Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8264. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Di els-Alder Long.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=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=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=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=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=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 0.37798 1.41067 0.50964 H 0.06286 1.04036 1.48022 H 0.26308 2.48095 0.40074 C 1.25942 0.70692 -0.28511 H 1.84488 1.22483 -1.0443 C 1.26115 -0.70418 -0.28495 C 0.38125 -1.40986 0.50975 H 0.2689 -2.48043 0.4011 H 1.8481 -1.22084 -1.04385 H 0.06474 -1.04002 1.48004 C -1.45565 -0.69247 -0.25426 C -1.45735 0.68931 -0.25383 H -1.29108 -1.24424 -1.1719 H -1.98236 -1.2495 0.51042 H -1.98551 1.24448 0.51121 H -1.2944 1.24206 -1.17117 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 = 500 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 0.377975 1.410668 0.509643 2 1 0 0.062857 1.040363 1.480215 3 1 0 0.263082 2.480947 0.400736 4 6 0 1.259416 0.706918 -0.285105 5 1 0 1.844883 1.224832 -1.044296 6 6 0 1.261154 -0.704177 -0.284947 7 6 0 0.381252 -1.409857 0.509749 8 1 0 0.268900 -2.480425 0.401100 9 1 0 1.848101 -1.220840 -1.043849 10 1 0 0.064743 -1.040023 1.480035 11 6 0 -1.455651 -0.692466 -0.254261 12 6 0 -1.457348 0.689306 -0.253827 13 1 0 -1.291084 -1.244236 -1.171898 14 1 0 -1.982360 -1.249497 0.510415 15 1 0 -1.985508 1.244476 0.511210 16 1 0 -1.294395 1.242056 -1.171173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081923 1.811256 0.000000 4 C 1.379792 2.158540 2.147147 0.000000 5 H 2.145013 3.095610 2.483553 1.089669 0.000000 6 C 2.425685 2.755927 3.407539 1.411096 2.153701 7 C 2.820527 2.654573 3.894124 2.425634 3.390997 8 H 3.894135 3.688210 4.961375 3.407514 4.278063 9 H 3.391083 3.830279 4.278123 2.153716 2.445674 10 H 2.654366 2.080387 3.688015 2.755860 3.830237 11 C 2.892906 2.883916 3.667917 3.054638 3.897911 12 C 2.114630 2.332631 2.568717 2.717001 3.437493 13 H 3.558350 3.753166 4.331928 3.331434 3.993353 14 H 3.556355 3.219765 4.355485 3.869047 4.815311 15 H 2.369319 2.275177 2.568506 3.384172 4.134233 16 H 2.377056 2.985410 2.536037 2.755620 3.141888 6 7 8 9 10 6 C 0.000000 7 C 1.379766 0.000000 8 H 2.147158 1.081917 0.000000 9 H 1.089670 2.145004 2.483608 0.000000 10 H 2.158554 1.085546 1.811226 3.095650 0.000000 11 C 2.717004 2.114846 2.569119 3.437645 2.332419 12 C 3.054999 2.893092 3.668250 3.898562 2.883334 13 H 2.755406 2.377409 2.536934 3.141883 2.985418 14 H 3.383838 2.369046 2.568133 4.133883 2.274791 15 H 3.869358 3.556268 4.355384 4.815864 3.218864 16 H 3.332274 3.558923 4.332759 3.994665 3.752872 11 12 13 14 15 11 C 0.000000 12 C 1.381773 0.000000 13 H 1.083324 2.146877 0.000000 14 H 1.082791 2.149107 1.818809 0.000000 15 H 2.149055 1.082797 3.083628 2.493975 0.000000 16 H 2.146883 1.083333 2.486294 3.083646 1.818806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992136 3.8661020 2.4555854 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469739756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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(RPM6) = 0.112860205296 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850783 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280320 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280355 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 0.856139 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856134 Mulliken charges: 1 1 C -0.268414 2 H 0.149203 3 H 0.134659 4 C -0.153943 5 H 0.137506 6 C -0.153852 7 C -0.268500 8 H 0.134667 9 H 0.137501 10 H 0.149217 11 C -0.280320 12 C -0.280355 13 H 0.143861 14 H 0.137454 15 H 0.137449 16 H 0.143866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C -0.016437 6 C -0.016351 7 C 0.015383 11 C 0.000995 12 C 0.000961 APT charges: 1 1 C -0.268414 2 H 0.149203 3 H 0.134659 4 C -0.153943 5 H 0.137506 6 C -0.153852 7 C -0.268500 8 H 0.134667 9 H 0.137501 10 H 0.149217 11 C -0.280320 12 C -0.280355 13 H 0.143861 14 H 0.137454 15 H 0.137449 16 H 0.143866 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 4 C -0.016437 6 C -0.016351 7 C 0.015383 11 C 0.000995 12 C 0.000961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1477 Tot= 0.5518 N-N= 1.440469739756D+02 E-N=-2.461438642074D+02 KE=-2.102705366341D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.010 60.151 -7.645 -0.009 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030892 -0.000012100 -0.000011290 2 1 0.000006382 0.000000804 0.000003833 3 1 0.000000421 -0.000001238 -0.000000300 4 6 -0.000024965 0.000038205 0.000015182 5 1 0.000004789 0.000002434 0.000004524 6 6 -0.000023624 -0.000028227 0.000009864 7 6 0.000020920 0.000009339 -0.000006033 8 1 -0.000000106 0.000001836 -0.000005253 9 1 0.000001585 -0.000001600 0.000001893 10 1 0.000018857 -0.000002942 0.000015507 11 6 -0.000004978 0.000033053 -0.000005626 12 6 -0.000003929 -0.000041207 -0.000012138 13 1 -0.000005444 -0.000002500 -0.000000189 14 1 -0.000013120 0.000003020 -0.000006702 15 1 -0.000000121 0.000001573 -0.000002287 16 1 -0.000007558 -0.000000451 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041207 RMS 0.000014175 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 0.2614 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 0.334108 1.405757 0.509371 2 1 0 0.049587 1.044248 1.493466 3 1 0 0.231305 2.477726 0.401543 4 6 0 1.234468 0.701049 -0.283097 5 1 0 1.823535 1.227463 -1.033356 6 6 0 1.236191 -0.698360 -0.282941 7 6 0 0.337381 -1.405043 0.509475 8 1 0 0.237103 -2.477268 0.401900 9 1 0 1.826744 -1.223511 -1.032919 10 1 0 0.051483 -1.043927 1.493300 11 6 0 -1.466058 -0.699778 -0.243514 12 6 0 -1.467765 0.696597 -0.243080 13 1 0 -1.327700 -1.241619 -1.171893 14 1 0 -2.019200 -1.246866 0.510314 15 1 0 -2.022323 1.241767 0.511109 16 1 0 -1.331018 1.239351 -1.171177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086316 0.000000 3 H 1.082272 1.811125 0.000000 4 C 1.391139 2.162846 2.152127 0.000000 5 H 2.151787 3.092780 2.481389 1.089496 0.000000 6 C 2.422565 2.756870 3.400858 1.399410 2.148696 7 C 2.810802 2.655200 3.885717 2.422510 3.393976 8 H 3.885723 3.691579 4.954998 3.400831 4.278056 9 H 3.394065 3.831923 4.278115 2.148710 2.450977 10 H 2.654985 2.088176 3.691383 2.756806 3.831889 11 C 2.870664 2.890658 3.659736 3.042486 3.893524 12 C 2.077460 2.332126 2.544563 2.702533 3.426224 13 H 3.549205 3.771769 4.328940 3.335958 4.005726 14 H 3.546050 3.239702 4.353066 3.874303 4.824089 15 H 2.362131 2.301489 2.572632 3.395559 4.144418 16 H 2.371620 3.007400 2.539267 2.767701 3.157585 6 7 8 9 10 6 C 0.000000 7 C 1.391108 0.000000 8 H 2.152138 1.082264 0.000000 9 H 1.089497 2.151775 2.481445 0.000000 10 H 2.162864 1.086302 1.811098 3.092827 0.000000 11 C 2.702537 2.077688 2.544954 3.426369 2.331929 12 C 3.042839 2.870851 3.660054 3.894156 2.890079 13 H 2.767472 2.371962 2.540130 3.157556 3.007404 14 H 3.395243 2.361883 2.572265 4.144080 2.301124 15 H 3.874599 3.545957 4.352948 4.824618 3.238791 16 H 3.336802 3.549784 4.329761 4.007027 3.771486 11 12 13 14 15 11 C 0.000000 12 C 1.396375 0.000000 13 H 1.083799 2.153832 0.000000 14 H 1.083295 2.156091 1.818796 0.000000 15 H 2.156034 1.083304 3.079319 2.488635 0.000000 16 H 2.153837 1.083810 2.480972 3.079331 1.818789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150157 3.9045625 2.4736048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644520113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.050552 -0.000054 0.008198 Rot= 1.000000 0.000000 0.000047 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(RPM6) = 0.111553195551 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 -0.015779072 -0.003699021 -0.003225211 2 1 0.001155175 0.000425839 0.000481911 3 1 -0.000255860 -0.000205770 -0.000173413 4 6 0.002117580 -0.005654061 -0.002594103 5 1 0.000446404 0.000184373 0.000572671 6 6 0.002105123 0.005669351 -0.002600508 7 6 -0.015792351 0.003660033 -0.003222043 8 1 -0.000257756 0.000206050 -0.000178876 9 1 0.000442649 -0.000182169 0.000569338 10 1 0.001168801 -0.000424920 0.000494716 11 6 0.014000316 -0.008109252 0.005651676 12 6 0.013987539 0.008132041 0.005645538 13 1 -0.000863181 0.000316888 -0.000223060 14 1 -0.000812488 0.000325825 -0.000489427 15 1 -0.000797383 -0.000322625 -0.000484918 16 1 -0.000865497 -0.000322582 -0.000224293 ------------------------------------------------------------------- Cartesian Forces: Max 0.015792351 RMS 0.005059713 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 = 0.000020150 at pt 45 Maximum DWI gradient std dev = 0.028378173 at pt 34 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 0.316840 1.401717 0.505575 2 1 0 0.064422 1.049342 1.502081 3 1 0 0.228408 2.475470 0.399387 4 6 0 1.236743 0.694899 -0.285892 5 1 0 1.829973 1.230277 -1.025961 6 6 0 1.238445 -0.692195 -0.285742 7 6 0 0.320101 -1.401040 0.505684 8 1 0 0.234165 -2.475006 0.399677 9 1 0 1.833125 -1.226292 -1.025574 10 1 0 0.066477 -1.049033 1.502011 11 6 0 -1.450625 -0.708418 -0.237248 12 6 0 -1.452343 0.705261 -0.236825 13 1 0 -1.339150 -1.238342 -1.176339 14 1 0 -2.031211 -1.243514 0.504850 15 1 0 -2.034177 1.238434 0.505688 16 1 0 -1.342493 1.236009 -1.175652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086695 0.000000 3 H 1.082609 1.810157 0.000000 4 C 1.404362 2.167213 2.157957 0.000000 5 H 2.159760 3.088835 2.479341 1.089153 0.000000 6 C 2.420745 2.758186 3.394654 1.387095 2.143298 7 C 2.802759 2.657546 3.879051 2.420699 3.398453 8 H 3.879050 3.696638 4.950479 3.394623 4.278805 9 H 3.398524 3.833518 4.278863 2.143309 2.456571 10 H 2.657394 2.098376 3.696502 2.758155 3.833513 11 C 2.851033 2.900061 3.655352 3.032097 3.891392 12 C 2.041132 2.332973 2.522564 2.689554 3.416428 13 H 3.541334 3.791760 4.328111 3.341488 4.019954 14 H 3.537032 3.262413 4.352912 3.881011 4.834436 15 H 2.356681 2.330810 2.580862 3.408952 4.156642 16 H 2.367989 3.030596 2.546516 2.781535 3.176001 6 7 8 9 10 6 C 0.000000 7 C 1.404341 0.000000 8 H 2.157960 1.082601 0.000000 9 H 1.089153 2.159752 2.479375 0.000000 10 H 2.167235 1.086694 1.810154 3.088876 0.000000 11 C 2.689556 2.041358 2.522899 3.416528 2.332946 12 C 3.032428 2.851207 3.655617 3.891956 2.899640 13 H 2.781265 2.368287 2.547250 3.175879 3.030707 14 H 3.408760 2.356583 2.580612 4.156391 2.330761 15 H 3.881204 3.536870 4.352729 4.834839 3.261582 16 H 3.342328 3.541911 4.328873 4.021194 3.791635 11 12 13 14 15 11 C 0.000000 12 C 1.413680 0.000000 13 H 1.084037 2.161733 0.000000 14 H 1.083567 2.163999 1.818068 0.000000 15 H 2.163960 1.083573 3.073548 2.481950 0.000000 16 H 2.161734 1.084047 2.474353 3.073508 1.818059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260195 3.9382897 2.4886467 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405504976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000203 0.000000 0.000166 Rot= 1.000000 -0.000001 0.000054 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(RPM6) = 0.107299486896 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-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 -0.032884300 -0.007891061 -0.007418243 2 1 0.002353286 0.000873528 0.001117925 3 1 -0.000490029 -0.000407227 -0.000359475 4 6 0.004044419 -0.010438938 -0.005161976 5 1 0.001043701 0.000454551 0.001255936 6 6 0.004013398 0.010455066 -0.005168052 7 6 -0.032898410 0.007818718 -0.007417757 8 1 -0.000494175 0.000407010 -0.000362979 9 1 0.001040637 -0.000450846 0.001252549 10 1 0.002361265 -0.000870557 0.001120422 11 6 0.029489549 -0.016226490 0.012079220 12 6 0.029464085 0.016284241 0.012068882 13 1 -0.001760663 0.000633367 -0.000541005 14 1 -0.001764198 0.000645916 -0.000962701 15 1 -0.001756357 -0.000646853 -0.000959963 16 1 -0.001762210 -0.000640426 -0.000542783 ------------------------------------------------------------------- Cartesian Forces: Max 0.032898410 RMS 0.010505428 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 = 0.000013459 at pt 17 Maximum DWI gradient std dev = 0.010491267 at pt 17 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # 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 0.299469 1.397602 0.501549 2 1 0 0.078924 1.054680 1.509614 3 1 0 0.225380 2.473124 0.397157 4 6 0 1.238851 0.689546 -0.288618 5 1 0 1.836918 1.233354 -1.017922 6 6 0 1.240537 -0.686834 -0.288470 7 6 0 0.302723 -1.396964 0.501656 8 1 0 0.231114 -2.472661 0.397428 9 1 0 1.840055 -1.229345 -1.017552 10 1 0 0.081018 -1.054348 1.509564 11 6 0 -1.435017 -0.716923 -0.230817 12 6 0 -1.436750 0.713797 -0.230398 13 1 0 -1.350027 -1.234512 -1.180140 14 1 0 -2.042638 -1.239641 0.499185 15 1 0 -2.045557 1.234548 0.500034 16 1 0 -1.353381 1.232139 -1.179465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087396 0.000000 3 H 1.083113 1.808589 0.000000 4 C 1.417090 2.170804 2.162998 0.000000 5 H 2.167837 3.083976 2.477202 1.088714 0.000000 6 C 2.419631 2.759587 3.389095 1.376381 2.138899 7 C 2.794568 2.660192 3.872271 2.419585 3.403153 8 H 3.872267 3.701656 4.945789 3.389063 4.279763 9 H 3.403222 3.834699 4.279819 2.138909 2.462701 10 H 2.660051 2.109029 3.701533 2.759565 3.834703 11 C 2.831258 2.908555 3.650709 3.021765 3.889560 12 C 2.004444 2.332619 2.500347 2.676344 3.406910 13 H 3.532272 3.810128 4.326239 3.346506 4.034017 14 H 3.527113 3.284189 4.351889 3.887230 4.844406 15 H 2.350689 2.359031 2.588786 3.421452 4.168670 16 H 2.363282 3.051907 2.553090 2.794222 3.194386 6 7 8 9 10 6 C 0.000000 7 C 1.417068 0.000000 8 H 2.163001 1.083105 0.000000 9 H 1.088715 2.167829 2.477236 0.000000 10 H 2.170824 1.087390 1.808587 3.084015 0.000000 11 C 2.676345 2.004673 2.500660 3.406997 2.332626 12 C 3.022087 2.831427 3.650952 3.890098 2.908165 13 H 2.793931 2.363559 2.553770 3.194227 3.052025 14 H 3.421291 2.350632 2.588560 4.168441 2.359049 15 H 3.887399 3.526936 4.351685 4.844772 3.283370 16 H 3.347348 3.532850 4.326980 4.035238 3.810039 11 12 13 14 15 11 C 0.000000 12 C 1.430721 0.000000 13 H 1.084590 2.169202 0.000000 14 H 1.084130 2.171476 1.816554 0.000000 15 H 2.171438 1.084140 3.066432 2.474191 0.000000 16 H 2.169203 1.084600 2.466653 3.066372 1.816544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372622 3.9731278 2.5035394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269165205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 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(RPM6) = 0.100380651429 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-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 -0.046252012 -0.011472243 -0.011339649 2 1 0.003171492 0.001238864 0.001419679 3 1 -0.000731040 -0.000572994 -0.000531557 4 6 0.004991467 -0.012401160 -0.006879197 5 1 0.001587219 0.000717424 0.001898976 6 6 0.004956162 0.012419005 -0.006885725 7 6 -0.046272055 0.011369653 -0.011344150 8 1 -0.000736025 0.000572372 -0.000535035 9 1 0.001584578 -0.000712165 0.001895714 10 1 0.003178691 -0.001233005 0.001423495 11 6 0.041968208 -0.021896144 0.017448479 12 6 0.041930590 0.021981882 0.017437090 13 1 -0.002316560 0.000959875 -0.000664777 14 1 -0.002375858 0.000976486 -0.001339033 15 1 -0.002366802 -0.000979295 -0.001337289 16 1 -0.002318054 -0.000968555 -0.000667021 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272055 RMS 0.014729813 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 = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006504777 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # 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 0.282004 1.393211 0.497071 2 1 0 0.092682 1.060119 1.515883 3 1 0 0.221868 2.470558 0.394657 4 6 0 1.240601 0.685200 -0.291142 5 1 0 1.844308 1.236763 -1.009133 6 6 0 1.242276 -0.682482 -0.290997 7 6 0 0.285250 -1.392611 0.497176 8 1 0 0.227580 -2.470099 0.394914 9 1 0 1.847436 -1.232730 -1.008776 10 1 0 0.094805 -1.059761 1.515849 11 6 0 -1.419056 -0.724977 -0.224135 12 6 0 -1.420804 0.721883 -0.223721 13 1 0 -1.359948 -1.230156 -1.183087 14 1 0 -2.053100 -1.235233 0.493450 15 1 0 -2.055981 1.230127 0.494306 16 1 0 -1.363307 1.227746 -1.182422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088472 0.000000 3 H 1.083874 1.806426 0.000000 4 C 1.428799 2.173390 2.166943 0.000000 5 H 2.175757 3.078166 2.474912 1.088207 0.000000 6 C 2.419023 2.760985 3.384230 1.367682 2.135805 7 C 2.785824 2.662843 3.865049 2.418975 3.407821 8 H 3.865043 3.706374 4.940660 3.384198 4.280886 9 H 3.407890 3.835391 4.280939 2.135814 2.469495 10 H 2.662709 2.119881 3.706261 2.760970 3.835403 11 C 2.810777 2.915405 3.645131 3.011124 3.887698 12 C 1.967175 2.330507 2.477624 2.662511 3.397489 13 H 3.521504 3.826217 4.322812 3.350673 4.047618 14 H 3.515884 3.304299 4.349497 3.892572 4.853690 15 H 2.343668 2.385220 2.595610 3.432394 4.180027 16 H 2.356931 3.070644 2.558230 2.805187 3.212306 6 7 8 9 10 6 C 0.000000 7 C 1.428776 0.000000 8 H 2.166947 1.083865 0.000000 9 H 1.088209 2.175748 2.474946 0.000000 10 H 2.173413 1.088463 1.806427 3.078208 0.000000 11 C 2.662511 1.967405 2.477919 3.397565 2.330536 12 C 3.011438 2.810943 3.645357 3.888215 2.915035 13 H 2.804877 2.357191 2.558864 3.212118 3.070764 14 H 3.432257 2.343643 2.595401 4.179817 2.385285 15 H 3.892720 3.515697 4.349276 4.854027 3.303486 16 H 3.351517 3.522082 4.323536 4.048823 3.826153 11 12 13 14 15 11 C 0.000000 12 C 1.446862 0.000000 13 H 1.085490 2.175901 0.000000 14 H 1.085034 2.178173 1.814183 0.000000 15 H 2.178133 1.085046 3.057957 2.465362 0.000000 16 H 2.175902 1.085500 2.457905 3.057879 1.814172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499277 4.0103897 2.5188968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345074759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 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(RPM6) = 0.916071457511E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 -0.054789289 -0.014301535 -0.014757202 2 1 0.003502822 0.001461895 0.001368674 3 1 -0.001001803 -0.000721530 -0.000700426 4 6 0.004817188 -0.011837600 -0.007524698 5 1 0.001976970 0.000930203 0.002429488 6 6 0.004783961 0.011855099 -0.007531361 7 6 -0.054816683 0.014180329 -0.014764535 8 1 -0.001007305 0.000720321 -0.000703854 9 1 0.001974967 -0.000923893 0.002426359 10 1 0.003509997 -0.001455036 0.001372421 11 6 0.050527034 -0.024419370 0.021338465 12 6 0.050483133 0.024523455 0.021324309 13 1 -0.002450989 0.001247871 -0.000576651 14 1 -0.002533780 0.001269191 -0.001561794 15 1 -0.002524060 -0.001272071 -0.001560157 16 1 -0.002452163 -0.001257327 -0.000579037 ------------------------------------------------------------------- Cartesian Forces: Max 0.054816683 RMS 0.017435712 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 = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531783 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04506 # 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 0.264498 1.388535 0.492119 2 1 0 0.105395 1.065544 1.520770 3 1 0 0.217722 2.467752 0.391819 4 6 0 1.241963 0.681781 -0.293444 5 1 0 1.852016 1.240472 -0.999600 6 6 0 1.243628 -0.679058 -0.293301 7 6 0 0.267734 -1.387974 0.492221 8 1 0 0.223414 -2.467298 0.392064 9 1 0 1.855138 -1.236415 -0.999254 10 1 0 0.107544 -1.065161 1.520750 11 6 0 -1.402763 -0.732504 -0.217205 12 6 0 -1.404524 0.729444 -0.216795 13 1 0 -1.368636 -1.225323 -1.185084 14 1 0 -2.062288 -1.230339 0.487789 15 1 0 -2.065133 1.225222 0.488650 16 1 0 -1.372000 1.222878 -1.184428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089844 0.000000 3 H 1.084877 1.803700 0.000000 4 C 1.439461 2.174956 2.169873 0.000000 5 H 2.183429 3.071409 2.472484 1.087638 0.000000 6 C 2.418785 2.762258 3.379983 1.360840 2.133914 7 C 2.776510 2.665337 3.857357 2.418735 3.412361 8 H 3.857350 3.710645 4.935054 3.379950 4.282130 9 H 3.412431 3.835510 4.282180 2.133923 2.476889 10 H 2.665209 2.130706 3.710539 2.762248 3.835530 11 C 2.789571 2.920287 3.638478 3.000099 3.885662 12 C 1.929403 2.326361 2.454345 2.648026 3.388065 13 H 3.508901 3.839595 4.317634 3.353699 4.060438 14 H 3.503206 3.322195 4.345519 3.896743 4.861996 15 H 2.335351 2.408726 2.600901 3.441495 4.190367 16 H 2.348697 3.086349 2.561539 2.814150 3.229358 6 7 8 9 10 6 C 0.000000 7 C 1.439436 0.000000 8 H 2.169877 1.084867 0.000000 9 H 1.087639 2.183419 2.472521 0.000000 10 H 2.174982 1.089835 1.803704 3.071454 0.000000 11 C 2.648024 1.929634 2.454622 3.388132 2.326408 12 C 3.000407 2.789733 3.638688 3.886159 2.919934 13 H 2.813824 2.348939 2.562132 3.229145 3.086469 14 H 3.441380 2.335352 2.600705 4.190174 2.408830 15 H 3.896875 3.503010 4.345283 4.862308 3.321386 16 H 3.354546 3.509477 4.318342 4.061629 3.839552 11 12 13 14 15 11 C 0.000000 12 C 1.461949 0.000000 13 H 1.086657 2.181739 0.000000 14 H 1.086199 2.183996 1.810988 0.000000 15 H 2.183955 1.086211 3.048223 2.455563 0.000000 16 H 2.181740 1.086668 2.448204 3.048127 1.810975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643822 4.0503847 2.5348768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670638818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 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(RPM6) = 0.817302349563E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 -0.059499508 -0.016400190 -0.017598942 2 1 0.003463510 0.001560885 0.001104905 3 1 -0.001281855 -0.000846174 -0.000862517 4 6 0.003928540 -0.010022647 -0.007429382 5 1 0.002220681 0.001088495 0.002846373 6 6 0.003900197 0.010038259 -0.007435982 7 6 -0.059534270 0.016269415 -0.017608650 8 1 -0.001287648 0.000844308 -0.000865859 9 1 0.002219307 -0.001081539 0.002843445 10 1 0.003470626 -0.001554047 0.001108394 11 6 0.055859460 -0.024664888 0.023964058 12 6 0.055813176 0.024779762 0.023946716 13 1 -0.002277368 0.001473094 -0.000365023 14 1 -0.002363404 0.001497249 -0.001640799 15 1 -0.002353424 -0.001499456 -0.001639264 16 1 -0.002278019 -0.001482526 -0.000367471 ------------------------------------------------------------------- Cartesian Forces: Max 0.059534270 RMS 0.018977946 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 = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305164 at pt 35 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30632 # 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 0.247005 1.383602 0.486701 2 1 0 0.116849 1.070866 1.524252 3 1 0 0.212862 2.464713 0.388597 4 6 0 1.242934 0.679153 -0.295524 5 1 0 1.859936 1.244439 -0.989325 6 6 0 1.244591 -0.676426 -0.295383 7 6 0 0.250230 -1.383080 0.486801 8 1 0 0.218534 -2.464266 0.388830 9 1 0 1.863054 -1.240357 -0.988988 10 1 0 0.119021 -1.070459 1.524243 11 6 0 -1.386186 -0.739473 -0.210043 12 6 0 -1.387960 0.736447 -0.209639 13 1 0 -1.375907 -1.220077 -1.186115 14 1 0 -2.070006 -1.225030 0.482347 15 1 0 -2.072817 1.219908 0.483213 16 1 0 -1.379272 1.217601 -1.185468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091448 0.000000 3 H 1.086089 1.800484 0.000000 4 C 1.449137 2.175567 2.171933 0.000000 5 H 2.190791 3.063748 2.469937 1.087014 0.000000 6 C 2.418791 2.763314 3.376247 1.355580 2.133056 7 C 2.766684 2.667573 3.849227 2.418739 3.416717 8 H 3.849218 3.714388 4.928982 3.376214 4.283458 9 H 3.416787 3.835018 4.283505 2.133064 2.484798 10 H 2.667450 2.141326 3.714289 2.763309 3.835045 11 C 2.767709 2.923049 3.630720 2.988658 3.883361 12 C 1.891246 2.320057 2.430519 2.632919 3.378579 13 H 3.494467 3.850043 4.310635 3.355377 4.072253 14 H 3.489057 3.337520 4.339871 3.899560 4.869142 15 H 2.325593 2.429117 2.604385 3.448630 4.199466 16 H 2.338479 3.098789 2.562784 2.820973 3.245252 6 7 8 9 10 6 C 0.000000 7 C 1.449112 0.000000 8 H 2.171938 1.086079 0.000000 9 H 1.087015 2.190781 2.469976 0.000000 10 H 2.175594 1.091437 1.800490 3.063797 0.000000 11 C 2.632916 1.891475 2.430779 3.378638 2.320118 12 C 2.988961 2.767867 3.630916 3.883842 2.922712 13 H 2.820633 2.338704 2.563338 3.245017 