15.21488 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001271 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 -15.21488 2 -0.03699 -14.96577 3 -0.03695 -14.71651 4 -0.03690 -14.46718 5 -0.03684 -14.21780 6 -0.03678 -13.96840 7 -0.03671 -13.71899 8 -0.03664 -13.46957 9 -0.03656 -13.22013 10 -0.03648 -12.97070 11 -0.03639 -12.72125 12 -0.03630 -12.47181 13 -0.03620 -12.22236 14 -0.03610 -11.97290 15 -0.03600 -11.72344 16 -0.03589 -11.47398 17 -0.03577 -11.22453 18 -0.03565 -10.97508 19 -0.03552 -10.72565 20 -0.03539 -10.47623 21 -0.03525 -10.22681 22 -0.03510 -9.97738 23 -0.03494 -9.72794 24 -0.03478 -9.47848 25 -0.03462 -9.22901 26 -0.03445 -8.97954 27 -0.03427 -8.73008 28 -0.03409 -8.48063 29 -0.03391 -8.23117 30 -0.03372 -7.98172 31 -0.03353 -7.73227 32 -0.03333 -7.48281 33 -0.03313 -7.23335 34 -0.03291 -6.98388 35 -0.03269 -6.73441 36 -0.03245 -6.48495 37 -0.03221 -6.23548 38 -0.03195 -5.98601 39 -0.03168 -5.73655 40 -0.03139 -5.48709 41 -0.03108 -5.23765 42 -0.03075 -4.98821 43 -0.03039 -4.73879 44 -0.02999 -4.48939 45 -0.02954 -4.24001 46 -0.02904 -3.99064 47 -0.02846 -3.74127 48 -0.02777 -3.49188 49 -0.02697 -3.24248 50 -0.02600 -2.99305 51 -0.02485 -2.74359 52 -0.02348 -2.49412 53 -0.02187 -2.24465 54 -0.01997 -1.99519 55 -0.01778 -1.74574 56 -0.01528 -1.49631 57 -0.01247 -1.24691 58 -0.00943 -0.99754 59 -0.00628 -0.74817 60 -0.00329 -0.49881 61 -0.00096 -0.24945 62 0.00000 0.00000 63 -0.00115 0.24951 64 -0.00471 0.49895 65 -0.01035 0.74839 66 -0.01756 0.99783 67 -0.02585 1.24726 68 -0.03490 1.49670 69 -0.04450 1.74615 70 -0.05446 1.99561 71 -0.06460 2.24507 72 -0.07473 2.49454 73 -0.08460 2.74402 74 -0.09391 2.99349 75 -0.10231 3.24296 76 -0.10940 3.49239 77 -0.11475 3.74169 78 -0.11804 3.98979 79 -0.11953 4.22844 80 -0.12039 4.47530 81 -0.12107 4.72470 82 -0.12159 4.97419 83 -0.12199 5.22369 84 -0.12228 5.47318 85 -0.12248 5.72268 86 -0.12260 5.97219 87 -0.12265 6.22175 -------------------------------------------------------------------------- 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 0.913508 -1.503191 0.528564 2 6 0 1.741580 -0.725344 -0.172910 3 1 0 0.965655 -2.598588 0.480035 4 1 0 0.136368 -1.105449 1.194590 5 1 0 2.506796 -1.184320 -0.825146 6 6 0 1.741795 0.724257 -0.173272 7 6 0 0.914551 1.502704 0.528514 8 1 0 2.506630 1.182680 -0.826345 9 1 0 0.966996 2.598060 0.479405 10 1 0 0.137869 1.105531 1.195412 11 6 0 -2.534012 -0.662279 -0.365558 12 6 0 -2.533417 0.663777 -0.365142 13 1 0 -3.456849 -1.256770 -0.394267 14 1 0 -1.606958 -1.253470 -0.337632 15 1 0 -3.455720 1.259113 -0.393479 16 1 0 -1.605829 1.254116 -0.336838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 H 1.097710 2.130127 0.000000 4 H 1.098060 2.142718 1.851423 0.000000 5 H 2.114894 1.105273 2.465516 3.115202 0.000000 6 C 2.477935 1.449601 3.474263 2.792180 2.157043 7 C 3.005896 2.477937 4.101897 2.802087 3.404077 8 H 3.404074 2.157043 4.287099 3.864952 2.367001 9 H 4.101895 3.474264 5.196649 3.862307 4.287102 10 H 2.802095 2.792185 3.862317 2.210981 3.864957 11 C 3.659506 4.280394 4.088030 3.124323 5.088566 12 C 4.168424 4.499134 4.858071 3.562399 5.388026 13 H 4.473518 5.230208 4.703554 3.931740 5.979630 14 H 2.676828 3.393929 3.016000 2.325683 4.143118 15 H 5.250776 5.567643 5.932406 4.584345 6.458197 16 H 3.833892 3.892336 4.703524 3.308787 4.806049 6 7 8 9 10 6 C 0.000000 7 C 1.335221 0.000000 8 H 1.105273 2.114893 0.000000 9 H 2.130127 1.097710 2.465514 0.000000 10 H 2.142719 1.098059 3.115202 1.851421 0.000000 11 C 4.499109 4.168826 5.387418 4.858070 3.563808 12 C 4.279943 3.659359 5.087637 4.087494 3.125099 13 H 5.567693 5.251225 6.457607 5.932405 4.585798 14 H 3.892630 3.834672 4.805754 4.703943 3.310518 15 H 5.229601 4.473106 5.978531 4.702673 3.932181 16 H 3.393242 2.676368 4.142106 3.015273 2.326016 11 12 13 14 15 11 C 0.000000 12 C 1.326057 0.000000 13 H 1.098121 2.131214 0.000000 14 H 1.099871 2.129535 1.850761 0.000000 15 H 2.131214 1.098121 2.515883 3.119954 0.000000 16 H 2.129535 1.099873 3.119955 2.507587 1.850765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648045 1.6479101 1.2757524 ********************************************************************** 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 4.211700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135208 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886964 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885689 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135205 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.211702 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879815 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885692 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221210 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221211 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892124 0.000000 0.000000 0.000000 14 H 0.000000 0.887290 0.000000 0.000000 15 H 0.000000 0.000000 0.892123 0.000000 16 H 0.000000 0.000000 0.000000 0.887287 Mulliken charges: 1 1 C -0.211700 2 C -0.135208 3 H 0.113036 4 H 0.114311 5 H 0.120184 6 C -0.135205 7 C -0.211702 8 H 0.120185 9 H 0.113036 10 H 0.114308 11 C -0.221210 12 C -0.221211 13 H 0.107876 14 H 0.112710 15 H 0.107877 16 H 0.112713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015647 2 C -0.015024 6 C -0.015020 7 C 0.015642 11 C -0.000623 12 C -0.000621 APT charges: 1 1 C -0.211700 2 C -0.135208 3 H 0.113036 4 H 0.114311 5 H 0.120184 6 C -0.135205 7 C -0.211702 8 H 0.120185 9 H 0.113036 10 H 0.114308 11 C -0.221210 12 C -0.221211 13 H 0.107876 14 H 0.112710 15 H 0.107877 16 H 0.112713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015647 2 C -0.015024 6 C -0.015020 7 C 0.015642 11 C -0.000623 12 C -0.000621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0272 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296413252670D+02 E-N=-2.152989822617D+02 KE=-2.113327089511D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.406 0.009 56.845 -13.898 0.010 19.557 This type of calculation cannot be archived. THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:39:14 2013.