3.098909 14 H 3.448534 2.325617 2.604201 4.199288 2.429255 15 H 3.899678 3.488854 4.339623 4.869431 3.336716 16 H 3.356225 3.495039 4.311327 4.073430 3.850018 11 12 13 14 15 11 C 0.000000 12 C 1.475920 0.000000 13 H 1.088027 2.186695 0.000000 14 H 1.087557 2.188932 1.807087 0.000000 15 H 2.188889 1.087569 3.037411 2.444940 0.000000 16 H 2.186696 1.088038 2.437679 3.037296 1.807072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808063 4.0932104 2.5515459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263112537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000017 0.000000 0.000178 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(RPM6) = 0.712862255598E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.061451083 -0.017783273 -0.019811676 2 1 0.003188039 0.001570805 0.000747217 3 1 -0.001545479 -0.000938328 -0.001011457 4 6 0.002721584 -0.007923006 -0.006934360 5 1 0.002348515 0.001195984 0.003166707 6 6 0.002698498 0.007936029 -0.006940815 7 6 -0.061492770 0.017649481 -0.019823537 8 1 -0.001551372 0.000935837 -0.001014675 9 1 0.002347701 -0.001188704 0.003164010 10 1 0.003194966 -0.001564606 0.000750325 11 6 0.058711269 -0.023556050 0.025579015 12 6 0.058664658 0.023675917 0.025558499 13 1 -0.001920869 0.001632089 -0.000107702 14 1 -0.002001296 0.001654925 -0.001606369 15 1 -0.001991429 -0.001656130 -0.001605006 16 1 -0.001920932 -0.001640970 -0.000110175 ------------------------------------------------------------------- Cartesian Forces: Max 0.061492770 RMS 0.019695246 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 = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476668 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56757 # 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 0.229573 1.378460 0.480844 2 1 0 0.126926 1.076031 1.526385 3 1 0 0.207258 2.461471 0.384958 4 6 0 1.243527 0.677159 -0.297393 5 1 0 1.867993 1.248624 -0.978295 6 6 0 1.245179 -0.674429 -0.297254 7 6 0 0.232785 -1.377975 0.480940 8 1 0 0.212910 -2.461034 0.385181 9 1 0 1.871109 -1.244517 -0.977967 10 1 0 0.129120 -1.075605 1.526386 11 6 0 -1.369383 -0.745885 -0.202672 12 6 0 -1.371171 0.742893 -0.202274 13 1 0 -1.381673 -1.214479 -1.186232 14 1 0 -2.076172 -1.219385 0.477248 15 1 0 -2.078950 1.214260 0.478118 16 1 0 -1.385037 1.211975 -1.185593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093231 0.000000 3 H 1.087476 1.796873 0.000000 4 C 1.457936 2.175330 2.173298 0.000000 5 H 2.197809 3.055246 2.467286 1.086351 0.000000 6 C 2.418934 2.764101 3.372916 1.351589 2.133037 7 C 2.756437 2.669514 3.840730 2.418880 3.420862 8 H 3.840721 3.717602 4.922508 3.372882 4.284849 9 H 3.420932 3.833914 4.284893 2.133045 2.493143 10 H 2.669398 2.151637 3.717509 2.764101 3.833947 11 C 2.745304 2.923688 3.621910 2.976798 3.880756 12 C 1.852829 2.311609 2.406198 2.617253 3.368999 13 H 3.478302 3.857537 4.301853 3.355593 4.082945 14 H 3.473510 3.350114 4.332582 3.900943 4.875050 15 H 2.314357 2.446193 2.605947 3.453803 4.207218 16 H 2.326305 3.107947 2.561889 2.825647 3.259835 6 7 8 9 10 6 C 0.000000 7 C 1.457911 0.000000 8 H 2.173305 1.087465 0.000000 9 H 1.086352 2.197800 2.467329 0.000000 10 H 2.175360 1.093220 1.796881 3.055297 0.000000 11 C 2.617248 1.853053 2.406441 3.369051 2.311681 12 C 2.977097 2.745457 3.622093 3.881221 2.923367 13 H 2.825294 2.326514 2.562407 3.259580 3.108066 14 H 3.453723 2.314400 2.605775 4.207055 2.446360 15 H 3.901048 3.473300 4.332325 4.875319 3.349317 16 H 3.356442 3.478868 4.302529 4.084109 3.857528 11 12 13 14 15 11 C 0.000000 12 C 1.488779 0.000000 13 H 1.089551 2.190796 0.000000 14 H 1.089057 2.193014 1.802642 0.000000 15 H 2.192972 1.089070 3.025728 2.433647 0.000000 16 H 2.190797 1.089563 2.426456 3.025594 1.802625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992375 4.1388228 2.5689038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9124199545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 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(RPM6) = 0.606548246211E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 -0.061335798 -0.018468350 -0.021363023 2 1 0.002779428 0.001522849 0.000372179 3 1 -0.001771654 -0.000992810 -0.001142663 4 6 0.001442858 -0.006009822 -0.006252638 5 1 0.002387766 0.001257997 0.003405455 6 6 0.001424300 0.006020086 -0.006258944 7 6 -0.061383694 0.018336474 -0.021376902 8 1 -0.001777496 0.000989780 -0.001145740 9 1 0.002387401 -0.001250639 0.003403007 10 1 0.002786016 -0.001517609 0.000374833 11 6 0.059574559 -0.021686365 0.026348619 12 6 0.059528527 0.021806578 0.026325163 13 1 -0.001477199 0.001729903 0.000144653 14 1 -0.001548878 0.001745417 -0.001488657 15 1 -0.001539440 -0.001745540 -0.001487519 16 1 -0.001476693 -0.001737949 0.000142176 ------------------------------------------------------------------- Cartesian Forces: Max 0.061383694 RMS 0.019788465 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= -0.0038921624 Current lowest Hessian eigenvalue = 0.0003085535 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967889 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82884 # 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 0.212244 1.373165 0.474581 2 1 0 0.135595 1.081031 1.527269 3 1 0 0.200914 2.458073 0.380870 4 6 0 1.243765 0.675653 -0.299072 5 1 0 1.876149 1.252996 -0.966470 6 6 0 1.245412 -0.672920 -0.298935 7 6 0 0.215442 -1.372717 0.474672 8 1 0 0.206546 -2.457646 0.381083 9 1 0 1.879265 -1.248864 -0.966150 10 1 0 0.137811 -1.080589 1.527278 11 6 0 -1.352411 -0.751760 -0.195115 12 6 0 -1.354212 0.748802 -0.194724 13 1 0 -1.385933 -1.208576 -1.185520 14 1 0 -2.080791 -1.213470 0.472588 15 1 0 -2.083538 1.208345 0.473462 16 1 0 -1.389295 1.206046 -1.184890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095157 0.000000 3 H 1.089007 1.792970 0.000000 4 C 1.465980 2.174372 2.174139 0.000000 5 H 2.204461 3.045954 2.464538 1.085659 0.000000 6 C 2.419137 2.764608 3.369900 1.348574 2.133679 7 C 2.745883 2.671182 3.831965 2.419080 3.424794 8 H 3.831956 3.720351 4.915722 3.369866 4.286297 9 H 3.424864 3.832223 4.286339 2.133687 2.501863 10 H 2.671071 2.161621 3.720263 2.764611 3.832261 11 C 2.722488 2.922309 3.612146 2.964532 3.877840 12 C 1.814272 2.301122 2.381456 2.601101 3.359321 13 H 3.460561 3.862197 4.291383 3.354313 4.092493 14 H 3.456687 3.359977 4.323750 3.900887 4.879725 15 H 2.301691 2.459932 2.605593 3.457096 4.213612 16 H 2.312293 3.113957 2.558894 2.828250 3.273078 6 7 8 9 10 6 C 0.000000 7 C 1.465955 0.000000 8 H 2.174147 1.088995 0.000000 9 H 1.085660 2.204453 2.464584 0.000000 10 H 2.174403 1.095146 1.792980 3.046008 0.000000 11 C 2.601092 1.814488 2.381680 3.359366 2.301202 12 C 2.964826 2.722636 3.612316 3.878291 2.922002 13 H 2.827885 2.312484 2.559377 3.272806 3.114073 14 H 3.457031 2.301749 2.605429 4.213462 2.460126 15 H 3.900982 3.456470 4.323483 4.879975 3.359187 16 H 3.355161 3.461119 4.292042 4.093643 3.862203 11 12 13 14 15 11 C 0.000000 12 C 1.500563 0.000000 13 H 1.091195 2.194085 0.000000 14 H 1.090660 2.196299 1.797825 0.000000 15 H 2.196258 1.090674 3.013367 2.421816 0.000000 16 H 2.194087 1.091207 2.414624 3.013214 1.797807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196128 4.1870998 2.5869048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1245708073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000069 0.000000 0.000207 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(RPM6) = 0.501311588008E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-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 -0.059527574 -0.018468039 -0.022226524 2 1 0.002310105 0.001441349 0.000025502 3 1 -0.001944835 -0.001006465 -0.001253136 4 6 0.000227598 -0.004439274 -0.005496675 5 1 0.002358981 0.001279553 0.003571359 6 6 0.000212449 0.004446918 -0.005502839 7 6 -0.059580720 0.018342088 -0.022242281 8 1 -0.001950490 0.001003036 -0.001256050 9 1 0.002358950 -0.001272316 0.003569161 10 1 0.002316223 -0.001437201 0.000027649 11 6 0.058716895 -0.019378707 0.026356863 12 6 0.058671832 0.019495224 0.026330898 13 1 -0.001014108 0.001773927 0.000362018 14 1 -0.001075480 0.001774880 -0.001313152 15 1 -0.001066721 -0.001774010 -0.001312297 16 1 -0.001013105 -0.001780963 0.000359504 ------------------------------------------------------------------- Cartesian Forces: Max 0.059580720 RMS 0.019354970 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661041 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09011 # 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 0.195054 1.367778 0.467941 2 1 0 0.142889 1.085897 1.527027 3 1 0 0.193843 2.454573 0.376286 4 6 0 1.243669 0.674510 -0.300582 5 1 0 1.884405 1.257541 -0.953765 6 6 0 1.245311 -0.671775 -0.300446 7 6 0 0.198235 -1.367366 0.468028 8 1 0 0.199456 -2.454159 0.376488 9 1 0 1.887521 -1.253383 -0.953451 10 1 0 0.145126 -1.085443 1.527043 11 6 0 -1.335322 -0.757120 -0.187392 12 6 0 -1.337136 0.754195 -0.187009 13 1 0 -1.388745 -1.202382 -1.184084 14 1 0 -2.083924 -1.207327 0.468439 15 1 0 -2.086642 1.202206 0.469316 16 1 0 -1.392104 1.199830 -1.183463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097196 0.000000 3 H 1.090654 1.788875 0.000000 4 C 1.473378 2.172811 2.174605 0.000000 5 H 2.210726 3.035896 2.461690 1.084950 0.000000 6 C 2.419346 2.764852 3.367136 1.346286 2.134836 7 C 2.735146 2.672647 3.823043 2.419288 3.428528 8 H 3.823034 3.722760 4.908735 3.367102 4.287814 9 H 3.428599 3.829980 4.287853 2.134844 2.510926 10 H 2.672542 2.171341 3.722677 2.764859 3.830023 11 C 2.699389 2.919084 3.601534 2.951876 3.874639 12 C 1.775682 2.288759 2.356370 2.584531 3.349567 13 H 3.441414 3.864227 4.279330 3.351553 4.100949 14 H 3.438736 3.367222 4.313493 3.899433 4.883224 15 H 2.287695 2.470443 2.603399 3.458637 4.218700 16 H 2.296609 3.117041 2.553904 2.828911 3.285057 6 7 8 9 10 6 C 0.000000 7 C 1.473353 0.000000 8 H 2.174614 1.090642 0.000000 9 H 1.084950 2.210720 2.461740 0.000000 10 H 2.172843 1.097185 1.788886 3.035951 0.000000 11 C 2.584518 1.775887 2.356575 3.349603 2.288845 12 C 2.952167 2.699530 3.601691 3.875076 2.918791 13 H 2.828535 2.296781 2.554352 3.284769 3.117154 14 H 3.458585 2.287764 2.603242 4.218562 2.470660 15 H 3.899519 3.438512 4.313220 4.883457 3.366439 16 H 3.352399 3.441961 4.279970 4.102084 3.864245 11 12 13 14 15 11 C 0.000000 12 C 1.511316 0.000000 13 H 1.092936 2.196592 0.000000 14 H 1.092340 2.198835 1.792800 0.000000 15 H 2.198796 1.092353 3.000473 2.409535 0.000000 16 H 2.196596 1.092947 2.402215 3.000300 1.792782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418146 4.2378941 2.6054771 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3614667313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 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(RPM6) = 0.399739377071E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-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 -0.056189126 -0.017779638 -0.022368123 2 1 0.001830272 0.001344668 -0.000266249 3 1 -0.002053435 -0.000977016 -0.001340777 4 6 -0.000849752 -0.003216496 -0.004719723 5 1 0.002276626 0.001264050 0.003667182 6 6 -0.000862592 0.003221825 -0.004725756 7 6 -0.056246232 0.017663151 -0.022385535 8 1 -0.002058779 0.000973348 -0.001343510 9 1 0.002276802 -0.001257096 0.003665236 10 1 0.001835812 -0.001341608 -0.000264627 11 6 0.056243940 -0.016788286 0.025628639 12 6 0.056200175 0.016897463 0.025600740 13 1 -0.000578806 0.001770796 0.000527539 14 1 -0.000627696 0.001749538 -0.001100291 15 1 -0.000619810 -0.001747865 -0.001099751 16 1 -0.000577399 -0.001776834 0.000525007 ------------------------------------------------------------------- Cartesian Forces: Max 0.056246232 RMS 0.018427972 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489204 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35139 # 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 0.178039 1.362369 0.460947 2 1 0 0.148889 1.090714 1.525780 3 1 0 0.186044 2.451036 0.371122 4 6 0 1.243252 0.673634 -0.301942 5 1 0 1.892809 1.262261 -0.940023 6 6 0 1.244891 -0.670898 -0.301809 7 6 0 0.181202 -1.361992 0.461028 8 1 0 0.191638 -2.450636 0.371315 9 1 0 1.895926 -1.258078 -0.939717 10 1 0 0.151145 -1.090249 1.525802 11 6 0 -1.318160 -0.761975 -0.179515 12 6 0 -1.319988 0.759084 -0.179141 13 1 0 -1.390206 -1.195878 -1.182030 14 1 0 -2.085664 -1.200972 0.464857 15 1 0 -2.088353 1.195858 0.465734 16 1 0 -1.393559 1.193304 -1.181419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099325 0.000000 3 H 1.092396 1.784683 0.000000 4 C 1.480215 2.170750 2.174824 0.000000 5 H 2.216569 3.025041 2.458726 1.084229 0.000000 6 C 2.419534 2.764883 3.364590 1.344533 2.136403 7 C 2.724363 2.674043 3.814091 2.419473 3.432091 8 H 3.814083 3.725021 4.901675 3.364556 4.289429 9 H 3.432162 3.827223 4.289466 2.136411 2.520341 10 H 2.673944 2.180964 3.724944 2.764893 3.827270 11 C 2.676125 2.914228 3.590164 2.938843 3.871205 12 C 1.737167 2.274717 2.331014 2.567602 3.339789 13 H 3.421022 3.863878 4.265774 3.347347 4.108431 14 H 3.419807 3.372034 4.301931 3.896641 4.885637 15 H 2.272506 2.477904 2.599482 3.458561 4.222584 16 H 2.279445 3.117467 2.547041 2.827775 3.295943 6 7 8 9 10 6 C 0.000000 7 C 1.480191 0.000000 8 H 2.174835 1.092384 0.000000 9 H 1.084229 2.216565 2.458779 0.000000 10 H 2.170782 1.099314 1.784694 3.025096 0.000000 11 C 2.567583 1.737355 2.331197 3.339816 2.274803 12 C 2.939132 2.676257 3.590308 3.871629 2.913949 13 H 2.827389 2.279596 2.547455 3.295641 3.117575 14 H 3.458518 2.272580 2.599329 4.222457 2.478140 15 H 3.896719 3.419576 4.301650 4.885854 3.371259 16 H 3.348191 3.421556 4.266395 4.109550 3.863906 11 12 13 14 15 11 C 0.000000 12 C 1.521060 0.000000 13 H 1.094759 2.198315 0.000000 14 H 1.094073 2.200639 1.787714 0.000000 15 H 2.200603 1.094085 2.987128 2.396832 0.000000 16 H 2.198320 1.094769 2.389184 2.986937 1.787696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657003 4.2910657 2.6245330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6216563231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 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(RPM6) = 0.304350295229E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-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 -0.051347845 -0.016380317 -0.021739930 2 1 0.001375081 0.001246621 -0.000487862 3 1 -0.002087922 -0.000902241 -0.001403821 4 6 -0.001742225 -0.002288809 -0.003941901 5 1 0.002150324 0.001212515 0.003689921 6 6 -0.001753705 0.002292233 -0.003947822 7 6 -0.051407093 0.016276607 -0.021758578 8 1 -0.002092831 0.000898504 -0.001406355 9 1 0.002150574 -0.001205981 0.003688221 10 1 0.001379965 -0.001244552 -0.000486756 11 6 0.052146286 -0.013975087 0.024146935 12 6 0.052104449 0.014073399 0.024117904 13 1 -0.000204442 0.001724601 0.000632055 14 1 -0.000237381 0.001673800 -0.000865874 15 1 -0.000230507 -0.001671577 -0.000865658 16 1 -0.000202727 -0.001729714 0.000629522 ------------------------------------------------------------------- Cartesian Forces: Max 0.052146286 RMS 0.017001020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431297 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61267 # 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 0.161243 1.357024 0.453602 2 1 0 0.153710 1.095634 1.523635 3 1 0 0.177482 2.447541 0.365227 4 6 0 1.242520 0.672952 -0.303169 5 1 0 1.901479 1.267182 -0.924975 6 6 0 1.244154 -0.670215 -0.303037 7 6 0 0.164386 -1.356681 0.453677 8 1 0 0.183057 -2.447157 0.365410 9 1 0 1.904597 -1.262972 -0.924675 10 1 0 0.155984 -1.095163 1.523660 11 6 0 -1.300972 -0.766313 -0.171490 12 6 0 -1.302813 0.763453 -0.171126 13 1 0 -1.390433 -1.188990 -1.179456 14 1 0 -2.086113 -1.194384 0.461896 15 1 0 -2.088776 1.189279 0.462773 16 1 0 -1.393778 1.186397 -1.178856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101522 0.000000 3 H 1.094213 1.780485 0.000000 4 C 1.486545 2.168266 2.174908 0.000000 5 H 2.221929 3.013273 2.455613 1.083503 0.000000 6 C 2.419690 2.764782 3.362257 1.343168 2.138314 7 C 2.713707 2.675588 3.805273 2.419628 3.435524 8 H 3.805265 3.727427 4.894701 3.362222 4.291198 9 H 3.435595 3.823983 4.291233 2.138322 2.530156 10 H 2.675495 2.190798 3.727356 2.764795 3.824034 11 C 2.652805 2.907987 3.578093 2.925435 3.867626 12 C 1.698844 2.259207 2.305450 2.550361 3.330093 13 H 3.399524 3.861422 4.250737 3.341728 4.115121 14 H 3.400053 3.374652 4.289152 3.892565 4.887085 15 H 2.256282 2.482527 2.593967 3.456992 4.225405 16 H 2.261001 3.115511 2.538412 2.824981 3.306010 6 7 8 9 10 6 C 0.000000 7 C 1.486523 0.000000 8 H 2.174919 1.094202 0.000000 9 H 1.083503 2.221929 2.455669 0.000000 10 H 2.168298 1.101511 1.780495 3.013329 0.000000 11 C 2.550334 1.699011 2.305610 3.330109 2.259291 12 C 2.925722 2.652926 3.578225 3.868037 2.907721 13 H 2.824586 2.261129 2.538792 3.305693 3.115614 14 H 3.456957 2.256358 2.593816 4.225286 2.482778 15 H 3.892635 3.399813 4.288865 4.887287 3.373885 16 H 3.342567 3.400041 4.251338 4.116223 3.861460 11 12 13 14 15 11 C 0.000000 12 C 1.529768 0.000000 13 H 1.096656 2.199191 0.000000 14 H 1.095841 2.201681 1.782705 0.000000 15 H 2.201651 1.095853 2.973342 2.383664 0.000000 16 H 2.199199 1.096665 2.375389 2.973131 1.782688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911153 4.3465014 2.6439656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036917671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000179 0.000000 0.000293 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(RPM6) = 0.217772798009E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-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 -0.044946989 -0.014227520 -0.020279805 2 1 0.000969804 0.001157855 -0.000630186 3 1 -0.002038654 -0.000779590 -0.001440280 4 6 -0.002408912 -0.001589688 -0.003163651 5 1 0.001985431 0.001122523 0.003629917 6 6 -0.002419799 0.001591711 -0.003169461 7 6 -0.045005742 0.014139742 -0.020298938 8 1 -0.002042988 0.000775966 -0.001442585 9 1 0.001985616 -0.001116543 0.003628451 10 1 0.000973989 -0.001156618 -0.000629563 11 6 0.046332248 -0.010951585 0.021865036 12 6 0.046293633 0.011035592 0.021836023 13 1 0.000084673 0.001635353 0.000670791 14 1 0.000072662 0.001548887 -0.000621972 15 1 0.000078431 -0.001546415 -0.000622078 16 1 0.000086598 -0.001639669 0.000668300 ------------------------------------------------------------------- Cartesian Forces: Max 0.046332248 RMS 0.015043149 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509066 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87395 # 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 0.144735 1.351873 0.445881 2 1 0 0.157498 1.100937 1.520668 3 1 0 0.168056 2.444204 0.358313 4 6 0 1.241457 0.672410 -0.304268 5 1 0 1.910648 1.272353 -0.908142 6 6 0 1.243087 -0.669672 -0.304138 7 6 0 0.147855 -1.351561 0.445948 8 1 0 0.173611 -2.443836 0.358485 9 1 0 1.913766 -1.268116 -0.907849 10 1 0 0.159791 -1.100461 1.520696 11 6 0 -1.283814 -0.770073 -0.163305 12 6 0 -1.285670 0.767244 -0.162952 13 1 0 -1.389554 -1.181575 -1.176451 14 1 0 -2.085368 -1.187494 0.459640 15 1 0 -2.088007 1.182400 0.460516 16 1 0 -1.392890 1.178963 -1.175862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103765 0.000000 3 H 1.096084 1.776386 0.000000 4 C 1.492378 2.165408 2.174961 0.000000 5 H 2.226690 3.000339 2.452299 1.082780 0.000000 6 C 2.419824 2.764684 3.360172 1.342083 2.140541 7 C 2.703435 2.677659 3.796830 2.419761 3.438884 8 H 3.796824 3.730461 4.888043 3.360137 4.293215 9 H 3.438952 3.820285 4.293249 2.140549 2.540471 10 H 2.677572 2.201399 3.730396 2.764700 3.820340 11 C 2.629546 2.900659 3.565331 2.911635 3.864049 12 C 1.660882 2.242467 2.279743 2.532851 3.320676 13 H 3.377034 3.857159 4.234137 3.334693 4.121296 14 H 3.379635 3.375373 4.275210 3.887231 4.887721 15 H 2.239213 2.484522 2.586970 3.454028 4.227358 16 H 2.241482 3.111441 2.528058 2.820648 3.315684 6 7 8 9 10 6 C 0.000000 7 C 1.492359 0.000000 8 H 2.174973 1.096074 0.000000 9 H 1.082779 2.226695 2.452357 0.000000 10 H 2.165440 1.103756 1.776395 3.000394 0.000000 11 C 2.532813 1.661021 2.279876 3.320679 2.242545 12 C 2.911919 2.629655 3.565450 3.864447 2.900405 13 H 2.820243 2.241584 2.528402 3.315352 3.111535 14 H 3.454000 2.239284 2.586816 4.227245 2.484784 15 H 3.887294 3.379386 4.274917 4.887907 3.374616 16 H 3.335525 3.377531 4.234716 4.122378 3.857203 11 12 13 14 15 11 C 0.000000 12 C 1.537318 0.000000 13 H 1.098626 2.199060 0.000000 14 H 1.097629 2.201849 1.777916 0.000000 15 H 2.201825 1.097639 2.959032 2.369896 0.000000 16 H 2.199071 1.098633 2.360540 2.958802 1.777901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178802 4.4041192 2.6636248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2060451495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 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(RPM6) = 0.142843974146E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-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 -0.036891701 -0.011266043 -0.017916610 2 1 0.000633592 0.001087101 -0.000687302 3 1 -0.001893144 -0.000606370 -0.001447170 4 6 -0.002797573 -0.001056193 -0.002370441 5 1 0.001782606 0.000986436 0.003467712 6 6 -0.002808420 0.001057425 -0.002376142 7 6 -0.036946109 0.011197125 -0.017934976 8 1 -0.001896733 0.000603042 -0.001449197 9 1 0.001782577 -0.000981141 0.003466458 10 1 0.000637080 -0.001086488 -0.000687093 11 6 0.038659049 -0.007723692 0.018718869 12 6 0.038625962 0.007790075 0.018691520 13 1 0.000268525 0.001497005 0.000641739 14 1 0.000284554 0.001371202 -0.000378166 15 1 0.000289165 -0.001368806 -0.000378570 16 1 0.000270569 -0.001500677 0.000639370 ------------------------------------------------------------------- Cartesian Forces: Max 0.038659049 RMS 0.012512499 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813408 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13522 # 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 0.128651 1.347157 0.437695 2 1 0 0.160455 1.107191 1.516905 3 1 0 0.157537 2.441233 0.349768 4 6 0 1.240023 0.671970 -0.305222 5 1 0 1.920789 1.277850 -0.888624 6 6 0 1.241648 -0.669231 -0.305096 7 6 0 0.131745 -1.346874 0.437753 8 1 0 0.163074 -2.440883 0.349930 9 1 0 1.923907 -1.273583 -0.888337 10 1 0 0.162766 -1.106713 1.516934 11 6 0 -1.266800 -0.773104 -0.154923 12 6 0 -1.268670 0.770303 -0.154584 13 1 0 -1.387734 -1.173367 -1.173082 14 1 0 -2.083510 -1.180172 0.458261 15 1 0 -2.086125 1.175090 0.459134 16 1 0 -1.391058 1.170736 -1.172507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106024 0.000000 3 H 1.097984 1.772536 0.000000 4 C 1.497649 2.162182 2.175105 0.000000 5 H 2.230625 2.985711 2.448701 1.082078 0.000000 6 C 2.419983 2.764840 3.358441 1.341202 2.143097 7 C 2.694032 2.681013 3.789216 2.419922 3.442257 8 H 3.789212 3.735059 4.882119 3.358406 4.295644 9 H 3.442322 3.816155 4.295675 2.143105 2.551435 10 H 2.680932 2.213906 3.735000 2.764859 3.816215 11 C 2.606527 2.892677 3.551818 2.897411 3.860758 12 C 1.623595 2.224807 2.253984 2.515135 3.311959 13 H 3.353664 3.851476 4.215717 3.326192 4.127434 14 H 3.358789 3.374631 4.260121 3.880619 4.887779 15 H 2.221553 2.484071 2.578584 3.449729 4.228755 16 H 2.221124 3.105506 2.515876 2.814878 3.325717 6 7 8 9 10 6 C 0.000000 7 C 1.497634 0.000000 8 H 2.175116 1.097975 0.000000 9 H 1.082077 2.230635 2.448760 0.000000 10 H 2.162214 1.106016 1.772543 2.985765 0.000000 11 C 2.515085 1.623701 2.254085 3.311945 2.224873 12 C 2.897690 2.606619 3.551920 3.861141 2.892433 13 H 2.814463 2.221196 2.516181 3.325370 3.105588 14 H 3.449703 2.221613 2.578423 4.228645 2.484339 15 H 3.880675 3.358527 4.259822 4.887948 3.373882 16 H 3.327014 3.354135 4.216269 4.128491 3.851524 11 12 13 14 15 11 C 0.000000 12 C 1.543408 0.000000 13 H 1.100674 2.197583 0.000000 14 H 1.099416 2.200885 1.773537 0.000000 15 H 2.200868 1.099424 2.943999 2.355264 0.000000 16 H 2.197597 1.100679 2.344105 2.943749 1.773525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457037 4.4638281 2.6832222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5263601847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 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(RPM6) = 0.826046728596E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-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 -0.027125332 -0.007452600 -0.014589723 2 1 0.000382066 0.001042208 -0.000655655 3 1 -0.001631849 -0.000381340 -0.001418961 4 6 -0.002820621 -0.000633398 -0.001529912 5 1 0.001534631 0.000787426 0.003166225 6 6 -0.002831715 0.000634605 -0.001535486 7 6 -0.027169905 0.007404931 -0.014605386 8 1 -0.001634474 0.000378495 -0.001420630 9 1 0.001534219 -0.000782966 0.003165139 10 1 0.000384922 -0.001041968 -0.000655743 11 6 0.028989235 -0.004352453 0.014650537 12 6 0.028965251 0.004398243 0.014627171 13 1 0.000326584 0.001293722 0.000546107 14 1 0.000382441 0.001129778 -0.000143517 15 1 0.000385886 -0.001127790 -0.000144165 16 1 0.000328662 -0.001296892 0.000544000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028989235 RMS 0.009381135 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625155 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39643 # 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 0.113345 1.343479 0.428790 2 1 0 0.162935 1.115839 1.512256 3 1 0 0.145465 2.439129 0.338059 4 6 0 1.238144 0.671610 -0.305925 5 1 0 1.933013 1.283723 -0.864517 6 6 0 1.239761 -0.668870 -0.305803 7 6 0 0.116413 -1.343223 0.428839 8 1 0 0.150985 -2.438800 0.338209 9 1 0 1.936125 -1.279422 -0.864239 10 1 0 0.165267 -1.115359 1.512284 11 6 0 -1.250264 -0.775043 -0.146258 12 6 0 -1.252147 0.772266 -0.145932 13 1 0 -1.385312 -1.163871 -1.169375 14 1 0 -2.080590 -1.172206 0.458215 15 1 0 -2.083180 1.167137 0.459081 16 1 0 -1.388619 1.161214 -1.168817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108231 0.000000 3 H 1.099869 1.769220 0.000000 4 C 1.502128 2.158517 2.175497 0.000000 5 H 2.233250 2.968234 2.444684 1.081457 0.000000 6 C 2.420329 2.765878 3.357336 1.340481 2.146015 7 C 2.686704 2.687553 3.783552 2.420270 3.445816 8 H 3.783551 3.743526 4.877932 3.357302 4.298762 9 H 3.445876 3.811719 4.298791 2.146023 2.563147 10 H 2.687479 2.231199 3.743472 2.765901 3.811785 11 C 2.584230 2.885001 3.537446 2.882789 3.858453 12 C 1.587816 2.206827 2.228452 2.497455 3.305026 13 H 3.329701 3.845164 4.194907 3.316181 4.134602 14 H 3.338096 3.373359 4.243995 3.872668 4.887761 15 H 2.203800 2.481298 2.568943 3.444122 4.230284 16 H 2.200333 3.097988 2.501431 2.807878 3.337790 6 7 8 9 10 6 C 0.000000 7 C 1.502118 0.000000 8 H 2.175508 1.099863 0.000000 9 H 1.081456 2.233264 2.444742 0.000000 10 H 2.158548 1.108225 1.769224 2.968284 0.000000 11 C 2.497389 1.587882 2.228518 3.304991 2.206877 12 C 2.883060 2.584301 3.537530 3.858816 2.884766 13 H 2.807452 2.200371 2.501692 3.337424 3.098055 14 H 3.444096 2.203845 2.568771 4.230174 2.481566 15 H 3.872713 3.337818 4.243688 4.887907 3.372617 16 H 3.316984 3.330140 4.195427 4.135625 3.845212 11 12 13 14 15 11 C 0.000000 12 C 1.547310 0.000000 13 H 1.102812 2.194036 0.000000 14 H 1.101166 2.198245 1.769896 0.000000 15 H 2.198238 1.101172 2.927881 2.339345 0.000000 16 H 2.194052 1.102814 2.325088 2.927611 1.769887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737327 4.5251962 2.7019113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8573809748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 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(RPM6) = 0.400313326344E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-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 -0.015861817 -0.002853751 -0.010326101 2 1 0.000227212 0.001029683 -0.000537945 3 1 -0.001221058 -0.000112432 -0.001343307 4 6 -0.002303178 -0.000273966 -0.000578086 5 1 0.001214020 0.000490127 0.002651435 6 6 -0.002314335 0.000276187 -0.000583478 7 6 -0.015889385 0.002828353 -0.010336401 8 1 -0.001222434 0.000110283 -0.001344477 9 1 0.001213048 -0.000486719 0.002650430 10 1 0.000229597 -0.001029532 -0.000538161 11 6 0.017384081 -0.001115330 0.009689325 12 6 0.017373671 0.001138557 0.009672948 13 1 0.000231523 0.000991909 0.000393687 14 1 0.000351605 0.000802268 0.000069428 15 1 0.000353918 -0.000800984 0.000068627 16 1 0.000233533 -0.000994654 0.000392076 ------------------------------------------------------------------- Cartesian Forces: Max 0.017384081 RMS 0.005719204 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012355 at pt 49 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65737 # 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 0.100277 1.343034 0.418378 2 1 0 0.165872 1.131940 1.506289 3 1 0 0.131301 2.439654 0.318100 4 6 0 1.235905 0.671341 -0.305742 5 1 0 1.950368 1.289336 -0.831625 6 6 0 1.237507 -0.668597 -0.305626 7 6 0 0.103323 -1.342797 0.418417 8 1 0 0.136812 -2.439349 0.318237 9 1 0 1.953462 -1.284987 -0.831362 10 1 0 0.168240 -1.131455 1.506316 11 6 0 -1.235892 -0.775024 -0.137197 12 6 0 -1.237780 0.772263 -0.136887 13 1 0 -1.383945 -1.152415 -1.165141 14 1 0 -2.076736 -1.163628 0.461139 15 1 0 -2.079299 1.158571 0.461993 16 1 0 -1.387224 1.149721 -1.164603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110141 0.000000 3 H 1.101632 1.767230 0.000000 4 C 1.505049 2.154200 2.176295 0.000000 5 H 2.233434 2.945342 2.440103 1.081171 0.000000 6 C 2.421597 2.770085 3.357670 1.339938 2.149034 7 C 2.685832 2.704015 3.783884 2.421548 3.449972 8 H 3.783885 3.763830 4.879006 3.357640 4.302821 9 H 3.450020 3.808099 4.302845 2.149042 2.574325 10 H 2.703946 2.263397 3.763780 2.770115 3.808173 11 C 2.565186 2.881406 3.522878 2.868825 3.859543 12 C 1.557079 2.190806 2.204901 2.481494 3.303682 13 H 3.307221 3.841451 4.171203 3.305793 4.146206 14 H 3.320326 3.375094 4.228419 3.863781 4.889360 15 H 2.187802 2.476299 2.559029 3.437643 4.234237 16 H 2.180793 3.089674 2.483597 2.801303 3.357066 6 7 8 9 10 6 C 0.000000 7 C 1.505044 0.000000 8 H 2.176304 1.101629 0.000000 9 H 1.081168 2.233451 2.440153 0.000000 10 H 2.154230 1.110136 1.767231 2.945391 0.000000 11 C 2.481411 1.557103 2.204929 3.303620 2.190836 12 C 2.869076 2.565228 3.522938 3.859869 2.881171 13 H 2.800867 2.180796 2.483810 3.356675 3.089725 14 H 3.437615 2.187827 2.558844 4.234121 2.476559 15 H 3.863804 3.320027 4.228102 4.889468 3.374353 16 H 3.306560 3.307617 4.171681 4.147172 3.841490 11 12 13 14 15 11 C 0.000000 12 C 1.547288 0.000000 13 H 1.104995 2.187020 0.000000 14 H 1.102741 2.192978 1.767731 0.000000 15 H 2.192978 1.102744 2.910625 2.322200 0.000000 16 H 2.187032 1.104993 2.302138 2.910334 1.767727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973030 4.5841158 2.7155671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1560420037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 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(RPM6) = 0.165532298575E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.004776890 0.001777914 -0.005696022 2 1 0.000157370 0.001036496 -0.000374783 3 1 -0.000624031 0.000131491 -0.001187249 4 6 -0.000900363 0.000048099 0.000586637 5 1 0.000732446 0.000039057 0.001786894 6 6 -0.000910159 -0.000043538 0.000581637 7 6 -0.004781839 -0.001784141 -0.005698812 8 1 -0.000623955 -0.000132683 -0.001187707 9 1 0.000730846 -0.000037105 0.001785780 10 1 0.000159572 -0.001036162 -0.000374932 11 6 0.005266916 0.000925236 0.004429408 12 6 0.005271388 -0.000922949 0.004422372 13 1 -0.000045708 0.000539749 0.000228980 14 1 0.000193545 0.000368993 0.000235204 15 1 0.000194816 -0.000368492 0.000234428 16 1 -0.000043955 -0.000541964 0.000228164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698812 RMS 0.002190929 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014467775 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91528 # 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 0.094743 1.351105 0.406015 2 1 0 0.170005 1.165629 1.498681 3 1 0 0.120216 2.446645 0.281316 4 6 0 1.235668 0.671219 -0.301982 5 1 0 1.973183 1.289657 -0.795034 6 6 0 1.237247 -0.668461 -0.301881 7 6 0 0.097794 -1.350874 0.406051 8 1 0 0.125748 -2.446362 0.281450 9 1 0 1.976228 -1.285243 -0.794805 10 1 0 0.172446 -1.165129 1.498710 11 6 0 -1.231116 -0.773285 -0.129225 12 6 0 -1.232987 0.770514 -0.128927 13 1 0 -1.391436 -1.142921 -1.159634 14 1 0 -2.073307 -1.158027 0.471170 15 1 0 -2.075840 1.152980 0.471999 16 1 0 -1.394669 1.140164 -1.159115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110849 0.000000 3 H 1.102908 1.767896 0.000000 4 C 1.505063 2.149993 2.176374 0.000000 5 H 2.230433 2.920268 2.435290 1.081431 0.000000 6 C 2.425918 2.782969 3.360321 1.339681 2.149192 7 C 2.701981 2.744420 3.799633 2.425887 3.454286 8 H 3.799637 3.811836 4.893010 3.360302 4.304610 9 H 3.454315 3.811732 4.304626 2.149197 2.574902 10 H 2.744350 2.330760 3.811783 2.783004 3.811809 11 C 2.560745 2.893546 3.516047 2.863819 3.868664 12 C 1.544706 2.184860 2.192915 2.476705 3.315530 13 H 3.298508 3.851512 4.152880 3.305805 4.167857 14 H 3.316690 3.389337 4.223890 3.859174 4.895765 15 H 2.180605 2.469424 2.555894 3.434709 4.244837 16 H 2.170824 3.084272 2.465078 2.805933 3.390772 6 7 8 9 10 6 C 0.000000 7 C 1.505061 0.000000 8 H 2.176382 1.102906 0.000000 9 H 1.081429 2.230444 2.435323 0.000000 10 H 2.150025 1.110845 1.767897 2.920320 0.000000 11 C 2.476613 1.544711 2.192926 3.315442 2.184880 12 C 2.864022 2.560755 3.516086 3.868927 2.893295 13 H 2.805500 2.170812 2.465265 3.390357 3.084317 14 H 3.434683 2.180621 2.555708 4.244716 2.469675 15 H 3.859155 3.316371 4.223572 4.895812 3.388592 16 H 3.306503 3.298858 4.153320 4.168725 3.851527 11 12 13 14 15 11 C 0.000000 12 C 1.543800 0.000000 13 H 1.106380 2.179151 0.000000 14 H 1.103534 2.187584 1.767681 0.000000 15 H 2.187584 1.103536 2.898585 2.311009 0.000000 16 H 2.179153 1.106377 2.283088 2.898286 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963317 4.6134769 2.7083627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164770097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 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(RPM6) = 0.587621012272E-03 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-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 -0.000442033 0.003137621 -0.003416441 2 1 0.000067731 0.000932950 -0.000337013 3 1 -0.000155162 0.000055033 -0.000940458 4 6 0.000623008 0.000149848 0.001532902 5 1 0.000260552 -0.000239686 0.000836717 6 6 0.000617068 -0.000144134 0.001528725 7 6 -0.000437002 -0.003137667 -0.003416450 8 1 -0.000154747 -0.000055450 -0.000940357 9 1 0.000259269 0.000240210 0.000835465 10 1 0.000069880 -0.000932534 -0.000337013 11 6 -0.000131329 0.000304684 0.001845930 12 6 -0.000125532 -0.000309558 0.001843325 13 1 -0.000302401 0.000149038 0.000178151 14 1 0.000075670 0.000070535 0.000304670 15 1 0.000076247 -0.000070269 0.000304030 16 1 -0.000301220 -0.000150621 0.000177819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416450 RMS 0.001135516 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 = 0.000000297 at pt 82 Maximum DWI gradient std dev = 0.029665854 at pt 36 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16562 # 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 0.093513 1.361906 0.393576 2 1 0 0.172111 1.204014 1.490318 3 1 0 0.115825 2.454614 0.240636 4 6 0 1.238485 0.671111 -0.295369 5 1 0 1.990769 1.285737 -0.770912 6 6 0 1.240047 -0.668335 -0.295283 7 6 0 0.096584 -1.361675 0.393611 8 1 0 0.121388 -2.454342 0.240777 9 1 0 1.993767 -1.281274 -0.770724 10 1 0 0.174641 -1.203496 1.490346 11 6 0 -1.232931 -0.772791 -0.123082 12 6 0 -1.234785 0.770002 -0.122794 13 1 0 -1.407216 -1.139013 -1.152891 14 1 0 -2.070299 -1.155869 0.485767 15 1 0 -2.072810 1.150834 0.486566 16 1 0 -1.410405 1.136189 -1.152386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110833 0.000000 3 H 1.103584 1.768862 0.000000 4 C 1.504262 2.147049 2.174522 0.000000 5 H 2.227423 2.902991 2.430003 1.081590 0.000000 6 C 2.431244 2.799026 3.362126 1.339448 2.146673 7 C 2.723583 2.791277 3.819402 2.431225 3.457288 8 H 3.819408 3.866198 4.908959 3.362115 4.301894 9 H 3.457305 3.821962 4.301903 2.146677 2.567012 10 H 2.791196 2.407511 3.866135 2.799052 3.822026 11 C 2.565798 2.912895 3.516756 2.867479 3.879363 12 C 1.543167 2.183999 2.189554 2.481256 3.330201 13 H 3.301265 3.869186 4.144361 3.318378 4.191852 14 H 3.321110 3.406841 4.227861 3.859544 4.902341 15 H 2.178567 2.459678 2.559384 3.436020 4.255834 16 H 2.168574 3.081045 2.451149 2.822657 3.425766 6 7 8 9 10 6 C 0.000000 7 C 1.504262 0.000000 8 H 2.174529 1.103583 0.000000 9 H 1.081588 2.227431 2.430026 0.000000 10 H 2.147081 1.110829 1.768863 2.903051 0.000000 11 C 2.481165 1.543167 2.189563 3.330101 2.184014 12 C 2.867640 2.565788 3.516786 3.879575 2.912627 13 H 2.822239 2.168562 2.451333 3.425344 3.081093 14 H 3.436003 2.178584 2.559207 4.255717 2.459920 15 H 3.859492 3.320784 4.227553 4.902344 3.406094 16 H 3.319010 3.301582 4.144780 4.192634 3.869176 11 12 13 14 15 11 C 0.000000 12 C 1.542794 0.000000 13 H 1.106798 2.176046 0.000000 14 H 1.103916 2.185728 1.767813 0.000000 15 H 2.185726 1.103919 2.893827 2.306704 0.000000 16 H 2.176043 1.106795 2.275204 2.893532 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809634 4.6164820 2.6887088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094555401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 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(RPM6) = -0.138212965055E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-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 -0.000194757 0.002408223 -0.002749686 2 1 0.000012859 0.000741901 -0.000326807 3 1 -0.000065667 -0.000061942 -0.000736846 4 6 0.000772351 0.000065490 0.001579461 5 1 0.000217669 -0.000129275 0.000457494 6 6 0.000769234 -0.000061562 0.001576137 7 6 -0.000190064 -0.002408162 -0.002750122 8 1 -0.000065619 0.000061620 -0.000736730 9 1 0.000217016 0.000129733 0.000456609 10 1 0.000014713 -0.000741608 -0.000326701 11 6 -0.000517129 -0.000003792 0.001323309 12 6 -0.000513965 0.000000223 0.001321199 13 1 -0.000315968 0.000064191 0.000180800 14 1 0.000087102 0.000042785 0.000275992 15 1 0.000087380 -0.000042419 0.000275432 16 1 -0.000315154 -0.000065407 0.000180461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750122 RMS 0.000917493 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174043 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42624 # 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 0.092516 1.372175 0.380534 2 1 0 0.173096 1.242559 1.480856 3 1 0 0.112552 2.461116 0.199035 4 6 0 1.242310 0.670967 -0.287917 5 1 0 2.007020 1.281870 -0.749361 6 6 0 1.243859 -0.668176 -0.287846 7 6 0 0.095609 -1.371944 0.380567 8 1 0 0.118139 -2.460854 0.199183 9 1 0 2.009983 -1.277362 -0.749210 10 1 0 0.175723 -1.242026 1.480884 11 6 0 -1.235690 -0.772603 -0.117047 12 6 0 -1.237532 0.769800 -0.116768 13 1 0 -1.425881 -1.136473 -1.145112 14 1 0 -2.066618 -1.153816 0.502396 15 1 0 -2.069112 1.148799 0.503160 16 1 0 -1.429029 1.133580 -1.144620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110857 0.000000 3 H 1.104145 1.769636 0.000000 4 C 1.503511 2.144410 2.172120 0.000000 5 H 2.224891 2.887679 2.424682 1.082088 0.000000 6 C 2.436258 2.815271 3.362941 1.339144 2.144315 7 C 2.744121 2.837652 3.837394 2.436244 3.460196 8 H 3.837402 3.919308 4.921973 3.362935 4.298324 9 H 3.460209 3.833712 4.298328 2.144318 2.559234 10 H 2.837559 2.484587 3.919233 2.815281 3.833757 11 C 2.571340 2.932380 3.517755 2.872904 3.890482 12 C 1.542463 2.183066 2.187009 2.487705 3.345072 13 H 3.305516 3.887445 4.137167 3.334797 4.217797 14 H 3.325258 3.422911 4.231849 3.860497 4.908563 15 H 2.176597 2.447893 2.564046 3.437971 4.266307 16 H 2.167516 3.077631 2.438080 2.843239 3.461886 6 7 8 9 10 6 C 0.000000 7 C 1.503511 0.000000 8 H 2.172127 1.104143 0.000000 9 H 1.082086 2.224898 2.424701 0.000000 10 H 2.144440 1.110853 1.769637 2.887746 0.000000 11 C 2.487618 1.542461 2.187018 3.344968 2.183078 12 C 2.873038 2.571318 3.517783 3.890657 2.932103 13 H 2.842837 2.167504 2.438261 3.461467 3.077683 14 H 3.437963 2.176614 2.563874 4.266199 2.448125 15 H 3.860423 3.324935 4.231556 4.908534 3.422174 16 H 3.335374 3.305808 4.137571 4.218506 3.887416 11 12 13 14 15 11 C 0.000000 12 C 1.542404 0.000000 13 H 1.107020 2.174130 0.000000 14 H 1.104297 2.184273 1.767802 0.000000 15 H 2.184270 1.104299 2.890158 2.302616 0.000000 16 H 2.174125 1.107017 2.270055 2.889872 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664721 4.6144368 2.6679463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857553083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 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(RPM6) = -0.715656257825E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 -0.000137878 0.001726427 -0.002148096 2 1 -0.000000803 0.000566560 -0.000315001 3 1 -0.000045082 -0.000124268 -0.000555342 4 6 0.000645611 0.000061363 0.001281259 5 1 0.000156386 -0.000088140 0.000344975 6 6 0.000644128 -0.000058810 0.001278910 7 6 -0.000134128 -0.001726525 -0.002148602 8 1 -0.000045278 0.000123987 -0.000555311 9 1 0.000156048 0.000088462 0.000344396 10 1 0.000000684 -0.000566413 -0.000314888 11 6 -0.000455956 -0.000028410 0.001009611 12 6 -0.000454124 0.000026249 0.001007880 13 1 -0.000256190 0.000045919 0.000171468 14 1 0.000091043 0.000038368 0.000214024 15 1 0.000091141 -0.000037972 0.000213587 16 1 -0.000255601 -0.000046797 0.000171131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148602 RMS 0.000705558 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033011942 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68751 # 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 0.091523 1.381771 0.367232 2 1 0 0.173819 1.280638 1.470478 3 1 0 0.109439 2.466179 0.157399 4 6 0 1.246383 0.670813 -0.280284 5 1 0 2.022935 1.278337 -0.727449 6 6 0 1.247924 -0.668008 -0.280226 7 6 0 0.094638 -1.381543 0.367262 8 1 0 0.115045 -2.465928 0.157550 9 1 0 2.025872 -1.273787 -0.727328 10 1 0 0.176544 -1.280095 1.470505 11 6 0 -1.238641 -0.772411 -0.110982 12 6 0 -1.240472 0.769597 -0.110715 13 1 0 -1.445301 -1.134274 -1.136757 14 1 0 -2.062476 -1.151761 0.519634 15 1 0 -2.064958 1.146764 0.520364 16 1 0 -1.448411 1.131315 -1.136280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110925 0.000000 3 H 1.104667 1.770263 0.000000 4 C 1.502811 2.141833 2.169688 0.000000 5 H 2.222471 2.872302 2.419791 1.082624 0.000000 6 C 2.440913 2.831234 3.363151 1.338821 2.142174 7 C 2.763316 2.882805 3.853469 2.440901 3.462901 8 H 3.853480 3.970389 4.932110 3.363148 4.294507 9 H 3.462912 3.845197 4.294508 2.142176 2.552126 10 H 2.882703 2.560735 3.970305 2.831230 3.845223 11 C 2.576534 2.951452 3.518211 2.878698 3.901727 12 C 1.541882 2.182098 2.184613 2.494586 3.359911 13 H 3.309727 3.905256 4.129808 3.352170 4.244630 14 H 3.328922 3.438267 4.235318 3.861372 4.914384 15 H 2.174646 2.435726 2.569163 3.439847 4.276121 16 H 2.166719 3.073941 2.425358 2.864735 3.498428 6 7 8 9 10 6 C 0.000000 7 C 1.502811 0.000000 8 H 2.169696 1.104666 0.000000 9 H 1.082623 2.222477 2.419808 0.000000 10 H 2.141861 1.110922 1.770264 2.872373 0.000000 11 C 2.494504 1.541879 2.184622 3.359807 2.182108 12 C 2.878812 2.576506 3.518240 3.901876 2.951174 13 H 2.864351 2.166708 2.425533 3.498019 3.073998 14 H 3.439846 2.174662 2.568995 4.276026 2.435946 15 H 3.861286 3.328608 4.235043 4.914335 3.437549 16 H 3.352702 3.309998 4.130199 4.245280 3.905215 11 12 13 14 15 11 C 0.000000 12 C 1.542009 0.000000 13 H 1.107189 2.172427 0.000000 14 H 1.104666 2.182807 1.767723 0.000000 15 H 2.182803 1.104668 2.886721 2.298527 0.000000 16 H 2.172420 1.107186 2.265591 2.886444 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537143 4.6108817 2.6477758 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651796933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000072 0.000000 -0.000201 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(RPM6) = -0.115123129825E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 -0.000092696 0.001209050 -0.001582129 2 1 -0.000005985 0.000418083 -0.000293919 3 1 -0.000031265 -0.000160836 -0.000395014 4 6 0.000468733 0.000069023 0.000959417 5 1 0.000090869 -0.000069805 0.000268686 6 6 0.000468125 -0.000067371 0.000957964 7 6 -0.000089944 -0.001209227 -0.001582552 8 1 -0.000031600 0.000160641 -0.000395043 9 1 0.000090691 0.000069975 0.000268330 10 1 -0.000004873 -0.000418052 -0.000293842 11 6 -0.000331013 -0.000039628 0.000744648 12 6 -0.000329988 0.000038367 0.000743348 13 1 -0.000185456 0.000036099 0.000150594 14 1 0.000084725 0.000031285 0.000149760 15 1 0.000084721 -0.000030918 0.000149462 16 1 -0.000185044 -0.000036688 0.000150288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582552 RMS 0.000516385 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045028090 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94881 # 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 0.090535 1.390944 0.353788 2 1 0 0.174445 1.318679 1.459280 3 1 0 0.106427 2.470043 0.115663 4 6 0 1.250420 0.670654 -0.272559 5 1 0 2.038395 1.275019 -0.705054 6 6 0 1.251955 -0.667837 -0.272512 7 6 0 0.093672 -1.390718 0.353815 8 1 0 0.112046 -2.469803 0.115812 9 1 0 2.041313 -1.270427 -0.704957 10 1 0 0.177269 -1.318132 1.459306 11 6 0 -1.241549 -0.772217 -0.104878 12 6 0 -1.243372 0.769394 -0.104621 13 1 0 -1.464804 -1.132194 -1.128005 14 1 0 -2.057944 -1.149755 0.537014 15 1 0 -2.060417 1.144782 0.537709 16 1 0 -1.467880 1.129173 -1.127542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111024 0.000000 3 H 1.105174 1.770755 0.000000 4 C 1.502152 2.139374 2.167311 0.000000 5 H 2.220077 2.856669 2.415400 1.083150 0.000000 6 C 2.445348 2.847169 3.362916 1.338492 2.140156 7 C 2.781664 2.927355 3.868121 2.445335 3.465444 8 H 3.868135 4.020124 4.939850 3.362915 4.290493 9 H 3.465454 3.856499 4.290492 2.140158 2.545447 10 H 2.927249 2.636812 4.020033 2.847153 3.856511 11 C 2.581490 2.970433 3.518228 2.884424 3.912725 12 C 1.541354 2.181216 2.182359 2.501390 3.374340 13 H 3.313762 3.922749 4.122086 3.369643 4.271530 14 H 3.332370 3.453593 4.238512 3.861939 4.919579 15 H 2.172790 2.423663 2.574811 3.441362 4.285053 16 H 2.165992 3.069982 2.412868 2.886241 3.534647 6 7 8 9 10 6 C 0.000000 7 C 1.502153 0.000000 8 H 2.167319 1.105173 0.000000 9 H 1.083148 2.220084 2.415417 0.000000 10 H 2.139399 1.111021 1.770756 2.856742 0.000000 11 C 2.501312 1.541350 2.182366 3.374240 2.181224 12 C 2.884524 2.581460 3.518259 3.912855 2.970161 13 H 2.885876 2.165982 2.413035 3.534252 3.070042 14 H 3.441368 2.172805 2.574645 4.284970 2.423871 15 H 3.861846 3.332068 4.238256 4.919516 3.452900 16 H 3.370137 3.314018 4.122466 4.272130 3.922703 11 12 13 14 15 11 C 0.000000 12 C 1.541612 0.000000 13 H 1.107347 2.170803 0.000000 14 H 1.105017 2.181366 1.767601 0.000000 15 H 2.181364 1.105019 2.883397 2.294539 0.000000 16 H 2.170795 1.107345 2.261369 2.883130 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416830 4.6071124 2.6283962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490865876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 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(RPM6) = -0.146048534569E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 -0.000050751 0.000808045 -0.001062016 2 1 -0.000009856 0.000290441 -0.000272696 3 1 -0.000019552 -0.000186952 -0.000253097 4 6 0.000290407 0.000077818 0.000666576 5 1 0.000031748 -0.000056918 0.000197116 6 6 0.000290251 -0.000076823 0.000665812 7 6 -0.000048911 -0.000808195 -0.001062309 8 1 -0.000019976 0.000186852 -0.000253146 9 1 0.000031650 0.000056954 0.000196917 10 1 -0.000009085 -0.000290476 -0.000272664 11 6 -0.000200122 -0.000050825 0.000507895 12 6 -0.000199605 0.000050121 0.000507056 13 1 -0.000118166 0.000028569 0.000126717 14 1 0.000074960 0.000024504 0.000090772 15 1 0.000074906 -0.000024195 0.000090605 16 1 -0.000117897 -0.000028919 0.000126461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062309 RMS 0.000351445 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066020287 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21013 # 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 0.089566 1.399868 0.340268 2 1 0 0.174994 1.357017 1.447285 3 1 0 0.103528 2.472838 0.073725 4 6 0 1.254268 0.670495 -0.264747 5 1 0 2.053194 1.271828 -0.682409 6 6 0 1.255800 -0.667667 -0.264708 7 6 0 0.092726 -1.399646 0.340292 8 1 0 0.109157 -2.472610 0.073871 9 1 0 2.056098 -1.267198 -0.682330 10 1 0 0.177916 -1.356469 1.447312 11 6 0 -1.244285 -0.772035 -0.098746 12 6 0 -1.246101 0.769205 -0.098498 13 1 0 -1.484094 -1.130164 -1.118943 14 1 0 -2.053032 -1.147794 0.554343 15 1 0 -2.055495 1.142843 0.555006 16 1 0 -1.487137 1.127084 -1.118492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111135 0.000000 3 H 1.105669 1.771111 0.000000 4 C 1.501518 2.137101 2.164996 0.000000 5 H 2.217678 2.840861 2.411506 1.083663 0.000000 6 C 2.449652 2.863286 3.362296 1.338163 2.138212 7 C 2.799515 2.971765 3.881663 2.449640 3.467870 8 H 3.881679 4.068985 4.945451 3.362298 4.286263 9 H 3.467880 3.867857 4.286259 2.138215 2.539028 10 H 2.971657 2.713487 4.068890 2.863261 3.867858 11 C 2.586321 2.989553 3.517890 2.889847 3.923188 12 C 1.540863 2.180477 2.180258 2.507832 3.388056 13 H 3.317645 3.940072 4.113955 3.386835 4.297969 14 H 3.335736 3.469225 4.241547 3.862035 4.923943 15 H 2.171052 2.411870 2.581066 3.442331 4.292920 16 H 2.165268 3.065740 2.400552 2.907345 3.570023 6 7 8 9 10 6 C 0.000000 7 C 1.501519 0.000000 8 H 2.165004 1.105668 0.000000 9 H 1.083662 2.217685 2.411522 0.000000 10 H 2.137123 1.111133 1.771113 2.840935 0.000000 11 C 2.507760 1.540859 2.180265 3.387962 2.180484 12 C 2.889936 2.586292 3.517925 3.923304 2.989288 13 H 2.906998 2.165259 2.400711 3.569645 3.065804 14 H 3.442344 2.171065 2.580901 4.292850 2.412067 15 H 3.861936 3.335447 4.241310 4.923871 3.468558 16 H 3.387297 3.317888 4.114326 4.298528 3.940024 11 12 13 14 15 11 C 0.000000 12 C 1.541241 0.000000 13 H 1.107505 2.169228 0.000000 14 H 1.105347 2.179960 1.767452 0.000000 15 H 2.179957 1.105348 2.880133 2.290639 0.000000 16 H 2.169220 1.107503 2.257251 2.879876 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296588 4.6038771 2.6098664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376452609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 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(RPM6) = -0.165854968927E-02 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-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 -0.000014249 0.000482523 -0.000597190 2 1 -0.000013181 0.000177200 -0.000252953 3 1 -0.000009681 -0.000206416 -0.000126892 4 6 0.000135008 0.000085876 0.000405961 5 1 -0.000016720 -0.000045942 0.000131021 6 6 0.000135073 -0.000085395 0.000405630 7 6 -0.000013197 -0.000482579 -0.000597327 8 1 -0.000010162 0.000206385 -0.000126931 9 1 -0.000016781 0.000045871 0.000130925 10 1 -0.000012714 -0.000177258 -0.000252950 11 6 -0.000086751 -0.000060748 0.000298584 12 6 -0.000086587 0.000060405 0.000298194 13 1 -0.000058799 0.000022219 0.000102930 14 1 0.000063730 0.000018563 0.000039155 15 1 0.000063662 -0.000018329 0.000039105 16 1 -0.000058651 -0.000022375 0.000102739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597327 RMS 0.000211599 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109167203 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47146 # 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 0.088621 1.408597 0.326693 2 1 0 0.175459 1.395726 1.434468 3 1 0 0.100752 2.474584 0.031575 4 6 0 1.257878 0.670338 -0.256848 5 1 0 2.067274 1.268734 -0.659615 6 6 0 1.259408 -0.667499 -0.256814 7 6 0 0.091802 -1.408377 0.326715 8 1 0 0.106388 -2.474366 0.031720 9 1 0 2.070167 -1.264069 -0.659547 10 1 0 0.178475 -1.395175 1.434496 11 6 0 -1.246806 -0.771871 -0.092591 12 6 0 -1.248617 0.769034 -0.092349 13 1 0 -1.503073 -1.128164 -1.109600 14 1 0 -2.047741 -1.145871 0.571563 15 1 0 -2.050194 1.140939 0.572209 16 1 0 -1.506096 1.125032 -1.109154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500903 2.135034 2.162737 0.000000 5 H 2.215273 2.824938 2.408117 1.084169 0.000000 6 C 2.453854 2.879632 3.361300 1.337838 2.136328 7 C 2.816976 3.016141 3.894172 2.453841 3.470197 8 H 3.894191 4.117048 4.948953 3.361303 4.281801 9 H 3.470207 3.879346 4.281795 2.136331 2.532805 10 H 3.016030 2.790903 4.116948 2.879600 3.879340 11 C 2.591063 3.008857 3.517215 2.894890 3.933029 12 C 1.540404 2.179886 2.178314 2.513826 3.400974 13 H 3.321383 3.957243 4.105402 3.403622 4.323770 14 H 3.339058 3.485245 4.244443 3.861605 4.927420 15 H 2.169436 2.400404 2.587946 3.442694 4.299682 16 H 2.164529 3.061194 2.388412 2.927921 3.604401 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162746 1.106149 0.000000 9 H 1.084168 2.215280 2.408131 0.000000 10 H 2.135055 1.111245 1.771336 2.825014 0.000000 11 C 2.513756 1.540399 2.178320 3.400883 2.179893 12 C 2.894972 2.591034 3.517254 3.933135 3.008596 13 H 2.927585 2.164520 2.388564 3.604034 3.061262 14 H 3.442714 2.169447 2.587780 4.299624 2.400593 15 H 3.861501 3.338776 4.244220 4.927338 3.484592 16 H 3.404066 3.321620 4.105772 4.324304 3.957193 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167697 0.000000 14 H 1.105655 2.178586 1.767282 0.000000 15 H 2.178585 1.105656 2.876917 2.286811 0.000000 16 H 2.167688 1.107665 2.253199 2.876663 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174317 4.6014125 2.5921932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309219089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000080 0.000000 -0.000246 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(RPM6) = -0.175963088464E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000016253 0.000211522 -0.000190313 2 1 -0.000015967 0.000075253 -0.000233880 3 1 -0.000001544 -0.000219733 -0.000015126 4 6 0.000011113 0.000093044 0.000175703 5 1 -0.000055097 -0.000036517 0.000072258 6 6 0.000011301 -0.000092956 0.000175653 7 6 0.000016668 -0.000211452 -0.000190303 8 1 -0.000002058 0.000219706 -0.000015146 9 1 -0.000055141 0.000036360 0.000072224 10 1 -0.000015764 -0.000075306 -0.000233847 11 6 0.000001502 -0.000068635 0.000115798 12 6 0.000001402 0.000068579 0.000115833 13 1 -0.000008402 0.000016726 0.000080616 14 1 0.000052053 0.000013490 -0.000005019 15 1 0.000052030 -0.000013345 -0.000004997 16 1 -0.000008350 -0.000016735 0.000080546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233880 RMS 0.000105561 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227990711 at pt 71 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73280 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.368634 1.415522 0.518436 2 1 0 0.022919 1.036421 1.475486 3 1 0 0.241652 2.484111 0.408450 4 6 0 1.231157 0.712730 -0.278591 5 1 0 1.813024 1.222144 -1.046714 6 6 0 1.232910 -0.710051 -0.278431 7 6 0 0.371916 -1.414728 0.518544 8 1 0 0.247489 -2.483639 0.408822 9 1 0 1.816251 -1.218225 -1.046257 10 1 0 0.024796 -1.036176 1.475292 11 6 0 -1.498451 -0.685211 -0.256486 12 6 0 -1.500138 0.681958 -0.256052 13 1 0 -1.307675 -1.246910 -1.163382 14 1 0 -1.998728 -1.252185 0.519037 15 1 0 -2.001901 1.247128 0.519833 16 1 0 -1.310979 1.244704 -1.162648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085901 0.000000 3 H 1.081714 1.811688 0.000000 4 C 1.368617 2.154391 2.142180 0.000000 5 H 2.138540 3.098461 2.485815 1.089993 0.000000 6 C 2.428998 2.755081 3.414245 1.422782 2.158742 7 C 2.830252 2.654368 3.902568 2.428951 3.388203 8 H 3.902582 3.684973 4.967753 3.414222 4.278119 9 H 3.388286 3.828663 4.278181 2.158758 2.440371 10 H 2.654170 2.072598 3.684779 2.755011 3.828614 11 C 2.915406 2.877206 3.676235 3.066837 3.902349 12 C 2.151803 2.333146 2.592904 2.731562 3.448766 13 H 3.567502 3.734663 4.334926 3.326968 3.981030 14 H 3.566660 3.199933 4.357917 3.863840 4.806592 15 H 2.376509 2.248903 2.564383 3.372792 4.124117 16 H 2.382504 2.963514 2.532813 2.743540 3.126235 6 7 8 9 10 6 C 0.000000 7 C 1.368595 0.000000 8 H 2.142192 1.081707 0.000000 9 H 1.089993 2.138533 2.485868 0.000000 10 H 2.154401 1.085892 1.811657 3.098494 0.000000 11 C 2.731562 2.152008 2.593315 3.448926 2.332919 12 C 3.067204 2.915592 3.676583 3.903019 2.876623 13 H 2.743342 2.382869 2.533744 3.126252 2.963526 14 H 3.372440 2.376209 2.564004 4.123756 2.248495 15 H 3.864165 3.566578 4.357832 4.807170 3.199043 16 H 3.327804 3.568070 4.335768 3.982353 3.734358 11 12 13 14 15 11 C 0.000000 12 C 1.367171 0.000000 13 H 1.083679 2.140286 0.000000 14 H 1.083131 2.142490 1.818822 0.000000 15 H 2.142444 1.083134 3.087942 2.499315 0.000000 16 H 2.140292 1.083688 2.491616 3.087963 1.818823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834252 3.8274425 2.4373425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257548236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000877 0.000000 -0.002918 Rot= 0.999999 -0.000002 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876864035 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 0.010108497 0.003805749 0.003810334 2 1 -0.000490346 -0.000063473 -0.000616286 3 1 0.000422362 0.000211439 0.000279790 4 6 -0.000173560 0.002598986 0.000635839 5 1 -0.000228764 -0.000161271 -0.000288513 6 6 -0.000165065 -0.002590019 0.000631601 7 6 0.010102239 -0.003784831 0.003816530 8 1 0.000422942 -0.000210158 0.000275294 9 1 -0.000231419 0.000161305 -0.000290613 10 1 -0.000478024 0.000059764 -0.000605277 11 6 -0.010448291 0.002428180 -0.004165511 12 6 -0.010446864 -0.002459510 -0.004171007 13 1 0.000356207 -0.000023605 0.000289817 14 1 0.000441748 -0.000017263 0.000051850 15 1 0.000453660 0.000022952 0.000056427 16 1 0.000354678 0.000021755 0.000289724 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448291 RMS 0.003367830 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 = 0.000022818 at pt 26 Maximum DWI gradient std dev = 0.032783350 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 0.385804 1.421614 0.524167 2 1 0 0.012781 1.034432 1.467264 3 1 0 0.251026 2.488874 0.414151 4 6 0 1.230576 0.717390 -0.277208 5 1 0 1.809294 1.219574 -1.052671 6 6 0 1.232330 -0.714699 -0.277055 7 6 0 0.389083 -1.420777 0.524285 8 1 0 0.256845 -2.488369 0.414452 9 1 0 1.812453 -1.215650 -1.052266 10 1 0 0.014838 -1.034281 1.467171 11 6 0 -1.515772 -0.680191 -0.263363 12 6 0 -1.517449 0.676885 -0.262942 13 1 0 -1.301046 -1.248992 -1.160205 14 1 0 -1.992303 -1.254217 0.521569 15 1 0 -1.995336 1.249220 0.522409 16 1 0 -1.304359 1.246768 -1.159491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085582 0.000000 3 H 1.081348 1.811411 0.000000 4 C 1.360799 2.150982 2.139077 0.000000 5 H 2.133908 3.100292 2.488150 1.090159 0.000000 6 C 2.433597 2.754888 3.421053 1.432090 2.162379 7 C 2.842392 2.656852 3.913637 2.433569 3.387513 8 H 3.913647 3.684849 4.977247 3.421029 4.279181 9 H 3.387570 3.827495 4.279244 2.162392 2.435226 10 H 2.656744 2.068713 3.684733 2.754855 3.827472 11 C 2.941730 2.876017 3.691012 3.081534 3.910010 12 C 2.190099 2.337318 2.620928 2.748360 3.461994 13 H 3.579763 3.720720 4.342714 3.324974 3.972354 14 H 3.579870 3.186317 4.365180 3.861636 4.801044 15 H 2.387373 2.229668 2.567996 3.365820 4.117884 16 H 2.392055 2.946148 2.537400 2.735792 3.115603 6 7 8 9 10 6 C 0.000000 7 C 1.360793 0.000000 8 H 2.139079 1.081344 0.000000 9 H 1.090159 2.133910 2.488171 0.000000 10 H 2.150987 1.085575 1.811397 3.100303 0.000000 11 C 2.748353 2.190280 2.621280 3.462104 2.337283 12 C 3.081881 2.941899 3.691316 3.910622 2.875636 13 H 2.735584 2.392394 2.538232 3.115548 2.946312 14 H 3.365582 2.387205 2.567737 4.117598 2.229608 15 H 3.861858 3.579712 4.365037 4.801504 3.185553 16 H 3.325784 3.580313 4.343490 3.973603 3.720594 11 12 13 14 15 11 C 0.000000 12 C 1.357077 0.000000 13 H 1.083498 2.135629 0.000000 14 H 1.082916 2.137779 1.818303 0.000000 15 H 2.137766 1.082922 3.091001 2.503439 0.000000 16 H 2.135630 1.083502 2.495763 3.090980 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606897 3.7812529 2.4149524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312803758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000353 0.000000 -0.000117 Rot= 1.000000 -0.000001 -0.000046 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(RPM6) = 0.109542600858 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-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 0.015320962 0.005909114 0.005796330 2 1 -0.000631744 -0.000051621 -0.000720444 3 1 0.000833248 0.000403992 0.000505949 4 6 -0.000036563 0.003471693 0.000852022 5 1 -0.000275722 -0.000218946 -0.000429970 6 6 -0.000035815 -0.003468226 0.000849668 7 6 0.015328389 -0.005871645 0.005796696 8 1 0.000833084 -0.000401754 0.000504379 9 1 -0.000278328 0.000218722 -0.000431410 10 1 -0.000629069 0.000048985 -0.000716534 11 6 -0.016027608 0.003355893 -0.006366023 12 6 -0.016023230 -0.003396900 -0.006369383 13 1 0.000377771 -0.000084903 0.000284937 14 1 0.000432065 -0.000088116 0.000080197 15 1 0.000433642 0.000088574 0.000079049 16 1 0.000378919 0.000085138 0.000284537 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027608 RMS 0.005113060 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 = 0.000017214 at pt 45 Maximum DWI gradient std dev = 0.020714254 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 0.402762 1.428120 0.530406 2 1 0 0.004952 1.033785 1.460011 3 1 0 0.263306 2.494518 0.421236 4 6 0 1.230557 0.721171 -0.276242 5 1 0 1.806290 1.216999 -1.058263 6 6 0 1.232313 -0.718477 -0.276092 7 6 0 0.406048 -1.427242 0.530526 8 1 0 0.269128 -2.493982 0.421524 9 1 0 1.809422 -1.213079 -1.057874 10 1 0 0.007038 -1.033669 1.459937 11 6 0 -1.533496 -0.676388 -0.270383 12 6 0 -1.535168 0.673037 -0.269966 13 1 0 -1.297053 -1.250777 -1.157955 14 1 0 -1.988486 -1.256020 0.522924 15 1 0 -1.991520 1.251030 0.523757 16 1 0 -1.300351 1.248556 -1.157242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085320 0.000000 3 H 1.081004 1.810950 0.000000 4 C 1.354881 2.148118 2.137009 0.000000 5 H 2.130336 3.101627 2.490336 1.090353 0.000000 6 C 2.438539 2.755157 3.427620 1.439650 2.165020 7 C 2.855364 2.661104 3.925878 2.438517 3.387762 8 H 3.925888 3.686920 4.988503 3.427599 4.280656 9 H 3.387810 3.826781 4.280714 2.165030 2.430080 10 H 2.661020 2.067455 3.686825 2.755137 3.826767 11 C 2.969733 2.878503 3.709647 3.097288 3.919163 12 C 2.228524 2.344126 2.651426 2.766150 3.476010 13 H 3.593942 3.710551 4.353825 3.324877 3.966181 14 H 3.594820 3.177284 4.375779 3.861371 4.797530 15 H 2.400831 2.215777 2.577016 3.361923 4.114281 16 H 2.404370 2.932568 2.547359 2.731262 3.108378 6 7 8 9 10 6 C 0.000000 7 C 1.354877 0.000000 8 H 2.137010 1.081001 0.000000 9 H 1.090353 2.130338 2.490349 0.000000 10 H 2.148124 1.085317 1.810940 3.101636 0.000000 11 C 2.766135 2.228692 2.651761 3.476101 2.344121 12 C 3.097628 2.969895 3.709939 3.919759 2.878161 13 H 2.731065 2.404717 2.548183 3.108316 2.932771 14 H 3.361685 2.400661 2.576752 4.113985 2.215751 15 H 3.861582 3.594652 4.375625 4.797974 3.176558 16 H 3.325663 3.594475 4.354579 3.967393 3.710450 11 12 13 14 15 11 C 0.000000 12 C 1.349426 0.000000 13 H 1.083333 2.132201 0.000000 14 H 1.082740 2.134345 1.817542 0.000000 15 H 2.134335 1.082742 3.093457 2.507052 0.000000 16 H 2.132201 1.083337 2.499335 3.093442 1.817547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353053 3.7316057 2.3907634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974948791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000377 0.000000 -0.000093 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(RPM6) = 0.106579088253 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 0.017283916 0.007024160 0.006930255 2 1 -0.000504014 0.000055673 -0.000663414 3 1 0.001225798 0.000540535 0.000697832 4 6 0.000418625 0.003233522 0.000645166 5 1 -0.000229076 -0.000234581 -0.000447918 6 6 0.000419343 -0.003229658 0.000642250 7 6 0.017292397 -0.006981965 0.006931762 8 1 0.001226347 -0.000537471 0.000696982 9 1 -0.000231193 0.000234281 -0.000449147 10 1 -0.000501768 -0.000058066 -0.000662011 11 6 -0.018583635 0.002821006 -0.007356033 12 6 -0.018581107 -0.002867745 -0.007359232 13 1 0.000177657 -0.000094540 0.000199329 14 1 0.000204070 -0.000098829 -0.000002413 15 1 0.000203711 0.000099336 -0.000002916 16 1 0.000178929 0.000094343 0.000199508 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583635 RMS 0.005837888 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 = 0.000010741 at pt 45 Maximum DWI gradient std dev = 0.011147481 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78347 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419456 1.434883 0.537008 2 1 0 -0.000177 1.034662 1.454098 3 1 0 0.278801 2.500988 0.429724 4 6 0 1.231021 0.724167 -0.275626 5 1 0 1.804189 1.214508 -1.063268 6 6 0 1.232778 -0.721470 -0.275478 7 6 0 0.422751 -1.433964 0.537129 8 1 0 0.284631 -2.500413 0.430005 9 1 0 1.807300 -1.210590 -1.062892 10 1 0 0.001931 -1.034570 1.454034 11 6 0 -1.551491 -0.673675 -0.277488 12 6 0 -1.553160 0.670279 -0.277073 13 1 0 -1.296102 -1.252277 -1.156809 14 1 0 -1.987826 -1.257549 0.522886 15 1 0 -1.990869 1.252560 0.523712 16 1 0 -1.299387 1.250053 -1.156094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085046 0.000000 3 H 1.080682 1.810327 0.000000 4 C 1.350603 2.145741 2.135728 0.000000 5 H 2.127659 3.102453 2.492160 1.090566 0.000000 6 C 2.443662 2.756014 3.433892 1.445638 2.166825 7 C 2.868848 2.667173 3.939048 2.443645 3.388811 8 H 3.939059 3.691428 5.001405 3.433874 4.282471 9 H 3.388852 3.826666 4.282525 2.166834 2.425100 10 H 2.667107 2.069233 3.691346 2.756001 3.826655 11 C 2.999008 2.885027 3.732104 3.113895 3.929793 12 C 2.266839 2.354036 2.684611 2.784703 3.490857 13 H 3.610122 3.704908 4.368570 3.327036 3.963027 14 H 3.611703 3.173663 4.390089 3.863392 4.796491 15 H 2.417247 2.208156 2.592066 3.361357 4.113687 16 H 2.419747 2.923601 2.563266 2.730338 3.105167 6 7 8 9 10 6 C 0.000000 7 C 1.350601 0.000000 8 H 2.135727 1.080679 0.000000 9 H 1.090566 2.127660 2.492169 0.000000 10 H 2.145746 1.085043 1.810318 3.102459 0.000000 11 C 2.784680 2.266995 2.684932 3.490933 2.354046 12 C 3.114228 2.999164 3.732389 3.930378 2.884710 13 H 2.730153 2.420101 2.564087 3.105102 2.923831 14 H 3.361110 2.417066 2.591795 4.113378 2.208142 15 H 3.863599 3.611530 4.389931 4.796927 3.172966 16 H 3.327799 3.610638 4.369304 3.964209 3.704821 11 12 13 14 15 11 C 0.000000 12 C 1.343956 0.000000 13 H 1.083148 2.129844 0.000000 14 H 1.082541 2.131992 1.816559 0.000000 15 H 2.131984 1.082542 3.095329 2.510111 0.000000 16 H 2.129844 1.083152 2.502332 3.095318 1.816564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079470 3.6790977 2.3651096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271665957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 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(RPM6) = 0.103396605348 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 0.017513615 0.007308294 0.007299465 2 1 -0.000293547 0.000180652 -0.000528117 3 1 0.001537885 0.000617549 0.000828202 4 6 0.000806909 0.002656032 0.000423178 5 1 -0.000154671 -0.000227822 -0.000407776 6 6 0.000806713 -0.002652106 0.000420245 7 6 0.017523138 -0.007265691 0.007300402 8 1 0.001538799 -0.000613797 0.000827769 9 1 -0.000156492 0.000227624 -0.000408798 10 1 -0.000291829 -0.000182154 -0.000527223 11 6 -0.019259065 0.002064349 -0.007594765 12 6 -0.019258486 -0.002112018 -0.007596951 13 1 -0.000078632 -0.000087603 0.000087791 14 1 -0.000077976 -0.000093619 -0.000105478 15 1 -0.000078947 0.000093352 -0.000106071 16 1 -0.000077413 0.000086959 0.000088128 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259065 RMS 0.005979943 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654635 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04467 # 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 0.435874 1.441681 0.543773 2 1 0 -0.002795 1.036975 1.449585 3 1 0 0.297297 2.508058 0.439369 4 6 0 1.231838 0.726529 -0.275229 5 1 0 1.802914 1.212114 -1.067645 6 6 0 1.233594 -0.723827 -0.275084 7 6 0 0.439178 -1.440722 0.543895 8 1 0 0.303139 -2.507439 0.439647 9 1 0 1.806006 -1.208198 -1.067280 10 1 0 -0.000668 -1.036897 1.449527 11 6 0 -1.569600 -0.671752 -0.284607 12 6 0 -1.571268 0.668311 -0.284194 13 1 0 -1.298021 -1.253530 -1.156725 14 1 0 -1.990158 -1.258848 0.521562 15 1 0 -1.993213 1.253851 0.522383 16 1 0 -1.301294 1.251298 -1.156006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084764 0.000000 3 H 1.080399 1.809607 0.000000 4 C 1.347503 2.143752 2.134915 0.000000 5 H 2.125598 3.102854 2.493480 1.090800 0.000000 6 C 2.448737 2.757456 3.439793 1.450357 2.167983 7 C 2.882406 2.674808 3.952711 2.448724 3.390336 8 H 3.952722 3.698167 5.015500 3.439778 4.284429 9 H 3.390371 3.827162 4.284478 2.167990 2.420315 10 H 2.674754 2.073873 3.698095 2.757449 3.827155 11 C 3.028983 2.895176 3.757743 3.131027 3.941567 12 C 2.304832 2.366857 2.720248 2.803725 3.506369 13 H 3.627981 3.703629 4.386582 3.331344 3.962718 14 H 3.630286 3.175159 4.407809 3.867538 4.797773 15 H 2.436432 2.206469 2.612731 3.363808 4.115885 16 H 2.437877 2.919099 2.584601 2.732747 3.105713 6 7 8 9 10 6 C 0.000000 7 C 1.347502 0.000000 8 H 2.134914 1.080397 0.000000 9 H 1.090800 2.125599 2.493484 0.000000 10 H 2.143758 1.084762 1.809599 3.102859 0.000000 11 C 2.803694 2.304977 2.720559 3.506432 2.366875 12 C 3.131355 3.029133 3.758023 3.942143 2.894876 13 H 2.732572 2.438239 2.585421 3.105647 2.919350 14 H 3.363550 2.436236 2.612451 4.115561 2.206456 15 H 3.867745 3.630112 4.407650 4.798206 3.174486 16 H 3.332087 3.628481 4.387301 3.963875 3.703548 11 12 13 14 15 11 C 0.000000 12 C 1.340064 0.000000 13 H 1.082963 2.128249 0.000000 14 H 1.082340 2.130411 1.815414 0.000000 15 H 2.130405 1.082340 3.096716 2.512701 0.000000 16 H 2.128249 1.082967 2.504830 3.096708 1.815420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797914 3.6248065 2.3385811 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301973930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216542015 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-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 0.016861414 0.007062915 0.007169339 2 1 -0.000087827 0.000288981 -0.000377714 3 1 0.001750084 0.000641099 0.000895858 4 6 0.001063506 0.002059491 0.000276681 5 1 -0.000082123 -0.000211541 -0.000345581 6 6 0.001062529 -0.002055577 0.000273803 7 6 0.016871052 -0.007022019 0.007169946 8 1 0.001751149 -0.000636861 0.000895680 9 1 -0.000083705 0.000211473 -0.000346452 10 1 -0.000086337 -0.000289741 -0.000377126 11 6 -0.018868389 0.001424182 -0.007404793 12 6 -0.018869007 -0.001470445 -0.007406300 13 1 -0.000310088 -0.000074825 -0.000014854 14 1 -0.000331031 -0.000082332 -0.000196747 15 1 -0.000332188 0.000081441 -0.000197284 16 1 -0.000309040 0.000073758 -0.000014456 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869007 RMS 0.005805214 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= -0.0001486405 Current lowest Hessian eigenvalue = 0.0000209353 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490096 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30589 # 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 0.452029 1.448363 0.550564 2 1 0 -0.003225 1.040556 1.446399 3 1 0 0.318432 2.515495 0.449885 4 6 0 1.232912 0.728390 -0.274950 5 1 0 1.802355 1.209814 -1.071417 6 6 0 1.234667 -0.725685 -0.274808 7 6 0 0.455342 -1.447365 0.550687 8 1 0 0.324287 -2.514825 0.450161 9 1 0 1.805430 -1.205898 -1.071062 10 1 0 -0.001083 -1.040485 1.446346 11 6 0 -1.587731 -0.670376 -0.291696 12 6 0 -1.589400 0.666891 -0.291285 13 1 0 -1.302471 -1.254575 -1.157590 14 1 0 -1.995160 -1.259955 0.519127 15 1 0 -1.998229 1.254946 0.519941 16 1 0 -1.305732 1.252331 -1.156867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084473 0.000000 3 H 1.080164 1.808853 0.000000 4 C 1.345219 2.142085 2.134339 0.000000 5 H 2.123938 3.102929 2.494231 1.091052 0.000000 6 C 2.453619 2.759445 3.445274 1.454076 2.168642 7 C 2.895730 2.683716 3.966505 2.453610 3.392088 8 H 3.966517 3.706816 5.030323 3.445261 4.286353 9 H 3.392118 3.828237 4.286397 2.168649 2.415713 10 H 2.683673 2.081042 3.706753 2.759442 3.828232 11 C 3.059261 2.908423 3.785918 3.148469 3.954208 12 C 2.342401 2.382251 2.757987 2.823030 3.522411 13 H 3.647182 3.706268 4.407350 3.337569 3.964919 14 H 3.650303 3.181193 4.428490 3.873567 4.801115 15 H 2.458071 2.210051 2.638335 3.368885 4.120546 16 H 2.458348 2.918624 2.610584 2.738066 3.109553 6 7 8 9 10 6 C 0.000000 7 C 1.345218 0.000000 8 H 2.134337 1.080163 0.000000 9 H 1.091052 2.123938 2.494232 0.000000 10 H 2.142090 1.084472 1.808847 3.102933 0.000000 11 C 2.822991 2.342534 2.758288 3.522462 2.382273 12 C 3.148793 3.059406 3.786193 3.954777 2.908134 13 H 2.737901 2.458716 2.611404 3.109486 2.918891 14 H 3.368614 2.457860 2.638046 4.120207 2.210033 15 H 3.873776 3.650128 4.428331 4.801548 3.180538 16 H 3.338294 3.647667 4.408056 3.966053 3.706188 11 12 13 14 15 11 C 0.000000 12 C 1.337269 0.000000 13 H 1.082790 2.127169 0.000000 14 H 1.082144 2.129354 1.814174 0.000000 15 H 2.129349 1.082144 3.097723 2.514903 0.000000 16 H 2.127168 1.082792 2.506908 3.097717 1.814179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517050 3.5695558 2.3116152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151481492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971563559756E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 0.015784919 0.006524141 0.006752752 2 1 0.000077561 0.000366973 -0.000242459 3 1 0.001863174 0.000623291 0.000909600 4 6 0.001209826 0.001551898 0.000206042 5 1 -0.000022947 -0.000192152 -0.000281264 6 6 0.001208332 -0.001548090 0.000203283 7 6 0.015794133 -0.006485968 0.006753163 8 1 0.001864248 -0.000618787 0.000909575 9 1 -0.000024326 0.000192199 -0.000282018 10 1 0.000078925 -0.000367163 -0.000242057 11 6 -0.017907277 0.000963269 -0.006984643 12 6 -0.017908447 -0.001006877 -0.006985679 13 1 -0.000484665 -0.000061299 -0.000095290 14 1 -0.000524250 -0.000069988 -0.000262833 15 1 -0.000525401 0.000068633 -0.000263284 16 1 -0.000483806 0.000059919 -0.000094885 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908447 RMS 0.005466520 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117534 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56715 # 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 0.467946 1.454832 0.557299 2 1 0 -0.001834 1.045198 1.444398 3 1 0 0.341764 2.523081 0.460987 4 6 0 1.234189 0.729860 -0.274720 5 1 0 1.802391 1.207594 -1.074650 6 6 0 1.235943 -0.727152 -0.274581 7 6 0 0.471268 -1.453795 0.557422 8 1 0 0.347631 -2.522355 0.461264 9 1 0 1.805450 -1.203677 -1.074303 10 1 0 0.000325 -1.045128 1.444348 11 6 0 -1.605843 -0.669375 -0.298730 12 6 0 -1.607513 0.665846 -0.298319 13 1 0 -1.309045 -1.255450 -1.159264 14 1 0 -2.002457 -1.260907 0.515779 15 1 0 -2.005541 1.255878 0.516587 16 1 0 -1.312297 1.253187 -1.158537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084176 0.000000 3 H 1.079979 1.808119 0.000000 4 C 1.343491 2.140691 2.133853 0.000000 5 H 2.122528 3.102773 2.494417 1.091316 0.000000 6 C 2.458230 2.761920 3.450308 1.457013 2.168920 7 C 2.908629 2.693607 3.980152 2.458223 3.393897 8 H 3.980164 3.717003 5.045439 3.450298 4.288108 9 H 3.393922 3.829826 4.288148 2.168925 2.411273 10 H 2.693571 2.090326 3.716947 2.761920 3.829824 11 C 3.089602 2.924226 3.816035 3.166105 3.967509 12 C 2.379519 2.399828 2.797418 2.842521 3.538874 13 H 3.667412 3.712255 4.430313 3.345432 3.969229 14 H 3.671492 3.191073 4.451623 3.881227 4.806229 15 H 2.481809 2.218121 2.668095 3.376198 4.127313 16 H 2.480729 2.921617 2.640342 2.745832 3.116151 6 7 8 9 10 6 C 0.000000 7 C 1.343491 0.000000 8 H 2.133851 1.079978 0.000000 9 H 1.091316 2.122528 2.494416 0.000000 10 H 2.140696 1.084175 1.808114 3.102776 0.000000 11 C 2.842476 2.379643 2.797711 3.538914 2.399851 12 C 3.166425 3.089742 3.816305 3.968071 2.923947 13 H 2.745674 2.481102 2.641162 3.116084 2.921897 14 H 3.375915 2.481584 2.667796 4.126959 2.218094 15 H 3.881439 3.671319 4.451463 4.806662 3.190434 16 H 3.346139 3.667884 4.431008 3.970343 3.712175 11 12 13 14 15 11 C 0.000000 12 C 1.335223 0.000000 13 H 1.082632 2.126426 0.000000 14 H 1.081960 2.128642 1.812903 0.000000 15 H 2.128639 1.081959 3.098444 2.516788 0.000000 16 H 2.126426 1.082634 2.508639 3.098439 1.812908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242655 3.5139189 2.2845069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886704463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942780807279E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 0.014524703 0.005851846 0.006196304 2 1 0.000196389 0.000413043 -0.000133275 3 1 0.001889420 0.000577047 0.000882340 4 6 0.001285578 0.001150710 0.000186506 5 1 0.000020472 -0.000172510 -0.000224065 6 6 0.001283814 -0.001147055 0.000183922 7 6 0.014533199 -0.005816829 0.006196605 8 1 0.001890414 -0.000572467 0.000882402 9 1 0.000019272 0.000172642 -0.000224720 10 1 0.000197663 -0.000412829 -0.000132994 11 6 -0.016666441 0.000649385 -0.006452204 12 6 -0.016667750 -0.000689752 -0.006452901 13 1 -0.000598492 -0.000048891 -0.000151320 14 1 -0.000654691 -0.000058266 -0.000302651 15 1 -0.000655750 0.000056606 -0.000303013 16 1 -0.000597801 0.000047320 -0.000150936 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667750 RMS 0.005051001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251523 at pt 47 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82842 # 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 0.483655 1.461034 0.563932 2 1 0 0.001054 1.050686 1.443419 3 1 0 0.366829 2.530629 0.472422 4 6 0 1.235645 0.731026 -0.274492 5 1 0 1.802910 1.205443 -1.077426 6 6 0 1.237397 -0.728313 -0.274356 7 6 0 0.486987 -1.459959 0.564056 8 1 0 0.372709 -2.529843 0.472700 9 1 0 1.805954 -1.201524 -1.077088 10 1 0 0.003229 -1.050612 1.443372 11 6 0 -1.623930 -0.668632 -0.305695 12 6 0 -1.625601 0.665059 -0.305285 13 1 0 -1.317355 -1.256182 -1.161607 14 1 0 -2.011699 -1.261728 0.511702 15 1 0 -2.014796 1.256675 0.512506 16 1 0 -1.320599 1.253899 -1.160876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083875 0.000000 3 H 1.079842 1.807445 0.000000 4 C 1.342146 2.139537 2.133377 0.000000 5 H 2.121277 3.102466 2.494089 1.091588 0.000000 6 C 2.462538 2.764802 3.454891 1.459339 2.168902 7 C 2.920995 2.704210 3.993449 2.462532 3.395657 8 H 3.993460 3.728352 5.060475 3.454883 4.289606 9 H 3.395678 3.831849 4.289642 2.168907 2.406968 10 H 2.704180 2.101299 3.728302 2.764804 3.831848 11 C 3.119878 2.942113 3.847578 3.183894 3.981325 12 C 2.416211 2.419232 2.838126 2.862172 3.555686 13 H 3.688412 3.721022 4.454937 3.354665 3.975266 14 H 3.693637 3.204143 4.476708 3.890298 4.812848 15 H 2.507323 2.229951 2.701241 3.385416 4.135866 16 H 2.504636 2.927526 2.673035 2.755623 3.124999 6 7 8 9 10 6 C 0.000000 7 C 1.342146 0.000000 8 H 2.133375 1.079841 0.000000 9 H 1.091588 2.121277 2.494086 0.000000 10 H 2.139541 1.083874 1.807441 3.102468 0.000000 11 C 2.862121 2.416327 2.838410 3.555717 2.419254 12 C 3.184211 3.120013 3.847844 3.981881 2.941839 13 H 2.755471 2.505012 2.673853 3.124930 2.927818 14 H 3.385121 2.507084 2.700933 4.135499 2.229914 15 H 3.890513 3.693464 4.476548 4.813282 3.203516 16 H 3.355358 3.688872 4.455621 3.976362 3.720940 11 12 13 14 15 11 C 0.000000 12 C 1.333691 0.000000 13 H 1.082492 2.125904 0.000000 14 H 1.081789 2.128156 1.811659 0.000000 15 H 2.128154 1.081788 3.098957 2.518406 0.000000 16 H 2.125904 1.082494 2.510083 3.098954 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978247 3.4582572 2.2574359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555102254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916129100202E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 0.013208658 0.005141838 0.005588688 2 1 0.000275029 0.000431066 -0.000050644 3 1 0.001845679 0.000513719 0.000826937 4 6 0.001322345 0.000844761 0.000195517 5 1 0.000049626 -0.000153675 -0.000176998 6 6 0.001320518 -0.000841256 0.000193147 7 6 0.013216287 -0.005110069 0.005588940 8 1 0.001846539 -0.000509259 0.000827038 9 1 0.000048582 0.000153863 -0.000177567 10 1 0.000276226 -0.000430577 -0.000050436 11 6 -0.015312519 0.000438668 -0.005875878 12 6 -0.015313757 -0.000475592 -0.005876318 13 1 -0.000660150 -0.000038162 -0.000185743 14 1 -0.000731268 -0.000047578 -0.000320504 15 1 -0.000732200 0.000045746 -0.000320782 16 1 -0.000659596 0.000036508 -0.000185395 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313757 RMS 0.004607926 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726823 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08971 # 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 0.499187 1.466940 0.570445 2 1 0 0.005186 1.056817 1.443312 3 1 0 0.393174 2.537986 0.483978 4 6 0 1.237282 0.731951 -0.274235 5 1 0 1.803813 1.203351 -1.079834 6 6 0 1.239031 -0.729234 -0.274101 7 6 0 0.502528 -1.465828 0.570569 8 1 0 0.399067 -2.537135 0.484258 9 1 0 1.806844 -1.199429 -1.079503 10 1 0 0.007378 -1.056735 1.443267 11 6 0 -1.642006 -0.668068 -0.312591 12 6 0 -1.643678 0.664451 -0.312181 13 1 0 -1.327067 -1.256796 -1.164493 14 1 0 -2.022592 -1.262434 0.507052 15 1 0 -2.025702 1.257354 0.507852 16 1 0 -1.330304 1.254489 -1.163757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 H 1.079747 1.806853 0.000000 4 C 1.341073 2.138589 2.132877 0.000000 5 H 2.120130 3.102063 2.493323 1.091864 0.000000 6 C 2.466538 2.768006 3.459029 1.461186 2.168656 7 C 2.932770 2.715284 4.006243 2.466534 3.397307 8 H 4.006254 3.740511 5.075125 3.459023 4.290797 9 H 3.397325 3.834216 4.290828 2.168660 2.402782 10 H 2.715259 2.113554 3.740467 2.768009 3.834216 11 C 3.150035 2.961700 3.880110 3.201846 3.995565 12 C 2.452528 2.440177 2.879717 2.882001 3.572801 13 H 3.709980 3.732071 4.480743 3.365050 3.982701 14 H 3.716567 3.219844 4.503293 3.900610 4.820756 15 H 2.534346 2.244951 2.737069 3.396288 4.145944 16 H 2.529749 2.935884 2.707909 2.767091 3.135658 6 7 8 9 10 6 C 0.000000 7 C 1.341073 0.000000 8 H 2.132875 1.079747 0.000000 9 H 1.091864 2.120129 2.493320 0.000000 10 H 2.138593 1.083574 1.806849 3.102065 0.000000 11 C 2.881944 2.452635 2.879993 3.572823 2.440199 12 C 3.202159 3.150165 3.880371 3.996115 2.961431 13 H 2.766945 2.530129 2.708725 3.135588 2.936185 14 H 3.395982 2.534094 2.736753 4.145565 2.244903 15 H 3.900829 3.716396 4.503133 4.821191 3.219227 16 H 3.365728 3.710429 4.481416 3.983780 3.731987 11 12 13 14 15 11 C 0.000000 12 C 1.332520 0.000000 13 H 1.082370 2.125528 0.000000 14 H 1.081634 2.127817 1.810484 0.000000 15 H 2.127815 1.081633 3.099319 2.519790 0.000000 16 H 2.125527 1.082372 2.511287 3.099317 1.810487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725860 3.4027786 2.2305018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188949439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891740457797E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-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 0.011905059 0.004446410 0.004979376 2 1 0.000323290 0.000426624 0.000009441 3 1 0.001749324 0.000442370 0.000754229 4 6 0.001340295 0.000616308 0.000217772 5 1 0.000067276 -0.000135925 -0.000139994 6 6 0.001338527 -0.000612935 0.000215654 7 6 0.011911771 -0.004417839 0.004979596 8 1 0.001750028 -0.000438143 0.000754340 9 1 0.000066375 0.000136141 -0.000140486 10 1 0.000324403 -0.000425961 0.000009603 11 6 -0.013939688 0.000296773 -0.005294743 12 6 -0.013940763 -0.000330255 -0.005294978 13 1 -0.000681714 -0.000029204 -0.000202982 14 1 -0.000766060 -0.000038031 -0.000321975 15 1 -0.000766853 0.000036125 -0.000322183 16 1 -0.000681270 0.000027543 -0.000202670 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940763 RMS 0.004164757 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442204 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35101 # 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 0.514568 1.472534 0.576831 2 1 0 0.010392 1.063400 1.443957 3 1 0 0.420368 2.545026 0.495479 4 6 0 1.239115 0.732687 -0.273927 5 1 0 1.805021 1.201315 -1.081957 6 6 0 1.240863 -0.729966 -0.273796 7 6 0 0.517917 -1.471386 0.576955 8 1 0 0.426272 -2.544110 0.495761 9 1 0 1.808037 -1.197388 -1.081633 10 1 0 0.012601 -1.063307 1.443915 11 6 0 -1.660100 -0.667633 -0.319418 12 6 0 -1.661774 0.663973 -0.319008 13 1 0 -1.337915 -1.257310 -1.167813 14 1 0 -2.034910 -1.263035 0.501950 15 1 0 -2.038031 1.257924 0.502747 16 1 0 -1.341145 1.254977 -1.167072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083279 0.000000 3 H 1.079690 1.806352 0.000000 4 C 1.340198 2.137816 2.132347 0.000000 5 H 2.119057 3.101605 2.492213 1.092141 0.000000 6 C 2.470238 2.771442 3.462740 1.462654 2.168235 7 C 2.943922 2.726612 4.018422 2.470236 3.398816 8 H 4.018433 3.753154 5.089140 3.462735 4.291660 9 H 3.398831 3.836835 4.291687 2.168238 2.398705 10 H 2.726591 2.126708 3.753115 2.771446 3.836835 11 C 3.180057 2.982702 3.913257 3.220003 4.010174 12 C 2.488527 2.462464 2.921826 2.902053 3.590194 13 H 3.731960 3.744992 4.507312 3.376419 3.991272 14 H 3.740159 3.237737 4.530978 3.912050 4.829788 15 H 2.562676 2.262688 2.774961 3.408634 4.157348 16 H 2.555817 2.946324 2.744309 2.779971 3.147774 6 7 8 9 10 6 C 0.000000 7 C 1.340198 0.000000 8 H 2.132345 1.079689 0.000000 9 H 1.092141 2.119056 2.492209 0.000000 10 H 2.137819 1.083278 1.806349 3.101606 0.000000 11 C 2.901992 2.488627 2.922095 3.590208 2.462484 12 C 3.220312 3.180182 3.913513 4.010717 2.982436 13 H 2.779830 2.556199 2.745121 3.147703 2.946634 14 H 3.408318 2.562413 2.774637 4.156957 2.262629 15 H 3.912272 3.739988 4.530818 4.830224 3.237129 16 H 3.377085 3.732398 4.507975 3.992336 3.744906 11 12 13 14 15 11 C 0.000000 12 C 1.331607 0.000000 13 H 1.082265 2.125249 0.000000 14 H 1.081495 2.127572 1.809404 0.000000 15 H 2.127571 1.081494 3.099570 2.520962 0.000000 16 H 2.125248 1.082267 2.512289 3.099569 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486664 3.3475878 2.2037534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809518641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 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(RPM6) = 0.869636660825E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 0.010650006 0.003791327 0.004394379 2 1 0.000350218 0.000405354 0.000052041 3 1 0.001616227 0.000369713 0.000672562 4 6 0.001350769 0.000448122 0.000243866 5 1 0.000076245 -0.000119229 -0.000111688 6 6 0.001349143 -0.000444846 0.000242014 7 6 0.010655791 -0.003765815 0.004394583 8 1 0.001616772 -0.000365810 0.000672666 9 1 0.000075472 0.000119453 -0.000112109 10 1 0.000351240 -0.000404587 0.000052174 11 6 -0.012600414 0.000200326 -0.004730697 12 6 -0.012601304 -0.000230488 -0.004730768 13 1 -0.000674630 -0.000021924 -0.000207373 14 1 -0.000770302 -0.000029689 -0.000312203 15 1 -0.000770960 0.000027783 -0.000312353 16 1 -0.000674274 0.000020310 -0.000207097 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601304 RMS 0.003736508 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326829 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61231 # 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 0.529818 1.477803 0.583088 2 1 0 0.016573 1.070256 1.445270 3 1 0 0.448004 2.551653 0.506780 4 6 0 1.241177 0.733275 -0.273553 5 1 0 1.806465 1.199335 -1.083869 6 6 0 1.242923 -0.730548 -0.273425 7 6 0 0.533175 -1.476617 0.583212 8 1 0 0.453919 -2.550671 0.507064 9 1 0 1.809469 -1.195405 -1.083553 10 1 0 0.018799 -1.070150 1.445229 11 6 0 -1.678247 -0.667292 -0.326179 12 6 0 -1.679922 0.663589 -0.325770 13 1 0 -1.349693 -1.257741 -1.171475 14 1 0 -2.048486 -1.263541 0.496486 15 1 0 -2.051618 1.258396 0.497280 16 1 0 -1.352917 1.255380 -1.170729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079663 1.805944 0.000000 4 C 1.339473 2.137186 2.131794 0.000000 5 H 2.118045 3.101115 2.490852 1.092416 0.000000 6 C 2.473650 2.775021 3.466044 1.463824 2.167683 7 C 2.954422 2.737989 4.029896 2.473648 3.400169 8 H 4.029905 3.765981 5.102327 3.466040 4.292201 9 H 3.400181 3.839614 4.292224 2.167685 2.394742 10 H 2.737972 2.140407 3.765947 2.775024 3.839615 11 C 3.209946 3.004916 3.946692 3.238425 4.025122 12 C 2.524266 2.485971 2.964118 2.922397 3.607857 13 H 3.754231 3.759469 4.534285 3.388660 4.000779 14 H 3.764322 3.257494 4.559416 3.924553 4.839827 15 H 2.592164 2.282870 2.814377 3.422344 4.169931 16 H 2.582642 2.958585 2.781669 2.794073 3.161073 6 7 8 9 10 6 C 0.000000 7 C 1.339473 0.000000 8 H 2.131792 1.079662 0.000000 9 H 1.092416 2.118044 2.490848 0.000000 10 H 2.137189 1.082992 1.805941 3.101117 0.000000 11 C 2.922331 2.524359 2.964378 3.607864 2.485990 12 C 3.238731 3.210067 3.946942 4.025661 3.004653 13 H 2.793937 2.583026 2.782477 3.161000 2.958902 14 H 3.422019 2.591890 2.814044 4.169530 2.282801 15 H 3.924778 3.764152 4.559254 4.840265 3.256894 16 H 3.389314 3.754659 4.534939 4.001829 3.759379 11 12 13 14 15 11 C 0.000000 12 C 1.330883 0.000000 13 H 1.082175 2.125036 0.000000 14 H 1.081373 2.127387 1.808435 0.000000 15 H 2.127385 1.081372 3.099740 2.521939 0.000000 16 H 2.125035 1.082176 2.513123 3.099740 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261381 3.2927244 2.1772099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430623648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 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(RPM6) = 0.849769635448E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 0.009462178 0.003187499 0.003846561 2 1 0.000362642 0.000372192 0.000081722 3 1 0.001460037 0.000300414 0.000588010 4 6 0.001359040 0.000325626 0.000268269 5 1 0.000079087 -0.000103466 -0.000090412 6 6 0.001357596 -0.000322413 0.000266685 7 6 0.009467059 -0.003164865 0.003846752 8 1 0.001460434 -0.000296892 0.000588096 9 1 0.000078430 0.000103686 -0.000090770 10 1 0.000363563 -0.000371368 0.000081837 11 6 -0.011323336 0.000134145 -0.004195612 12 6 -0.011324050 -0.000161169 -0.004195553 13 1 -0.000648176 -0.000016157 -0.000202621 14 1 -0.000753038 -0.000022592 -0.000295242 15 1 -0.000753573 0.000020735 -0.000295344 16 1 -0.000647892 0.000014627 -0.000202379 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324050 RMS 0.003331179 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320791 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87361 # 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 0.544950 1.482728 0.589217 2 1 0 0.023686 1.077215 1.447194 3 1 0 0.475701 2.557791 0.517761 4 6 0 1.243509 0.733744 -0.273104 5 1 0 1.808096 1.197421 -1.085636 6 6 0 1.245252 -0.731011 -0.272978 7 6 0 0.548314 -1.481506 0.589341 8 1 0 0.481624 -2.556742 0.518046 9 1 0 1.811088 -1.193486 -1.085327 10 1 0 0.025930 -1.077093 1.447155 11 6 0 -1.696483 -0.667023 -0.332878 12 6 0 -1.698159 0.663277 -0.332468 13 1 0 -1.362246 -1.258102 -1.175402 14 1 0 -2.063201 -1.263958 0.490726 15 1 0 -2.066343 1.258777 0.491519 16 1 0 -1.365465 1.255713 -1.174652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082720 0.000000 3 H 1.079659 1.805621 0.000000 4 C 1.338865 2.136672 2.131231 0.000000 5 H 2.117090 3.100612 2.489330 1.092686 0.000000 6 C 2.476781 2.778651 3.468962 1.464756 2.167039 7 C 2.964236 2.749219 4.040584 2.476780 3.401360 8 H 4.040593 3.778713 5.114537 3.468960 4.292442 9 H 3.401370 3.842467 4.292462 2.167041 2.390909 10 H 2.749204 2.154309 3.778684 2.778654 3.842468 11 C 3.239709 3.028202 3.980126 3.257188 4.040405 12 C 2.559793 2.510636 3.006284 2.943110 3.625795 13 H 3.776695 3.775252 4.561348 3.401698 4.011074 14 H 3.788989 3.278875 4.588303 3.938093 4.850798 15 H 2.622699 2.305320 2.854841 3.437357 4.183593 16 H 2.610068 2.972487 2.819497 2.809267 3.175344 6 7 8 9 10 6 C 0.000000 7 C 1.338865 0.000000 8 H 2.131229 1.079658 0.000000 9 H 1.092686 2.117089 2.489326 0.000000 10 H 2.136675 1.082719 1.805620 3.100613 0.000000 11 C 2.943040 2.559880 3.006536 3.625796 2.510654 12 C 3.257490 3.239825 3.980370 4.040937 3.027941 13 H 2.809134 2.610453 2.820299 3.175269 2.972811 14 H 3.437024 2.622416 2.854500 4.183183 2.305242 15 H 3.938321 3.788819 4.588139 4.851237 3.278282 16 H 3.402341 3.777114 4.561992 4.012111 3.775160 11 12 13 14 15 11 C 0.000000 12 C 1.330302 0.000000 13 H 1.082098 2.124870 0.000000 14 H 1.081266 2.127237 1.807583 0.000000 15 H 2.127236 1.081265 3.099848 2.522737 0.000000 16 H 2.124870 1.082099 2.513817 3.099848 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050566 3.2381904 2.1508753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061361100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 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(RPM6) = 0.832046145509E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-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 0.008350883 0.002638461 0.003341818 2 1 0.000365104 0.000331231 0.000101921 3 1 0.001292048 0.000237469 0.000504904 4 6 0.001366705 0.000236949 0.000287642 5 1 0.000077822 -0.000088541 -0.000074493 6 6 0.001365452 -0.000233771 0.000286315 7 6 0.008354901 -0.002618508 0.003341995 8 1 0.001292313 -0.000234358 0.000504968 9 1 0.000077269 0.000088746 -0.000074793 10 1 0.000365915 -0.000330383 0.000102025 11 6 -0.010123402 0.000088420 -0.003695617 12 6 -0.010123962 -0.000112518 -0.003695457 13 1 -0.000609345 -0.000011693 -0.000191647 14 1 -0.000721079 -0.000016735 -0.000274041 15 1 -0.000721505 0.000014962 -0.000274105 16 1 -0.000609119 0.000010269 -0.000191436 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123962 RMS 0.002952859 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372692 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13492 # 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 0.559967 1.487288 0.595218 2 1 0 0.031724 1.084110 1.449698 3 1 0 0.503099 2.563383 0.528320 4 6 0 1.246158 0.734118 -0.272572 5 1 0 1.809876 1.195587 -1.087312 6 6 0 1.247899 -0.731380 -0.272448 7 6 0 0.563338 -1.486031 0.595343 8 1 0 0.509029 -2.562268 0.528606 9 1 0 1.812857 -1.191647 -1.087009 10 1 0 0.033985 -1.083969 1.449661 11 6 0 -1.714845 -0.666810 -0.339516 12 6 0 -1.716521 0.663019 -0.339106 13 1 0 -1.375453 -1.258407 -1.179528 14 1 0 -2.078970 -1.264294 0.484720 15 1 0 -2.082120 1.259074 0.485511 16 1 0 -1.378668 1.255987 -1.178774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805375 0.000000 4 C 1.338351 2.136248 2.130674 0.000000 5 H 2.116192 3.100108 2.487730 1.092947 0.000000 6 C 2.479634 2.782243 3.471516 1.465500 2.166338 7 C 2.973320 2.760101 4.050416 2.479633 3.402390 8 H 4.050424 3.791082 5.125655 3.471514 4.292420 9 H 3.402399 3.845307 4.292436 2.166340 2.387236 10 H 2.760089 2.168080 3.791057 2.782246 3.845308 11 C 3.269347 3.052459 4.013298 3.276373 4.056029 12 C 2.595145 2.536434 3.048036 2.964279 3.644025 13 H 3.799266 3.792145 4.588223 3.415491 4.022053 14 H 3.814105 3.301698 4.617369 3.952672 4.862655 15 H 2.654193 2.329937 2.895931 3.453651 4.198266 16 H 2.637964 2.987910 2.857359 2.825466 3.190427 6 7 8 9 10 6 C 0.000000 7 C 1.338351 0.000000 8 H 2.130673 1.079671 0.000000 9 H 1.092947 2.116192 2.487726 0.000000 10 H 2.136251 1.082464 1.805374 3.100109 0.000000 11 C 2.964206 2.595227 3.048280 3.644019 2.536450 12 C 3.276672 3.269460 4.013537 4.056557 3.052200 13 H 2.825337 2.638350 2.858155 3.190351 2.988240 14 H 3.453311 2.653902 2.895583 4.197847 2.329851 15 H 3.952902 3.813936 4.617203 4.863096 3.301111 16 H 3.416125 3.799676 4.588858 4.023079 3.792051 11 12 13 14 15 11 C 0.000000 12 C 1.329830 0.000000 13 H 1.082033 2.124739 0.000000 14 H 1.081175 2.127109 1.806846 0.000000 15 H 2.127108 1.081174 3.099911 2.523370 0.000000 16 H 2.124739 1.082034 2.514396 3.099911 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854761 3.1839703 2.1247485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708153494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 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(RPM6) = 0.816343579154E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-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 0.007320506 0.002144448 0.002882336 2 1 0.000360328 0.000285831 0.000114955 3 1 0.001121439 0.000182585 0.000426321 4 6 0.001372878 0.000172911 0.000300011 5 1 0.000074113 -0.000074415 -0.000062443 6 6 0.001371812 -0.000169748 0.000298921 7 6 0.007323715 -0.002126970 0.002882498 8 1 0.001121597 -0.000179891 0.000426364 9 1 0.000073652 0.000074602 -0.000062691 10 1 0.000361023 -0.000284982 0.000115050 11 6 -0.009007600 0.000056758 -0.003233512 12 6 -0.009008034 -0.000078154 -0.003233276 13 1 -0.000563224 -0.000008300 -0.000176682 14 1 -0.000679413 -0.000012052 -0.000250660 15 1 -0.000679745 0.000010384 -0.000250693 16 1 -0.000563047 0.000006994 -0.000176499 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008034 RMS 0.002603450 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441145 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39622 # 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 0.574864 1.491454 0.601091 2 1 0 0.040695 1.090773 1.452757 3 1 0 0.529867 2.568387 0.538377 4 6 0 1.249182 0.734418 -0.271952 5 1 0 1.811786 1.193854 -1.088940 6 6 0 1.250920 -0.731673 -0.271831 7 6 0 0.578241 -1.490161 0.601216 8 1 0 0.535802 -2.567207 0.538665 9 1 0 1.814756 -1.189910 -1.088643 10 1 0 0.042972 -1.090610 1.452723 11 6 0 -1.733365 -0.666639 -0.346092 12 6 0 -1.735042 0.662805 -0.345682 13 1 0 -1.389222 -1.258666 -1.183794 14 1 0 -2.095728 -1.264557 0.478505 15 1 0 -2.098886 1.259296 0.479295 16 1 0 -1.392433 1.256214 -1.183035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079696 1.805194 0.000000 4 C 1.337913 2.135896 2.130138 0.000000 5 H 2.115359 3.099615 2.486125 1.093194 0.000000 6 C 2.482204 2.785706 3.473723 1.466093 2.165616 7 C 2.981617 2.770433 4.059323 2.482204 3.403263 8 H 4.059329 3.802830 5.135598 3.473722 4.292181 9 H 3.403270 3.848054 4.292194 2.165617 2.383766 10 H 2.770423 2.181384 3.802809 2.785709 3.848055 11 C 3.298854 3.077604 4.045973 3.296065 4.072021 12 C 2.630343 2.563354 3.089113 2.985993 3.662572 13 H 3.821859 3.809977 4.614663 3.430017 4.033647 14 H 3.839621 3.325816 4.646375 3.968314 4.875381 15 H 2.686573 2.356658 2.937270 3.471229 4.213906 16 H 2.666214 3.004767 2.894874 2.842617 3.206207 6 7 8 9 10 6 C 0.000000 7 C 1.337913 0.000000 8 H 2.130137 1.079695 0.000000 9 H 1.093194 2.115359 2.486122 0.000000 10 H 2.135898 1.082228 1.805193 3.099616 0.000000 11 C 2.985917 2.630419 3.089349 3.662562 2.563369 12 C 3.296361 3.298963 4.046205 4.072543 3.077345 13 H 2.842490 2.666601 2.895663 3.206129 3.005103 14 H 3.470883 2.686274 2.936915 4.213480 2.356565 15 H 3.968546 3.839452 4.646207 4.875822 3.325234 16 H 3.430642 3.822261 4.615288 4.034662 3.809880 11 12 13 14 15 11 C 0.000000 12 C 1.329444 0.000000 13 H 1.081977 2.124634 0.000000 14 H 1.081098 2.126993 1.806217 0.000000 15 H 2.126992 1.081097 3.099939 2.523855 0.000000 16 H 2.124634 1.081978 2.514882 3.099939 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674573 3.1300461 2.0988294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376201735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 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(RPM6) = 0.802520488004E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-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 0.006372899 0.001704749 0.002468306 2 1 0.000349818 0.000238773 0.000122231 3 1 0.000955532 0.000136421 0.000354450 4 6 0.001375203 0.000126605 0.000304328 5 1 0.000069308 -0.000061135 -0.000052996 6 6 0.001374305 -0.000123453 0.000303450 7 6 0.006375365 -0.001689541 0.002468450 8 1 0.000955607 -0.000134132 0.000354475 9 1 0.000068928 0.000061303 -0.000053198 10 1 0.000350394 -0.000237940 0.000122316 11 6 -0.007978284 0.000034902 -0.002810198 12 6 -0.007978618 -0.000053819 -0.002809910 13 1 -0.000513465 -0.000005755 -0.000159412 14 1 -0.000631705 -0.000008419 -0.000226514 15 1 -0.000631959 0.000006870 -0.000226524 16 1 -0.000513328 0.000004572 -0.000159254 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978618 RMS 0.002283612 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496557 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65752 # 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 0.589626 1.495192 0.606831 2 1 0 0.050603 1.097034 1.456349 3 1 0 0.555706 2.572773 0.547877 4 6 0 1.252636 0.734658 -0.271246 5 1 0 1.813825 1.192250 -1.090547 6 6 0 1.254373 -0.731905 -0.271127 7 6 0 0.593008 -1.493864 0.606957 8 1 0 0.561644 -2.571532 0.548165 9 1 0 1.816785 -1.188302 -1.090256 10 1 0 0.052895 -1.096848 1.456316 11 6 0 -1.752073 -0.666502 -0.352601 12 6 0 -1.753750 0.662624 -0.352190 13 1 0 -1.403476 -1.258887 -1.188144 14 1 0 -2.113426 -1.264757 0.472113 15 1 0 -2.116591 1.259452 0.472903 16 1 0 -1.406683 1.256402 -1.187381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805064 0.000000 4 C 1.337540 2.135599 2.129634 0.000000 5 H 2.114599 3.099145 2.484581 1.093425 0.000000 6 C 2.484483 2.788952 3.475601 1.466564 2.164904 7 C 2.989057 2.780004 4.067237 2.484483 3.403986 8 H 4.067243 3.813704 5.144308 3.475600 4.291782 9 H 3.403992 3.850630 4.291793 2.164905 2.380554 10 H 2.779996 2.193884 3.813687 2.788954 3.850631 11 C 3.328210 3.103547 4.077942 3.316345 4.088417 12 C 2.665390 2.591373 3.129278 3.008339 3.681477 13 H 3.844391 3.828584 4.640451 3.445266 4.045816 14 H 3.865482 3.351089 4.675109 3.985049 4.888976 15 H 2.719765 2.385430 2.978524 3.490109 4.230492 16 H 2.694711 3.022977 2.931710 2.860682 3.222602 6 7 8 9 10 6 C 0.000000 7 C 1.337540 0.000000 8 H 2.129633 1.079726 0.000000 9 H 1.093425 2.114599 2.484578 0.000000 10 H 2.135601 1.082014 1.805063 3.099145 0.000000 11 C 3.008260 2.665461 3.129505 3.681461 2.591387 12 C 3.316638 3.328314 4.078167 4.088935 3.103289 13 H 2.860558 2.695098 2.932491 3.222522 3.023317 14 H 3.489757 2.719460 2.978161 4.230059 2.385330 15 H 3.985283 3.865313 4.674938 4.889418 3.350511 16 H 3.445882 3.844786 4.641068 4.046821 3.828485 11 12 13 14 15 11 C 0.000000 12 C 1.329127 0.000000 13 H 1.081930 2.124551 0.000000 14 H 1.081035 2.126884 1.805690 0.000000 15 H 2.126883 1.081034 3.099942 2.524211 0.000000 16 H 2.124550 1.081931 2.515292 3.099943 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510690 3.0764098 2.0731233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070463575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 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(RPM6) = 0.790424051177E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-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 0.005508616 0.001318691 0.002098760 2 1 0.000334393 0.000192411 0.000124557 3 1 0.000799993 0.000098861 0.000290745 4 6 0.001370602 0.000092952 0.000300329 5 1 0.000064473 -0.000048826 -0.000045120 6 6 0.001369850 -0.000089817 0.000299637 7 6 0.005510413 -0.001305548 0.002098885 8 1 0.000800009 -0.000096949 0.000290759 9 1 0.000064170 0.000048977 -0.000045280 10 1 0.000334850 -0.000191610 0.000124629 11 6 -0.007035135 0.000019950 -0.002425501 12 6 -0.007035387 -0.000036606 -0.002425177 13 1 -0.000462675 -0.000003858 -0.000141100 14 1 -0.000580705 -0.000005681 -0.000202584 15 1 -0.000580896 0.000004257 -0.000202577 16 1 -0.000462571 0.000002797 -0.000140964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035387 RMS 0.001993268 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520928 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91882 # 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 0.604229 1.498464 0.612433 2 1 0 0.061428 1.102732 1.460434 3 1 0 0.580361 2.576526 0.556793 4 6 0 1.256578 0.734849 -0.270456 5 1 0 1.816016 1.190804 -1.092143 6 6 0 1.258312 -0.732087 -0.270339 7 6 0 0.607616 -1.497101 0.612559 8 1 0 0.586301 -2.575224 0.557082 9 1 0 1.818967 -1.186851 -1.091857 10 1 0 0.063733 -1.102520 1.460404 11 6 0 -1.770989 -0.666393 -0.359033 12 6 0 -1.772667 0.662470 -0.358621 13 1 0 -1.418147 -1.259078 -1.192527 14 1 0 -2.132019 -1.264901 0.465572 15 1 0 -2.135189 1.259551 0.466363 16 1 0 -1.421351 1.256560 -1.191760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135346 2.129174 0.000000 5 H 2.113921 3.098708 2.483155 1.093634 0.000000 6 C 2.486458 2.791893 3.477166 1.466938 2.164234 7 C 2.995568 2.788610 4.074100 2.486458 3.404567 8 H 4.074104 3.823467 5.151753 3.477165 4.291283 9 H 3.404572 3.852963 4.291292 2.164235 2.377657 10 H 2.788604 2.205253 3.823453 2.791896 3.852964 11 C 3.357382 3.130178 4.109027 3.337287 4.105269 12 C 2.700272 2.620438 3.168332 3.031392 3.700789 13 H 3.866773 3.847791 4.665406 3.461231 4.058548 14 H 3.891633 3.377372 4.703390 4.002915 4.903462 15 H 2.753694 2.416174 3.019406 3.510313 4.248022 16 H 2.723344 3.042438 2.967590 2.879633 3.239566 6 7 8 9 10 6 C 0.000000 7 C 1.337221 0.000000 8 H 2.129173 1.079760 0.000000 9 H 1.093634 2.113921 2.483152 0.000000 10 H 2.135348 1.081825 1.804973 3.098708 0.000000 11 C 3.031311 2.700338 3.168552 3.700769 2.620451 12 C 3.337577 3.357482 4.109246 4.105783 3.129921 13 H 2.879512 2.723730 2.968364 3.239485 3.042782 14 H 3.509957 2.753383 3.019037 4.247584 2.416068 15 H 4.003149 3.891463 4.703216 4.903905 3.376796 16 H 3.461839 3.867160 4.666014 4.059544 3.847688 11 12 13 14 15 11 C 0.000000 12 C 1.328864 0.000000 13 H 1.081890 2.124484 0.000000 14 H 1.080985 2.126778 1.805254 0.000000 15 H 2.126777 1.080984 3.099929 2.524454 0.000000 16 H 2.124483 1.081890 2.515641 3.099930 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363830 3.0230720 2.0476419 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796199895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 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(RPM6) = 0.779895823583E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-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 0.004727420 0.000985872 0.001771927 2 1 0.000314605 0.000148752 0.000122448 3 1 0.000658950 0.000069220 0.000235985 4 6 0.001355974 0.000068309 0.000288562 5 1 0.000060387 -0.000037668 -0.000038047 6 6 0.001355359 -0.000065209 0.000288027 7 6 0.004728629 -0.000974591 0.001772031 8 1 0.000658923 -0.000067652 0.000235988 9 1 0.000060144 0.000037803 -0.000038173 10 1 0.000314953 -0.000147994 0.000122511 11 6 -0.006176307 0.000009870 -0.002078632 12 6 -0.006176505 -0.000024476 -0.002078295 13 1 -0.000412695 -0.000002443 -0.000122678 14 1 -0.000528540 -0.000003667 -0.000179558 15 1 -0.000528680 0.000002372 -0.000179538 16 1 -0.000412617 0.000001501 -0.000122560 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176505 RMS 0.001731846 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508361 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18011 # 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 0.618643 1.501239 0.617887 2 1 0 0.073110 1.107714 1.464952 3 1 0 0.603639 2.579638 0.565129 4 6 0 1.261057 0.735002 -0.269591 5 1 0 1.818410 1.189545 -1.093718 6 6 0 1.262790 -0.732230 -0.269474 7 6 0 0.622033 -1.499841 0.618013 8 1 0 0.609580 -2.578281 0.565418 9 1 0 1.821352 -1.185587 -1.093436 10 1 0 0.075427 -1.107474 1.464924 11 6 0 -1.790125 -0.666306 -0.365374 12 6 0 -1.791803 0.662338 -0.364961 13 1 0 -1.433171 -1.259245 -1.196890 14 1 0 -2.151464 -1.264999 0.458911 15 1 0 -2.154639 1.259601 0.459702 16 1 0 -1.436372 1.256693 -1.196119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804910 0.000000 4 C 1.336948 2.135128 2.128764 0.000000 5 H 2.113335 3.098316 2.481895 1.093818 0.000000 6 C 2.488115 2.794453 3.478435 1.467232 2.163634 7 C 3.001082 2.796063 4.079863 2.488115 3.405017 8 H 4.079867 3.831909 5.157922 3.478434 4.290748 9 H 3.405021 3.854988 4.290755 2.163634 2.375134 10 H 2.796058 2.215190 3.831897 2.794455 3.854989 11 C 3.386327 3.157354 4.139093 3.358951 4.122644 12 C 2.734958 2.650441 3.206127 3.055214 3.720574 13 H 3.888911 3.867401 4.689385 3.477898 4.071854 14 H 3.918014 3.404499 4.731079 4.021942 4.918876 15 H 2.788280 2.448768 3.059691 3.531863 4.266514 16 H 2.752000 3.063009 3.002303 2.899438 3.257084 6 7 8 9 10 6 C 0.000000 7 C 1.336948 0.000000 8 H 2.128764 1.079793 0.000000 9 H 1.093818 2.113335 2.481892 0.000000 10 H 2.135129 1.081660 1.804911 3.098317 0.000000 11 C 3.055131 2.735020 3.206338 3.720550 2.650453 12 C 3.359237 3.386423 4.139306 4.123153 3.157097 13 H 2.899319 2.752385 3.003068 3.257000 3.063357 14 H 3.531503 2.787965 3.059316 4.266071 2.448657 15 H 4.022177 3.917843 4.730901 4.919318 3.403926 16 H 3.478499 3.889291 4.689985 4.072842 3.867295 11 12 13 14 15 11 C 0.000000 12 C 1.328645 0.000000 13 H 1.081856 2.124431 0.000000 14 H 1.080946 2.126675 1.804898 0.000000 15 H 2.126674 1.080945 3.099904 2.524602 0.000000 16 H 2.124430 1.081857 2.515941 3.099905 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234647 2.9700683 2.0224029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559093579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 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(RPM6) = 0.770776574020E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-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 0.004028373 0.000705927 0.001485378 2 1 0.000291039 0.000109461 0.000116399 3 1 0.000535006 0.000046479 0.000190240 4 6 0.001328833 0.000050077 0.000270378 5 1 0.000057510 -0.000027856 -0.000031289 6 6 0.001328323 -0.000047039 0.000269967 7 6 0.004029090 -0.000696311 0.001485464 8 1 0.000534952 -0.000045208 0.000190238 9 1 0.000057322 0.000027982 -0.000031386 10 1 0.000291287 -0.000108756 0.000116451 11 6 -0.005399112 0.000003204 -0.001768411 12 6 -0.005399263 -0.000015959 -0.001768071 13 1 -0.000364776 -0.000001377 -0.000104810 14 1 -0.000476883 -0.000002216 -0.000157933 15 1 -0.000476984 0.000001048 -0.000157905 16 1 -0.000364718 0.000000547 -0.000104709 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399263 RMS 0.001498381 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463788 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44140 # 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 0.632832 1.503490 0.623179 2 1 0 0.085542 1.111862 1.469811 3 1 0 0.625420 2.582119 0.572919 4 6 0 1.266114 0.735123 -0.268658 5 1 0 1.821086 1.188498 -1.095240 6 6 0 1.267845 -0.732339 -0.268544 7 6 0 0.636224 -1.502059 0.623306 8 1 0 0.631359 -2.580710 0.573209 9 1 0 1.824021 -1.184534 -1.094962 10 1 0 0.087868 -1.111592 1.469785 11 6 0 -1.809482 -0.666238 -0.371605 12 6 0 -1.811160 0.662223 -0.371191 13 1 0 -1.448481 -1.259393 -1.201182 14 1 0 -2.171722 -1.265059 0.452153 15 1 0 -2.174902 1.259612 0.452945 16 1 0 -1.451679 1.256806 -1.200405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336715 2.134938 2.128412 0.000000 5 H 2.112848 3.097978 2.480837 1.093974 0.000000 6 C 2.489446 2.796568 3.479426 1.467463 2.163127 7 C 3.005551 2.802214 4.084503 2.489447 3.405348 8 H 4.084506 3.838867 5.162833 3.479426 4.290233 9 H 3.405351 3.856657 4.290239 2.163128 2.373034 10 H 2.802210 2.223455 3.838858 2.796570 3.856657 11 C 3.414998 3.184896 4.168056 3.381375 4.140617 12 C 2.769404 2.681220 3.242571 3.079845 3.740912 13 H 3.910713 3.887194 4.712294 3.495242 4.085763 14 H 3.944571 3.432291 4.758085 4.042155 4.935269 15 H 2.823442 2.483032 3.099229 3.554770 4.286006 16 H 2.780558 3.084495 3.035700 2.920052 3.275166 6 7 8 9 10 6 C 0.000000 7 C 1.336715 0.000000 8 H 2.128411 1.079825 0.000000 9 H 1.093974 2.112848 2.480835 0.000000 10 H 2.134938 1.081520 1.804865 3.097979 0.000000 11 C 3.079761 2.769462 3.242774 3.740885 2.681230 12 C 3.381658 3.415089 4.168262 4.141123 3.184638 13 H 2.919936 2.780941 3.036458 3.275081 3.084846 14 H 3.554408 2.823123 3.098848 4.285559 2.482917 15 H 4.042390 3.944398 4.757903 4.935712 3.431719 16 H 3.495837 3.911086 4.712885 4.086743 3.887085 11 12 13 14 15 11 C 0.000000 12 C 1.328462 0.000000 13 H 1.081828 2.124389 0.000000 14 H 1.080917 2.126574 1.804612 0.000000 15 H 2.126573 1.080917 3.099872 2.524674 0.000000 16 H 2.124389 1.081828 2.516201 3.099873 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123584 2.9174606 1.9974263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364939588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 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(RPM6) = 0.762910571890E-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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-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 0.003409616 0.000478022 0.001236066 2 1 0.000264472 0.000075798 0.000107054 3 1 0.000429297 0.000029486 0.000152933 4 6 0.001287824 0.000036469 0.000247851 5 1 0.000055976 -0.000019554 -0.000024649 6 6 0.001287408 -0.000033525 0.000247547 7 6 0.003409934 -0.000469880 0.001236130 8 1 0.000429228 -0.000028468 0.000152929 9 1 0.000055833 0.000019674 -0.000024722 10 1 0.000264634 -0.000075156 0.000107094 11 6 -0.004700270 -0.000001110 -0.001493355 12 6 -0.004700386 -0.000009984 -0.001493023 13 1 -0.000319709 -0.000000554 -0.000087925 14 1 -0.000427059 -0.000001179 -0.000138062 15 1 -0.000427130 0.000000132 -0.000138029 16 1 -0.000319668 -0.000000172 -0.000087839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700386 RMS 0.001291536 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400742 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70269 # 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 0.646762 1.505213 0.628292 2 1 0 0.098567 1.115100 1.474890 3 1 0 0.645664 2.583994 0.580215 4 6 0 1.271776 0.735220 -0.267669 5 1 0 1.824148 1.187678 -1.096656 6 6 0 1.273504 -0.732423 -0.267555 7 6 0 0.650154 -1.503749 0.628418 8 1 0 0.651601 -2.582536 0.580504 9 1 0 1.827078 -1.183707 -1.096381 10 1 0 0.100900 -1.114798 1.474866 11 6 0 -1.829052 -0.666184 -0.377705 12 6 0 -1.830731 0.662124 -0.377289 13 1 0 -1.464003 -1.259524 -1.205344 14 1 0 -2.192760 -1.265090 0.445319 15 1 0 -2.195943 1.259591 0.446114 16 1 0 -1.467199 1.256902 -1.204564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804829 0.000000 4 C 1.336517 2.134769 2.128119 0.000000 5 H 2.112465 3.097700 2.480004 1.094099 0.000000 6 C 2.490454 2.798202 3.480161 1.467643 2.162730 7 C 3.008963 2.806979 4.088029 2.490455 3.405572 8 H 4.088032 3.844254 5.166534 3.480161 4.289784 9 H 3.405574 3.857940 4.289789 2.162731 2.371387 10 H 2.806976 2.229900 3.844247 2.798203 3.857940 11 C 3.443348 3.212600 4.195889 3.404581 4.159275 12 C 2.803563 2.712553 3.277641 3.105303 3.761893 13 H 3.932088 3.906932 4.734083 3.513220 4.100310 14 H 3.971265 3.460564 4.784381 4.063570 4.952708 15 H 2.859107 2.518737 3.137954 3.579040 4.306559 16 H 2.808887 3.106639 3.067703 2.941412 3.293843 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 2.128118 1.079852 0.000000 9 H 1.094099 2.112465 2.480002 0.000000 10 H 2.134770 1.081404 1.804830 3.097700 0.000000 11 C 3.105218 2.803616 3.277837 3.761863 2.712561 12 C 3.404861 3.443434 4.196089 4.159778 3.212340 13 H 2.941297 2.809269 3.068452 3.293756 3.106991 14 H 3.578675 2.858784 3.137568 4.306108 2.518617 15 H 4.063805 3.971090 4.784195 4.953150 3.459992 16 H 3.513809 3.932454 4.734667 4.101284 3.906819 11 12 13 14 15 11 C 0.000000 12 C 1.328309 0.000000 13 H 1.081805 2.124357 0.000000 14 H 1.080898 2.126476 1.804386 0.000000 15 H 2.126475 1.080897 3.099837 2.524684 0.000000 16 H 2.124357 1.081805 2.516427 3.099839 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030707 2.8653341 1.9727288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218973667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 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(RPM6) = 0.756149328160E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-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 0.002868097 0.000300265 0.001020461 2 1 0.000235909 0.000048526 0.000095271 3 1 0.000341593 0.000017152 0.000122953 4 6 0.001233052 0.000026242 0.000223473 5 1 0.000055627 -0.000012855 -0.000018164 6 6 0.001232714 -0.000023424 0.000223252 7 6 0.002868111 -0.000293413 0.001020507 8 1 0.000341518 -0.000016342 0.000122950 9 1 0.000055524 0.000012973 -0.000018216 10 1 0.000236001 -0.000047953 0.000095297 11 6 -0.004076006 -0.000003853 -0.001251663 12 6 -0.004076093 -0.000005760 -0.001251345 13 1 -0.000277933 0.000000111 -0.000072257 14 1 -0.000380080 -0.000000426 -0.000120184 15 1 -0.000380129 -0.000000505 -0.000120151 16 1 -0.000277905 -0.000000741 -0.000072183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076093 RMS 0.001109628 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334899 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96397 # 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 0.660399 1.506426 0.633200 2 1 0 0.111987 1.117417 1.480048 3 1 0 0.664412 2.585308 0.587069 4 6 0 1.278054 0.735296 -0.266627 5 1 0 1.827720 1.187085 -1.097899 6 6 0 1.279781 -0.732485 -0.266514 7 6 0 0.663790 -1.504929 0.633327 8 1 0 0.670346 -2.583806 0.587358 9 1 0 1.830645 -1.183107 -1.097627 10 1 0 0.114324 -1.117083 1.480025 11 6 0 -1.848823 -0.666142 -0.383648 12 6 0 -1.850502 0.662035 -0.383230 13 1 0 -1.479648 -1.259640 -1.209318 14 1 0 -2.214559 -1.265099 0.438426 15 1 0 -2.217745 1.259547 0.439222 16 1 0 -1.482843 1.256983 -1.208533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079876 1.804796 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112185 3.097484 2.479401 1.094194 0.000000 6 C 2.491153 2.799350 3.480666 1.467783 2.162450 7 C 3.011357 2.810360 4.090499 2.491154 3.405703 8 H 4.090500 3.848079 5.169117 3.480666 4.289431 9 H 3.405705 3.858835 4.289435 2.162450 2.370193 10 H 2.810357 2.234501 3.848073 2.799351 3.858835 11 C 3.471343 3.240250 4.222626 3.428568 4.178705 12 C 2.837384 2.744183 3.311382 3.131585 3.783616 13 H 3.952948 3.926372 4.754748 3.531764 4.115527 14 H 3.998083 3.489151 4.810010 4.086199 4.971269 15 H 2.895217 2.555615 3.175898 3.604673 4.328254 16 H 2.836844 3.129126 3.098279 2.963426 3.313149 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 2.127885 1.079875 0.000000 9 H 1.094194 2.112184 2.479400 0.000000 10 H 2.134620 1.081311 1.804797 3.097484 0.000000 11 C 3.131498 2.837433 3.311570 3.783583 2.744188 12 C 3.428845 3.471424 4.222819 4.179205 3.239988 13 H 2.963312 2.837223 3.099021 3.313061 3.129478 14 H 3.604306 2.894892 3.175507 4.327800 2.555491 15 H 4.086433 3.997905 4.809820 4.971712 3.488579 16 H 3.532347 3.953308 4.755324 4.116496 3.926255 11 12 13 14 15 11 C 0.000000 12 C 1.328179 0.000000 13 H 1.081786 2.124333 0.000000 14 H 1.080887 2.126382 1.804213 0.000000 15 H 2.126381 1.080886 3.099802 2.524648 0.000000 16 H 2.124333 1.081786 2.516626 3.099803 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955559 2.8137901 1.9483171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125030602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 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(RPM6) = 0.750354579867E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 0.002399386 0.000169196 0.000834783 2 1 0.000206505 0.000027848 0.000082057 3 1 0.000270550 0.000008545 0.000098896 4 6 0.001166080 0.000018526 0.000199676 5 1 0.000056098 -0.000007747 -0.000012021 6 6 0.001165816 -0.000015861 0.000199525 7 6 0.002399188 -0.000163460 0.000834812 8 1 0.000270475 -0.000007904 0.000098894 9 1 0.000056028 0.000007866 -0.000012055 10 1 0.000206542 -0.000027344 0.000082073 11 6 -0.003522013 -0.000005602 -0.001041193 12 6 -0.003522085 -0.000002698 -0.001040897 13 1 -0.000239618 0.000000690 -0.000057873 14 1 -0.000336661 0.000000156 -0.000104452 15 1 -0.000336694 -0.000000980 -0.000104417 16 1 -0.000239598 -0.000001232 -0.000057809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522085 RMS 0.000950677 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279794 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22526 # 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 0.673717 1.507177 0.637874 2 1 0 0.125580 1.118873 1.485131 3 1 0 0.681770 2.586129 0.593516 4 6 0 1.284947 0.735358 -0.265530 5 1 0 1.831933 1.186704 -1.098894 6 6 0 1.286672 -0.732531 -0.265418 7 6 0 0.677107 -1.505648 0.638002 8 1 0 0.687700 -2.584585 0.593805 9 1 0 1.834853 -1.182717 -1.098625 10 1 0 0.127918 -1.118505 1.485108 11 6 0 -1.868775 -0.666111 -0.389409 12 6 0 -1.870454 0.661957 -0.388989 13 1 0 -1.495311 -1.259744 -1.213032 14 1 0 -2.237119 -1.265092 0.431476 15 1 0 -2.240308 1.259484 0.432275 16 1 0 -1.498505 1.257052 -1.212242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127707 0.000000 5 H 2.111998 3.097326 2.479015 1.094259 0.000000 6 C 2.491574 2.800045 3.480974 1.467890 2.162280 7 C 3.012826 2.812458 4.092021 2.491575 3.405758 8 H 4.092023 3.850460 5.170717 3.480974 4.289186 9 H 3.405759 3.859369 4.289189 2.162280 2.369422 10 H 2.812456 2.237380 3.850455 2.800046 3.859369 11 C 3.498964 3.267647 4.248350 3.453320 4.198991 12 C 2.870828 2.775833 3.343890 3.158668 3.806179 13 H 3.973209 3.945274 4.774310 3.550778 4.131427 14 H 4.025051 3.517929 4.835087 4.110056 4.991044 15 H 2.931750 2.593395 3.213179 3.631674 4.351197 16 H 2.864269 3.151597 3.127427 2.985972 3.333108 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.127706 1.079894 0.000000 9 H 1.094259 2.111998 2.479014 0.000000 10 H 2.134486 1.081239 1.804762 3.097326 0.000000 11 C 3.158581 2.870872 3.344071 3.806144 2.775834 12 C 3.453595 3.499041 4.248537 4.199489 3.267381 13 H 2.985860 2.864645 3.128162 3.333019 3.151949 14 H 3.631307 2.931422 3.212784 4.350742 2.593266 15 H 4.110291 4.024871 4.834892 4.991486 3.517355 16 H 3.551356 3.973562 4.774879 4.132391 3.945152 11 12 13 14 15 11 C 0.000000 12 C 1.328069 0.000000 13 H 1.081772 2.124315 0.000000 14 H 1.080883 2.126293 1.804082 0.000000 15 H 2.126292 1.080882 3.099769 2.524578 0.000000 16 H 2.124314 1.081772 2.516799 3.099770 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897081 2.7629368 1.9241833 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084854917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000126 0.000000 -0.000010 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(RPM6) = 0.745400265570E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-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 0.001997721 0.000079533 0.000675326 2 1 0.000177419 0.000013399 0.000068431 3 1 0.000214069 0.000002904 0.000079347 4 6 0.001089660 0.000012702 0.000178338 5 1 0.000056940 -0.000004116 -0.000006449 6 6 0.001089460 -0.000010212 0.000178246 7 6 0.001997391 -0.000074754 0.000675341 8 1 0.000214000 -0.000002396 0.000079347 9 1 0.000056898 0.000004236 -0.000006469 10 1 0.000177415 -0.000012965 0.000068437 11 6 -0.003033455 -0.000006779 -0.000859479 12 6 -0.003033518 -0.000000364 -0.000859208 13 1 -0.000204759 0.000001249 -0.000044707 14 1 -0.000297238 0.000000667 -0.000090942 15 1 -0.000297259 -0.000001393 -0.000090909 16 1 -0.000204745 -0.000001711 -0.000044652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033518 RMS 0.000812510 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248049 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48655 # 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 0.686695 1.507541 0.642276 2 1 0 0.139115 1.119594 1.489985 3 1 0 0.697885 2.586545 0.599558 4 6 0 1.292445 0.735408 -0.264367 5 1 0 1.836916 1.186504 -1.099565 6 6 0 1.294169 -0.732564 -0.264255 7 6 0 0.690083 -1.505981 0.642403 8 1 0 0.703811 -2.584962 0.599847 9 1 0 1.839834 -1.182507 -1.099297 10 1 0 0.141451 -1.119193 1.489963 11 6 0 -1.888890 -0.666087 -0.394961 12 6 0 -1.890570 0.661886 -0.394540 13 1 0 -1.510860 -1.259837 -1.216402 14 1 0 -2.260477 -1.265074 0.424459 15 1 0 -2.263667 1.259410 0.425260 16 1 0 -1.514053 1.257110 -1.215608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804724 0.000000 4 C 1.336085 2.134366 2.127576 0.000000 5 H 2.111891 3.097221 2.478816 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 C 3.013524 2.813469 4.092758 2.491765 3.405753 8 H 4.092759 3.851619 5.171511 3.481122 4.289043 9 H 3.405754 3.859598 4.289045 2.162207 2.369012 10 H 2.813467 2.238789 3.851615 2.800357 3.859598 11 C 3.526211 3.294615 4.273183 3.478813 4.220213 12 C 2.903863 2.807232 3.375299 3.186524 3.829679 13 H 3.992783 3.963413 4.792799 3.570139 4.147992 14 H 4.052242 3.546834 4.859788 4.135174 5.012137 15 H 2.968721 2.631834 3.249994 3.660068 4.375522 16 H 2.890976 3.173659 3.155138 3.008897 3.353721 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 2.127575 1.079907 0.000000 9 H 1.094300 2.111891 2.478815 0.000000 10 H 2.134366 1.081184 1.804725 3.097221 0.000000 11 C 3.186436 2.903902 3.375474 3.829643 2.807228 12 C 3.479084 3.526283 4.273364 4.220709 3.294345 13 H 3.008786 2.891348 3.155866 3.353632 3.174008 14 H 3.659700 2.968390 3.249595 4.375066 2.631699 15 H 4.135407 4.052059 4.859589 5.012580 3.546257 16 H 3.570712 3.993131 4.793362 4.148953 3.963285 11 12 13 14 15 11 C 0.000000 12 C 1.327974 0.000000 13 H 1.081763 2.124301 0.000000 14 H 1.080884 2.126209 1.803989 0.000000 15 H 2.126208 1.080884 3.099738 2.524486 0.000000 16 H 2.124301 1.081763 2.516949 3.099739 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853661 2.7128796 1.9003042 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097916453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000175 0.000000 -0.000010 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(RPM6) = 0.741173358990E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-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 0.001656329 0.000024286 0.000538780 2 1 0.000149648 0.000004332 0.000055251 3 1 0.000169710 -0.000000410 0.000063133 4 6 0.001007217 0.000008278 0.000160403 5 1 0.000057738 -0.000001751 -0.000001625 6 6 0.001007077 -0.000005975 0.000160360 7 6 0.001655935 -0.000020323 0.000538784 8 1 0.000169648 0.000000814 0.000063134 9 1 0.000057717 0.000001873 -0.000001633 10 1 0.000149618 -0.000003965 0.000055249 11 6 -0.002605092 -0.000007712 -0.000703804 12 6 -0.002605145 0.000001583 -0.000703557 13 1 -0.000173240 0.000001861 -0.000032584 14 1 -0.000261959 0.000001204 -0.000079693 15 1 -0.000261972 -0.000001842 -0.000079662 16 1 -0.000173230 -0.000002253 -0.000032537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605145 RMS 0.000692915 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261705 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74784 # 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 0.699319 1.507615 0.646361 2 1 0 0.152367 1.119758 1.494465 3 1 0 0.712922 2.586661 0.605163 4 6 0 1.300533 0.735448 -0.263117 5 1 0 1.842795 1.186443 -1.099835 6 6 0 1.302256 -0.732586 -0.263006 7 6 0 0.702703 -1.506025 0.646488 8 1 0 0.718843 -2.585042 0.605452 9 1 0 1.845712 -1.182433 -1.099567 10 1 0 0.154701 -1.119324 1.494442 11 6 0 -1.909151 -0.666071 -0.400278 12 6 0 -1.910831 0.661822 -0.399855 13 1 0 -1.526131 -1.259918 -1.219326 14 1 0 -2.284708 -1.265051 0.417344 15 1 0 -2.287900 1.259327 0.418149 16 1 0 -1.529322 1.257158 -1.218529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800380 3.481153 1.468036 2.162207 7 C 3.013642 2.813658 4.092907 2.491784 3.405707 8 H 4.092908 3.851854 5.171705 3.481154 4.288982 9 H 3.405707 3.859599 4.288984 2.162207 2.368878 10 H 2.813656 2.239083 3.851850 2.800380 3.859598 11 C 3.553095 3.321008 4.297260 3.505016 4.242439 12 C 2.936464 2.838123 3.405752 3.215117 3.854207 13 H 4.011566 3.980563 4.810228 3.589687 4.165167 14 H 4.079772 3.575869 4.884336 4.161607 5.034673 15 H 3.006194 2.670738 3.286597 3.689908 4.401389 16 H 2.916742 3.194885 3.181366 3.032007 3.374946 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 2.127483 1.079917 0.000000 9 H 1.094322 2.111845 2.478757 0.000000 10 H 2.134262 1.081143 1.804685 3.097158 0.000000 11 C 3.215028 2.936499 3.405920 3.854171 2.838113 12 C 3.505286 3.553161 4.297435 4.242934 3.320732 13 H 3.031897 2.917110 3.182087 3.374858 3.195231 14 H 3.689540 3.005861 3.286195 4.400933 2.670597 15 H 4.161840 4.079586 4.884133 5.035117 3.575288 16 H 3.590256 4.011908 4.810784 4.166126 3.980428 11 12 13 14 15 11 C 0.000000 12 C 1.327894 0.000000 13 H 1.081758 2.124291 0.000000 14 H 1.080891 2.126131 1.803928 0.000000 15 H 2.126130 1.080890 3.099712 2.524380 0.000000 16 H 2.124291 1.081758 2.517078 3.099713 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823331 2.6637162 1.8766459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162011727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 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(RPM6) = 0.737573648456E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-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 0.001367917 -0.000004675 0.000422377 2 1 0.000123938 -0.000000529 0.000043114 3 1 0.000135046 -0.000001985 0.000049450 4 6 0.000922321 0.000004902 0.000145851 5 1 0.000058190 -0.000000380 0.000002364 6 6 0.000922235 -0.000002794 0.000145850 7 6 0.001367505 0.000007948 0.000422368 8 1 0.000134994 0.000002308 0.000049454 9 1 0.000058187 0.000000505 0.000002366 10 1 0.000123891 0.000000833 0.000043105 11 6 -0.002231405 -0.000008671 -0.000571314 12 6 -0.002231453 0.000003427 -0.000571092 13 1 -0.000144923 0.000002619 -0.000021236 14 1 -0.000230762 0.000001880 -0.000070745 15 1 -0.000230767 -0.000002440 -0.000070716 16 1 -0.000144914 -0.000002947 -0.000021196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231453 RMS 0.000589758 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394173 at pt 72 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00912 # 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 0.711571 1.507502 0.650080 2 1 0 0.165125 1.119561 1.498435 3 1 0 0.727035 2.586581 0.610269 4 6 0 1.309196 0.735483 -0.261758 5 1 0 1.849686 1.186474 -1.099636 6 6 0 1.310919 -0.732601 -0.261646 7 6 0 0.714951 -1.505882 0.650207 8 1 0 0.732951 -2.584928 0.610559 9 1 0 1.852604 -1.182449 -1.099366 10 1 0 0.167452 -1.119096 1.498410 11 6 0 -1.929539 -0.666060 -0.405329 12 6 0 -1.931219 0.661763 -0.404904 13 1 0 -1.540913 -1.259989 -1.221675 14 1 0 -2.309935 -1.265026 0.410077 15 1 0 -2.313128 1.259241 0.410886 16 1 0 -1.544104 1.257195 -1.220873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491690 2.800219 3.481109 1.468084 2.162254 7 C 3.013385 2.813316 4.092676 2.491691 3.405635 8 H 4.092677 3.851492 5.171513 3.481109 4.288978 9 H 3.405636 3.859457 4.288980 2.162254 2.368924 10 H 2.813315 2.238658 3.851489 2.800220 3.859456 11 C 3.579625 3.346696 4.320706 3.531903 4.265734 12 C 2.968602 2.868263 3.435377 3.244413 3.879848 13 H 4.029411 3.996476 4.826563 3.609220 4.182851 14 H 4.107798 3.605093 4.908986 4.189452 5.058807 15 H 3.044281 2.709984 3.323278 3.721291 4.428995 16 H 2.941290 3.214816 3.205998 3.055063 3.396692 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 1.094332 2.111841 2.478793 0.000000 10 H 2.134172 1.081114 1.804642 3.097127 0.000000 11 C 3.244324 2.968633 3.435540 3.879813 2.868246 12 C 3.532170 3.579687 4.320876 4.266229 3.346413 13 H 3.054954 2.941654 3.206712 3.396606 3.215156 14 H 3.720923 3.043946 3.322873 4.428541 2.709836 15 H 4.189684 4.107608 4.908778 5.059253 3.604508 16 H 3.609787 4.029747 4.827114 4.183809 3.996334 11 12 13 14 15 11 C 0.000000 12 C 1.327824 0.000000 13 H 1.081759 2.124284 0.000000 14 H 1.080902 2.126061 1.803895 0.000000 15 H 2.126060 1.080901 3.099692 2.524269 0.000000 16 H 2.124284 1.081759 2.517186 3.099693 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804095 2.6155354 1.8531743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274620587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 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(RPM6) = 0.734512760916E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-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 0.001125237 -0.000015720 0.000323851 2 1 0.000100747 -0.000002476 0.000032321 3 1 0.000107908 -0.000002384 0.000037855 4 6 0.000838211 0.000002334 0.000133945 5 1 0.000058133 0.000000285 0.000005541 6 6 0.000838174 -0.000000417 0.000133978 7 6 0.001124842 0.000018412 0.000323832 8 1 0.000107862 0.000002643 0.000037860 9 1 0.000058144 -0.000000161 0.000005552 10 1 0.000100693 0.000002725 0.000032307 11 6 -0.001906888 -0.000009931 -0.000459166 12 6 -0.001906936 0.000005455 -0.000458967 13 1 -0.000119687 0.000003651 -0.000010287 14 1 -0.000203382 0.000002839 -0.000064197 15 1 -0.000203380 -0.000003330 -0.000064171 16 1 -0.000119679 -0.000003925 -0.000010253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906936 RMS 0.000501088 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829320 at pt 72 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27041 # 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 0.723427 1.507294 0.653381 2 1 0 0.177184 1.119186 1.501763 3 1 0 0.740350 2.586403 0.614803 4 6 0 1.318424 0.735512 -0.260266 5 1 0 1.857704 1.186553 -1.098900 6 6 0 1.320147 -0.732609 -0.260153 7 6 0 0.726803 -1.505646 0.653507 8 1 0 0.746260 -2.584718 0.615093 9 1 0 1.860624 -1.182511 -1.098628 10 1 0 0.179504 -1.118691 1.501736 11 6 0 -1.950029 -0.666054 -0.410080 12 6 0 -1.951710 0.661709 -0.409653 13 1 0 -1.554943 -1.260048 -1.223282 14 1 0 -2.336336 -1.265002 0.402576 15 1 0 -2.339530 1.259153 0.403388 16 1 0 -1.558133 1.257223 -1.222475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804599 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478878 1.094334 0.000000 6 C 2.491542 2.799975 3.481027 1.468121 2.162323 7 C 3.012941 2.812714 4.092254 2.491542 3.405554 8 H 4.092254 3.850836 5.171124 3.481027 4.289004 9 H 3.405554 3.859250 4.289005 2.162323 2.369065 10 H 2.812713 2.237879 3.850834 2.799975 3.859250 11 C 3.605795 3.371537 4.343616 3.559441 4.290158 12 C 3.000235 2.897410 3.464266 3.274376 3.906680 13 H 4.046110 4.010846 4.841705 3.628484 4.200890 14 H 4.136505 3.634605 4.934000 4.218849 5.084734 15 H 3.083144 2.749522 3.360350 3.754367 4.458577 16 H 2.964268 3.232933 3.228828 3.077761 3.418802 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 2.127372 1.079931 0.000000 9 H 1.094334 2.111858 2.478877 0.000000 10 H 2.134099 1.081093 1.804600 3.097116 0.000000 11 C 3.274288 3.000260 3.464423 3.906649 2.897384 12 C 3.559707 3.605851 4.343781 4.290655 3.371247 13 H 3.077653 2.964628 3.229537 3.418720 3.233266 14 H 3.754000 3.082806 3.359942 4.458126 2.749365 15 H 4.219080 4.136311 4.933789 5.085182 3.634013 16 H 3.629048 4.046441 4.842251 4.201850 4.010695 11 12 13 14 15 11 C 0.000000 12 C 1.327764 0.000000 13 H 1.081767 2.124279 0.000000 14 H 1.080917 2.125998 1.803888 0.000000 15 H 2.125997 1.080917 3.099678 2.524158 0.000000 16 H 2.124279 1.081767 2.517273 3.099679 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794304 2.5684220 1.8298682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434740823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 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(RPM6) = 0.731912830898E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-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 0.000921551 -0.000016414 0.000241227 2 1 0.000080293 -0.000002709 0.000022926 3 1 0.000086498 -0.000002116 0.000028134 4 6 0.000757506 0.000000437 0.000123702 5 1 0.000057513 0.000000512 0.000008017 6 6 0.000757508 0.000001295 0.000123761 7 6 0.000921188 0.000018619 0.000241199 8 1 0.000086465 0.000002324 0.000028141 9 1 0.000057541 -0.000000388 0.000008038 10 1 0.000080230 0.000002907 0.000022903 11 6 -0.001626262 -0.000011834 -0.000364642 12 6 -0.001626310 0.000008020 -0.000364465 13 1 -0.000097481 0.000005155 0.000000789 14 1 -0.000179389 0.000004294 -0.000060285 15 1 -0.000179383 -0.000004722 -0.000060261 16 1 -0.000097469 -0.000005381 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626310 RMS 0.000425163 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979314 at pt 13 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53169 # 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 0.734852 1.507063 0.656209 2 1 0 0.188345 1.118774 1.504320 3 1 0 0.752949 2.586197 0.618698 4 6 0 1.328212 0.735537 -0.258624 5 1 0 1.866956 1.186646 -1.097566 6 6 0 1.329935 -0.732612 -0.258511 7 6 0 0.738223 -1.505388 0.656335 8 1 0 0.758855 -2.584482 0.618991 9 1 0 1.869881 -1.182584 -1.097290 10 1 0 0.190655 -1.118251 1.504288 11 6 0 -1.970590 -0.666052 -0.414491 12 6 0 -1.972271 0.661659 -0.414062 13 1 0 -1.567878 -1.260094 -1.223929 14 1 0 -2.364148 -1.264983 0.394719 15 1 0 -2.367343 1.259067 0.395534 16 1 0 -1.571069 1.257241 -1.223118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799720 3.480934 1.468150 2.162396 7 C 3.012453 2.812058 4.091785 2.491382 3.405474 8 H 4.091785 3.850116 5.170682 3.480934 4.289040 9 H 3.405474 3.859040 4.289041 2.162396 2.369233 10 H 2.812058 2.237027 3.850115 2.799720 3.859039 11 C 3.631563 3.395356 4.366036 3.587596 4.315766 12 C 3.031287 2.925304 3.492458 3.304967 3.934774 13 H 4.061360 4.023267 4.855458 3.647149 4.219075 14 H 4.166103 3.664524 4.959641 4.249995 5.112693 15 H 3.122991 2.789378 3.398131 3.789345 4.490421 16 H 2.985222 3.248635 3.249533 3.099718 3.441040 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 2.127337 1.079937 0.000000 9 H 1.094334 2.111883 2.478975 0.000000 10 H 2.134043 1.081079 1.804560 3.097120 0.000000 11 C 3.304879 3.031307 3.492610 3.934748 2.925265 12 C 3.587861 3.631614 4.366197 4.316267 3.395054 13 H 3.099612 2.985576 3.250237 3.440964 3.248958 14 H 3.788981 3.122650 3.397723 4.489975 2.789210 15 H 4.250226 4.165906 4.959427 5.113145 3.663923 16 H 3.647712 4.061685 4.856000 4.220037 4.023105 11 12 13 14 15 11 C 0.000000 12 C 1.327712 0.000000 13 H 1.081782 2.124277 0.000000 14 H 1.080937 2.125945 1.803909 0.000000 15 H 2.125944 1.080937 3.099674 2.524052 0.000000 16 H 2.124277 1.081782 2.517337 3.099674 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792989 2.5224652 1.8067306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644722124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 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(RPM6) = 0.729705133957E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-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 0.000750946 -0.000012648 0.000172587 2 1 0.000062612 -0.000002149 0.000014792 3 1 0.000069432 -0.000001591 0.000020157 4 6 0.000682029 -0.000000814 0.000114316 5 1 0.000056352 0.000000496 0.000009978 6 6 0.000682087 0.000002372 0.000114411 7 6 0.000750611 0.000014445 0.000172544 8 1 0.000069408 0.000001758 0.000020166 9 1 0.000056390 -0.000000374 0.000010007 10 1 0.000062546 0.000002305 0.000014762 11 6 -0.001384625 -0.000014871 -0.000285233 12 6 -0.001384677 0.000011629 -0.000285075 13 1 -0.000078392 0.000007441 0.000012748 14 1 -0.000158178 0.000006570 -0.000059476 15 1 -0.000158164 -0.000006942 -0.000059458 16 1 -0.000078377 -0.000007628 0.000012773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384677 RMS 0.000360455 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006564100 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79296 # 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 0.745794 1.506854 0.658509 2 1 0 0.198404 1.118408 1.505969 3 1 0 0.764866 2.586008 0.621905 4 6 0 1.338557 0.735560 -0.256827 5 1 0 1.877549 1.186734 -1.095575 6 6 0 1.340281 -0.732611 -0.256712 7 6 0 0.749159 -1.505152 0.658634 8 1 0 0.770769 -2.584265 0.622199 9 1 0 1.880483 -1.182649 -1.095292 10 1 0 0.200700 -1.117860 1.505931 11 6 0 -1.991171 -0.666054 -0.418511 12 6 0 -1.992852 0.661612 -0.418080 13 1 0 -1.579289 -1.260126 -1.223334 14 1 0 -2.393669 -1.264970 0.386336 15 1 0 -2.396865 1.258983 0.387155 16 1 0 -1.582479 1.257248 -1.222518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 C 3.012008 2.811473 4.091355 2.491234 3.405402 8 H 4.091356 3.849472 5.170277 3.480848 4.289072 9 H 3.405402 3.858862 4.289073 2.162460 2.369385 10 H 2.811472 2.236270 3.849471 2.799500 3.858861 11 C 3.656840 3.417919 4.387951 3.616317 4.342607 12 C 3.061643 2.951649 3.519926 3.336129 3.964185 13 H 4.074742 4.033202 4.867517 3.664795 4.237119 14 H 4.196822 3.694985 4.986168 4.283140 5.142978 15 H 3.164076 2.829652 3.436953 3.826495 4.524857 16 H 3.003568 3.261206 3.267649 3.120443 3.463074 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 2.127310 1.079944 0.000000 9 H 1.094335 2.111908 2.479066 0.000000 10 H 2.134003 1.081071 1.804523 3.097132 0.000000 11 C 3.336043 3.061656 3.520074 3.964166 2.951594 12 C 3.616583 3.656885 4.388109 4.343115 3.417603 13 H 3.120340 3.003916 3.268349 3.463008 3.261517 14 H 3.826134 3.163733 3.436544 4.524420 2.829468 15 H 4.283372 4.196620 4.985951 5.143436 3.694373 16 H 3.665358 4.075061 4.868057 4.238089 4.033027 11 12 13 14 15 11 C 0.000000 12 C 1.327667 0.000000 13 H 1.081808 2.124276 0.000000 14 H 1.080964 2.125901 1.803961 0.000000 15 H 2.125901 1.080964 3.099681 2.523955 0.000000 16 H 2.124276 1.081808 2.517377 3.099681 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800022 2.4777718 1.7837971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911708453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 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(RPM6) = 0.727828814899E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-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 0.000608431 -0.000008253 0.000115910 2 1 0.000047640 -0.000001376 0.000007673 3 1 0.000055687 -0.000001080 0.000013764 4 6 0.000612886 -0.000001368 0.000105452 5 1 0.000054689 0.000000352 0.000011660 6 6 0.000612987 0.000002765 0.000105577 7 6 0.000608124 0.000009711 0.000115853 8 1 0.000055672 0.000001217 0.000013776 9 1 0.000054740 -0.000000232 0.000011701 10 1 0.000047571 0.000001493 0.000007631 11 6 -0.001177554 -0.000019803 -0.000218673 12 6 -0.001177616 0.000017050 -0.000218530 13 1 -0.000062747 0.000011002 0.000026699 14 1 -0.000138905 0.000010176 -0.000062612 15 1 -0.000138881 -0.000010493 -0.000062599 16 1 -0.000062724 -0.000011161 0.000026719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177616 RMS 0.000305642 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011456443 at pt 13 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05421 # 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 0.756177 1.506682 0.660221 2 1 0 0.207148 1.118121 1.506565 3 1 0 0.776089 2.585855 0.624384 4 6 0 1.349452 0.735581 -0.254876 5 1 0 1.889583 1.186807 -1.092867 6 6 0 1.351179 -0.732607 -0.254758 7 6 0 0.759537 -1.504956 0.660345 8 1 0 0.781990 -2.584084 0.624681 9 1 0 1.892530 -1.182696 -1.092574 10 1 0 0.209427 -1.117551 1.506517 11 6 0 -2.011698 -0.666059 -0.422080 12 6 0 -2.013379 0.661569 -0.421646 13 1 0 -1.588637 -1.260142 -1.221131 14 1 0 -2.425257 -1.264966 0.377195 15 1 0 -2.428454 1.258903 0.378019 16 1 0 -1.591828 1.257244 -1.220311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804489 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 C 3.011640 2.811006 4.091002 2.491111 3.405340 8 H 4.091002 3.848959 5.169943 3.480777 4.289098 9 H 3.405340 3.858730 4.289098 2.162512 2.369506 10 H 2.811005 2.235672 3.848958 2.799332 3.858729 11 C 3.681482 3.438931 4.409284 3.645528 4.370705 12 C 3.091132 2.976101 3.546574 3.367777 3.994937 13 H 4.085702 4.039964 4.877454 3.680887 4.254648 14 H 4.228908 3.726142 5.013835 4.318579 5.175917 15 H 3.206698 2.870511 3.477153 3.866135 4.562253 16 H 3.018567 3.269789 3.282550 3.139319 3.484455 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 2.127289 1.079951 0.000000 9 H 1.094338 2.111930 2.479144 0.000000 10 H 2.133980 1.081070 1.804490 3.097152 0.000000 11 C 3.367694 3.091138 3.546720 3.994931 2.976025 12 C 3.645796 3.681521 4.409439 4.371222 3.438597 13 H 3.139218 3.018909 3.283248 3.484401 3.270082 14 H 3.865778 3.206351 3.476745 4.561828 2.870307 15 H 4.318813 4.228701 5.013616 5.176385 3.725515 16 H 3.681451 4.086016 4.877992 4.255628 4.039772 11 12 13 14 15 11 C 0.000000 12 C 1.327629 0.000000 13 H 1.081849 2.124278 0.000000 14 H 1.081000 2.125871 1.804052 0.000000 15 H 2.125870 1.081000 3.099704 2.523871 0.000000 16 H 2.124277 1.081849 2.517388 3.099705 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816096 2.4344838 1.7611404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248642725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229682268E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-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 0.000489936 -0.000005205 0.000069089 2 1 0.000035270 -0.000000637 0.000001251 3 1 0.000044536 -0.000000725 0.000008732 4 6 0.000550542 -0.000001097 0.000097236 5 1 0.000052558 0.000000113 0.000013335 6 6 0.000550699 0.000002345 0.000097397 7 6 0.000489643 0.000006385 0.000069012 8 1 0.000044531 0.000000834 0.000008748 9 1 0.000052620 0.000000006 0.000013394 10 1 0.000035194 0.000000724 0.000001192 11 6 -0.001001138 -0.000027788 -0.000162962 12 6 -0.001001218 0.000025450 -0.000162833 13 1 -0.000051256 0.000016604 0.000044257 14 1 -0.000120369 0.000015898 -0.000071064 15 1 -0.000120330 -0.000016159 -0.000071054 16 1 -0.000051218 -0.000016748 0.000044269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001218 RMS 0.000259636 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020487668 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31544 # 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 0.765907 1.506550 0.661283 2 1 0 0.214358 1.117910 1.505957 3 1 0 0.786565 2.585738 0.626104 4 6 0 1.360876 0.735600 -0.252784 5 1 0 1.903131 1.186866 -1.089389 6 6 0 1.362607 -0.732600 -0.252662 7 6 0 0.769261 -1.504800 0.661405 8 1 0 0.792465 -2.583943 0.626406 9 1 0 1.906098 -1.182725 -1.089080 10 1 0 0.216613 -1.117321 1.505895 11 6 0 -2.032056 -0.666066 -0.425124 12 6 0 -2.033737 0.661529 -0.424688 13 1 0 -1.595283 -1.260139 -1.216856 14 1 0 -2.459301 -1.264972 0.366989 15 1 0 -2.462499 1.258829 0.367818 16 1 0 -1.598473 1.257226 -1.216030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133972 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480722 1.468202 2.162551 7 C 3.011351 2.810657 4.090727 2.491012 3.405291 8 H 4.090727 3.848575 5.169684 3.480723 4.289117 9 H 3.405291 3.858642 4.289117 2.162551 2.369593 10 H 2.810656 2.235232 3.848574 2.799215 3.858642 11 C 3.705285 3.458036 4.429891 3.675100 4.400034 12 C 3.119520 2.998267 3.572233 3.399770 4.027001 13 H 4.093555 4.042724 4.884718 3.694764 4.271180 14 H 4.262618 3.758168 5.042892 4.356623 5.211848 15 H 3.251168 2.912178 3.519064 3.908595 4.602972 16 H 3.029317 3.273374 3.293450 3.155580 3.504599 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 1.094344 2.111949 2.479210 0.000000 10 H 2.133971 1.081074 1.804463 3.097181 0.000000 11 C 3.399693 3.119518 3.572378 4.027013 2.998163 12 C 3.675370 3.705317 4.430045 4.400567 3.457678 13 H 3.155484 3.029651 3.294148 3.504567 3.273642 14 H 3.908244 3.250817 3.518660 4.602566 2.911945 15 H 4.356860 4.262406 5.042673 5.212329 3.757519 16 H 3.695333 4.093862 4.885256 4.272176 4.042510 11 12 13 14 15 11 C 0.000000 12 C 1.327596 0.000000 13 H 1.081911 2.124283 0.000000 14 H 1.081051 2.125855 1.804194 0.000000 15 H 2.125855 1.081050 3.099750 2.523803 0.000000 16 H 2.124283 1.081911 2.517367 3.099751 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842533 2.3927986 1.7388742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674982637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000384 0.000000 -0.000044 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(RPM6) = 0.724859026523E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-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 0.000392167 -0.000004225 0.000030055 2 1 0.000025372 0.000000027 -0.000004812 3 1 0.000035479 -0.000000558 0.000004807 4 6 0.000495068 0.000000147 0.000090100 5 1 0.000049979 -0.000000242 0.000015295 6 6 0.000495283 0.000000961 0.000090308 7 6 0.000391879 0.000005182 0.000029952 8 1 0.000035479 0.000000648 0.000004826 9 1 0.000050047 0.000000361 0.000015378 10 1 0.000025298 0.000000029 -0.000004895 11 6 -0.000851987 -0.000040515 -0.000116376 12 6 -0.000852096 0.000038528 -0.000116255 13 1 -0.000045205 0.000025368 0.000067640 14 1 -0.000100840 0.000024879 -0.000086835 15 1 -0.000100779 -0.000025075 -0.000086833 16 1 -0.000045146 -0.000025515 0.000067645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852096 RMS 0.000221668 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036667399 at pt 18 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57663 # 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 0.774868 1.506449 0.661630 2 1 0 0.219819 1.117759 1.504000 3 1 0 0.796208 2.585653 0.627035 4 6 0 1.372777 0.735618 -0.250570 5 1 0 1.918216 1.186912 -1.085098 6 6 0 1.374515 -0.732592 -0.250442 7 6 0 0.778214 -1.504678 0.661749 8 1 0 0.802111 -2.583833 0.627342 9 1 0 1.921211 -1.182738 -1.084768 10 1 0 0.222044 -1.117156 1.503919 11 6 0 -2.052085 -0.666075 -0.427564 12 6 0 -2.053767 0.661491 -0.427125 13 1 0 -1.598519 -1.260113 -1.209948 14 1 0 -2.496162 -1.264990 0.355327 15 1 0 -2.499360 1.258761 0.356160 16 1 0 -1.601709 1.257192 -1.209118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079969 1.804440 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 C 3.011129 2.810403 4.090517 2.490935 3.405251 8 H 4.090517 3.848296 5.169489 3.480682 4.289134 9 H 3.405251 3.858594 4.289134 2.162581 2.369652 10 H 2.810403 2.234916 3.848295 2.799141 3.858593 11 C 3.727985 3.474845 4.449571 3.704829 4.430486 12 C 3.146509 3.017717 3.596666 3.431890 4.060252 13 H 4.097515 4.040562 4.888674 3.705664 4.286134 14 H 4.298178 3.791239 5.073556 4.397526 5.251036 15 H 3.297761 2.954885 3.562973 3.954142 4.647296 16 H 3.034789 3.270843 3.299435 3.168347 3.522810 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 1.094353 2.111968 2.479270 0.000000 10 H 2.133978 1.081087 1.804441 3.097220 0.000000 11 C 3.431820 3.146498 3.596812 4.060289 3.017576 12 C 3.705105 3.728009 4.449727 4.431041 3.474454 13 H 3.168258 3.035114 3.300135 3.522805 3.271079 14 H 3.953801 3.297405 3.562575 4.646916 2.954617 15 H 4.397767 4.297961 5.073340 5.251537 3.790563 16 H 3.706239 4.097816 4.889214 4.287154 4.040318 11 12 13 14 15 11 C 0.000000 12 C 1.327567 0.000000 13 H 1.082002 2.124294 0.000000 14 H 1.081120 2.125859 1.804404 0.000000 15 H 2.125858 1.081120 3.099828 2.523754 0.000000 16 H 2.124293 1.082002 2.517307 3.099829 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881009 2.3529850 1.7171569 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217027005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000401 0.000000 -0.000046 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(RPM6) = 0.723672531072E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 0.000312481 -0.000005402 -0.000003029 2 1 0.000017833 0.000000683 -0.000010822 3 1 0.000028147 -0.000000574 0.000001740 4 6 0.000446300 0.000002536 0.000084562 5 1 0.000046948 -0.000000755 0.000017793 6 6 0.000446576 -0.000001562 0.000084825 7 6 0.000312183 0.000006188 -0.000003168 8 1 0.000028154 0.000000649 0.000001764 9 1 0.000047021 0.000000877 0.000017911 10 1 0.000017760 -0.000000653 -0.000010942 11 6 -0.000727195 -0.000060140 -0.000077474 12 6 -0.000727350 0.000058446 -0.000077356 13 1 -0.000046597 0.000038730 0.000099495 14 1 -0.000077927 0.000038578 -0.000112391 15 1 -0.000077832 -0.000038697 -0.000112399 16 1 -0.000046503 -0.000038904 0.000099490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727350 RMS 0.000191489 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064409319 at pt 18 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83779 # 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 0.782940 1.506373 0.661211 2 1 0 0.223362 1.117651 1.500591 3 1 0 0.804920 2.585590 0.627153 4 6 0 1.385054 0.735636 -0.248261 5 1 0 1.934771 1.186950 -1.079982 6 6 0 1.386802 -0.732581 -0.248126 7 6 0 0.786277 -1.504582 0.661325 8 1 0 0.810828 -2.583750 0.627468 9 1 0 1.937806 -1.182738 -1.079622 10 1 0 0.225547 -1.117038 1.500482 11 6 0 -2.071574 -0.666086 -0.429323 12 6 0 -2.073256 0.661456 -0.428882 13 1 0 -1.597682 -1.260060 -1.199793 14 1 0 -2.536056 -1.265022 0.341755 15 1 0 -2.539254 1.258701 0.342592 16 1 0 -1.600872 1.257141 -1.198959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 C 3.010957 2.810222 4.090358 2.490875 3.405222 8 H 4.090357 3.848094 5.169344 3.480655 4.289150 9 H 3.405222 3.858576 4.289150 2.162604 2.369690 10 H 2.810222 2.234690 3.848094 2.799100 3.858575 11 C 3.749278 3.488985 4.468082 3.734419 4.461827 12 C 3.171756 3.034046 3.619586 3.463818 4.094429 13 H 4.096810 4.032591 4.888687 3.712807 4.298888 14 H 4.335714 3.825496 5.105956 4.441380 5.293561 15 H 3.346615 2.998817 3.609032 4.002861 4.695292 16 H 3.033959 3.261113 3.299591 3.176720 3.538341 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 1.094364 2.111990 2.479328 0.000000 10 H 2.133998 1.081107 1.804426 3.097270 0.000000 11 C 3.463757 3.171735 3.619735 4.094502 3.033855 12 C 3.734703 3.749293 4.468241 4.462413 3.488551 13 H 3.176641 3.034273 3.300296 3.538375 3.261305 14 H 4.002532 3.346253 3.608643 4.694946 2.998500 15 H 4.441628 4.335490 5.105745 5.294089 3.824784 16 H 3.713391 4.097103 4.889230 4.299941 4.032309 11 12 13 14 15 11 C 0.000000 12 C 1.327543 0.000000 13 H 1.082129 2.124312 0.000000 14 H 1.081216 2.125884 1.804699 0.000000 15 H 2.125883 1.081216 3.099946 2.523725 0.000000 16 H 2.124311 1.082129 2.517203 3.099947 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933180 2.3153752 1.6961877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906732983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629522691E-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=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-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 0.000248685 -0.000008526 -0.000031551 2 1 0.000012493 0.000001388 -0.000016945 3 1 0.000022267 -0.000000742 -0.000000672 4 6 0.000403973 0.000006088 0.000080952 5 1 0.000043494 -0.000001449 0.000020958 6 6 0.000404322 -0.000005249 0.000081293 7 6 0.000248366 0.000009191 -0.000031741 8 1 0.000022278 0.000000806 -0.000000640 9 1 0.000043564 0.000001578 0.000021132 10 1 0.000012428 -0.000001383 -0.000017121 11 6 -0.000624248 -0.000088734 -0.000045106 12 6 -0.000624470 0.000087280 -0.000044985 13 1 -0.000057957 0.000058076 0.000142018 14 1 -0.000048762 0.000058401 -0.000149786 15 1 -0.000048619 -0.000058415 -0.000149806 16 1 -0.000057814 -0.000058311 0.000141999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624470 RMS 0.000169657 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106089510 at pt 27 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09890 # 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 0.790024 1.506315 0.660007 2 1 0 0.224921 1.117573 1.495704 3 1 0 0.812618 2.585546 0.626461 4 6 0 1.397555 0.735653 -0.245891 5 1 0 1.952600 1.186981 -1.074076 6 6 0 1.399316 -0.732570 -0.245745 7 6 0 0.793350 -1.504507 0.660115 8 1 0 0.818535 -2.583687 0.626786 9 1 0 1.955690 -1.182730 -1.073674 10 1 0 0.227052 -1.116955 1.495557 11 6 0 -2.090284 -0.666097 -0.430354 12 6 0 -2.091966 0.661424 -0.429911 13 1 0 -1.592349 -1.259978 -1.185821 14 1 0 -2.578914 -1.265066 0.325802 15 1 0 -2.582112 1.258648 0.326643 16 1 0 -1.595539 1.257069 -1.184983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804415 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112013 3.097332 2.479389 1.094377 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162621 7 C 3.010825 2.810094 4.090237 2.490829 3.405201 8 H 4.090237 3.847951 5.169236 3.480639 4.289169 9 H 3.405201 3.858583 4.289169 2.162622 2.369713 10 H 2.810094 2.234529 3.847951 2.799085 3.858582 11 C 3.768877 3.500193 4.485185 3.763502 4.493683 12 C 3.194938 3.046971 3.640711 3.495158 4.129125 13 H 4.090864 4.018184 4.884290 3.715581 4.308917 14 H 4.375156 3.860976 5.140049 4.487986 5.339177 15 H 3.397613 3.044017 3.657150 4.054512 4.746658 16 H 3.026057 3.243396 3.293236 3.179997 3.550564 6 7 8 9 10 6 C 0.000000 7 C 1.335540 0.000000 8 H 2.127264 1.079988 0.000000 9 H 1.094378 2.112014 2.479389 0.000000 10 H 2.134031 1.081135 1.804417 3.097332 0.000000 11 C 3.495111 3.194902 3.640868 4.129246 3.046712 12 C 3.763799 3.768881 4.485350 4.494313 3.499701 13 H 3.179931 3.026357 3.293950 3.550651 3.243527 14 H 4.054199 3.397243 3.656776 4.746361 3.043635 15 H 4.488245 4.374926 5.139847 5.339744 3.860214 16 H 3.716179 4.091147 4.884840 4.310016 4.017851 11 12 13 14 15 11 C 0.000000 12 C 1.327522 0.000000 13 H 1.082296 2.124336 0.000000 14 H 1.081339 2.125932 1.805087 0.000000 15 H 2.125931 1.081339 3.100107 2.523717 0.000000 16 H 2.124336 1.082296 2.517049 3.100107 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000230 2.2803073 1.6761812 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777052362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 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(RPM6) = 0.721692938803E-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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-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 0.000198841 -0.000013109 -0.000056253 2 1 0.000009091 0.000002147 -0.000023079 3 1 0.000017624 -0.000001015 -0.000002577 4 6 0.000367782 0.000010582 0.000079232 5 1 0.000039730 -0.000002290 0.000024673 6 6 0.000368223 -0.000009883 0.000079684 7 6 0.000198481 0.000013703 -0.000056518 8 1 0.000017646 0.000001075 -0.000002531 9 1 0.000039796 0.000002436 0.000024930 10 1 0.000009038 -0.000002172 -0.000023340 11 6 -0.000540854 -0.000126973 -0.000018429 12 6 -0.000541166 0.000125713 -0.000018295 13 1 -0.000081428 0.000083856 0.000195110 14 1 -0.000010896 0.000084798 -0.000198822 15 1 -0.000010688 -0.000084679 -0.000198859 16 1 -0.000081220 -0.000084190 0.000195074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541166 RMS 0.000157504 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169560478 at pt 187 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36000 # 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 0.796089 1.506272 0.658056 2 1 0 0.224593 1.117518 1.489434 3 1 0 0.819276 2.585516 0.625006 4 6 0 1.410093 0.735670 -0.243498 5 1 0 1.971381 1.187008 -1.067479 6 6 0 1.411873 -0.732558 -0.243337 7 6 0 0.799401 -1.504450 0.658156 8 1 0 0.825208 -2.583641 0.625345 9 1 0 1.974549 -1.182714 -1.067018 10 1 0 0.226650 -1.116900 1.489234 11 6 0 -2.108012 -0.666109 -0.430661 12 6 0 -2.109693 0.661394 -0.430216 13 1 0 -1.582556 -1.259866 -1.167648 14 1 0 -2.624278 -1.265123 0.307077 15 1 0 -2.627476 1.258604 0.307922 16 1 0 -1.585745 1.256974 -1.166806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804411 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097402 2.479451 1.094392 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162635 7 C 3.010724 2.810008 4.090148 2.490795 3.405186 8 H 4.090148 3.847853 5.169161 3.480633 4.289191 9 H 3.405186 3.858609 4.289191 2.162636 2.369724 10 H 2.810009 2.234419 3.847853 2.799091 3.858608 11 C 3.786601 3.508438 4.500723 3.791711 4.525596 12 C 3.215856 3.056469 3.659864 3.525518 4.163837 13 H 4.079543 3.997228 4.875384 3.713780 4.315981 14 H 4.416190 3.897566 5.175574 4.536789 5.387247 15 H 3.450323 3.090336 3.706931 4.108465 4.800660 16 H 3.010881 3.217512 3.280205 3.177940 3.559200 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 1.094393 2.112040 2.479451 0.000000 10 H 2.134074 1.081171 1.804413 3.097404 0.000000 11 C 3.525492 3.215803 3.660035 4.164029 3.056117 12 C 3.792025 3.786590 4.500901 4.526289 3.507865 13 H 3.177893 3.011162 3.280934 3.559364 3.217559 14 H 4.108174 3.449944 3.706580 4.800431 3.089863 15 H 4.537064 4.415950 5.175387 5.387868 3.896735 16 H 3.714397 4.079813 4.875944 4.317144 3.996824 11 12 13 14 15 11 C 0.000000 12 C 1.327504 0.000000 13 H 1.082498 2.124364 0.000000 14 H 1.081483 2.125998 1.805554 0.000000 15 H 2.125998 1.081483 3.100299 2.523730 0.000000 16 H 2.124364 1.082498 2.516843 3.100300 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082393 2.2480109 1.6573102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852813378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 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(RPM6) = 0.720830300778E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-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 0.000161094 -0.000018310 -0.000077121 2 1 0.000007222 0.000002894 -0.000028770 3 1 0.000014040 -0.000001327 -0.000004075 4 6 0.000337365 0.000015412 0.000078880 5 1 0.000035899 -0.000003172 0.000028495 6 6 0.000337922 -0.000014875 0.000079492 7 6 0.000160681 0.000018893 -0.000077491 8 1 0.000014063 0.000001386 -0.000004015 9 1 0.000035942 0.000003348 0.000028875 10 1 0.000007202 -0.000002955 -0.000029157 11 6 -0.000474781 -0.000172524 0.000003103 12 6 -0.000475200 0.000171416 0.000003255 13 1 -0.000117125 0.000114499 0.000254420 14 1 0.000036115 0.000116186 -0.000255100 15 1 0.000036401 -0.000115903 -0.000255156 16 1 -0.000116840 -0.000114969 0.000254365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475200 RMS 0.000155802 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248267698 at pt 182 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62111 # 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 0.801205 1.506241 0.655459 2 1 0 0.222667 1.117484 1.482003 3 1 0 0.824963 2.585499 0.622892 4 6 0 1.422494 0.735687 -0.241113 5 1 0 1.990720 1.187031 -1.060342 6 6 0 1.424300 -0.732546 -0.240932 7 6 0 0.804499 -1.504406 0.655548 8 1 0 0.830915 -2.583610 0.623249 9 1 0 1.993992 -1.182693 -1.059803 10 1 0 0.224625 -1.116868 1.481730 11 6 0 -2.124666 -0.666120 -0.430315 12 6 0 -2.126348 0.661367 -0.429868 13 1 0 -1.568921 -1.259725 -1.145199 14 1 0 -2.671341 -1.265190 0.285359 15 1 0 -2.674537 1.258568 0.286208 16 1 0 -1.572109 1.256858 -1.144353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081209 0.000000 3 H 1.080010 1.804412 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112064 3.097478 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 C 3.010649 2.809958 4.090087 2.490770 3.405177 8 H 4.090086 3.847795 5.169112 3.480635 4.289215 9 H 3.405177 3.858651 4.289214 2.162647 2.369727 10 H 2.809959 2.234353 3.847796 2.799114 3.858649 11 C 3.802471 3.513998 4.514708 3.818796 4.557138 12 C 3.234550 3.062869 3.677067 3.554635 4.198102 13 H 4.063303 3.970277 4.862362 3.707775 4.320284 14 H 4.458294 3.935019 5.212090 4.586956 5.436829 15 H 3.504065 3.137455 3.757740 4.163789 4.856227 16 H 2.989003 3.184085 3.261042 3.170979 3.564503 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 1.094409 2.112065 2.479512 0.000000 10 H 2.134125 1.081211 1.804414 3.097480 0.000000 11 C 3.554637 3.234475 3.677259 4.198387 3.062394 12 C 3.819135 3.802442 4.514902 4.557913 3.513318 13 H 3.170960 2.989260 3.261793 3.564769 3.184018 14 H 4.163528 3.503673 3.757420 4.856089 3.136865 15 H 4.587252 4.458041 5.211922 5.437524 3.934097 16 H 3.708418 4.063556 4.862935 4.321531 3.969778 11 12 13 14 15 11 C 0.000000 12 C 1.327488 0.000000 13 H 1.082718 2.124386 0.000000 14 H 1.081632 2.126074 1.806061 0.000000 15 H 2.126073 1.081631 3.100502 2.523761 0.000000 16 H 2.124385 1.082718 2.516584 3.100502 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178648 2.2184771 1.6396350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140027079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 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(RPM6) = 0.720015549555E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-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 0.000133644 -0.000023088 -0.000093542 2 1 0.000006387 0.000003515 -0.000033363 3 1 0.000011374 -0.000001601 -0.000005214 4 6 0.000312210 0.000019776 0.000079048 5 1 0.000032314 -0.000003946 0.000031786 6 6 0.000312893 -0.000019413 0.000079857 7 6 0.000133165 0.000023703 -0.000094043 8 1 0.000011401 0.000001664 -0.000005134 9 1 0.000032327 0.000004161 0.000032318 10 1 0.000006407 -0.000003615 -0.000033903 11 6 -0.000423777 -0.000219783 0.000019762 12 6 -0.000424307 0.000218791 0.000019938 13 1 -0.000161952 0.000146223 0.000311452 14 1 0.000089568 0.000148766 -0.000310133 15 1 0.000089933 -0.000148303 -0.000310208 16 1 -0.000161587 -0.000146851 0.000311379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424307 RMS 0.000162557 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333094083 at pt 86 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88226 # 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 0.805547 1.506221 0.652369 2 1 0 0.219581 1.117470 1.473721 3 1 0 0.829850 2.585493 0.620263 4 6 0 1.434650 0.735703 -0.238755 5 1 0 2.010245 1.187052 -1.052841 6 6 0 1.436490 -0.732535 -0.238548 7 6 0 0.808818 -1.504376 0.652441 8 1 0 0.835830 -2.583592 0.620644 9 1 0 2.013654 -1.182669 -1.052197 10 1 0 0.221412 -1.116861 1.473352 11 6 0 -2.140324 -0.666131 -0.429450 12 6 0 -2.142004 0.661341 -0.429001 13 1 0 -1.552577 -1.259558 -1.118758 14 1 0 -2.719122 -1.265264 0.260654 15 1 0 -2.722316 1.258541 0.261507 16 1 0 -1.555763 1.256720 -1.117909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081251 0.000000 3 H 1.080023 1.804414 0.000000 4 C 1.335504 2.134178 2.127303 0.000000 5 H 2.112086 3.097554 2.479566 1.094423 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 C 3.010598 2.809942 4.090049 2.490753 3.405172 8 H 4.090049 3.847774 5.169089 3.480643 4.289238 9 H 3.405172 3.858704 4.289238 2.162657 2.369723 10 H 2.809944 2.234331 3.847776 2.799152 3.858703 11 C 3.816753 3.517448 4.527349 3.844729 4.588042 12 C 3.251345 3.066837 3.692591 3.582482 4.231634 13 H 4.043164 3.938497 4.846088 3.698513 4.322494 14 H 4.500874 3.973025 5.249081 4.637575 5.486897 15 H 3.558081 3.184984 3.808857 4.219477 4.912205 16 H 2.961743 3.144485 3.236978 3.160212 3.567283 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 1.094424 2.112088 2.479567 0.000000 10 H 2.134179 1.081253 1.804417 3.097557 0.000000 11 C 3.582520 3.251243 3.692810 4.232039 3.066204 12 C 3.845099 3.816700 4.527565 4.588926 3.516629 13 H 3.160229 2.961971 3.237758 3.567681 3.144269 14 H 4.219255 3.557672 3.808578 4.912185 3.184241 15 H 4.637899 4.500605 5.248940 5.487690 3.971981 16 H 3.699188 4.043394 4.846678 4.323849 3.937876 11 12 13 14 15 11 C 0.000000 12 C 1.327473 0.000000 13 H 1.082935 2.124392 0.000000 14 H 1.081763 2.126147 1.806554 0.000000 15 H 2.126146 1.081763 3.100684 2.523807 0.000000 16 H 2.124392 1.082935 2.516280 3.100684 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286811 2.1913929 1.6230604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619523086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 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(RPM6) = 0.719231020398E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-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 0.000114933 -0.000026589 -0.000104695 2 1 0.000006176 0.000003916 -0.000036279 3 1 0.000009506 -0.000001780 -0.000006006 4 6 0.000291483 0.000022990 0.000078912 5 1 0.000029190 -0.000004487 0.000033980 6 6 0.000292314 -0.000022816 0.000079968 7 6 0.000114375 0.000027280 -0.000105360 8 1 0.000009539 0.000001851 -0.000005901 9 1 0.000029168 0.000004750 0.000034698 10 1 0.000006242 -0.000004060 -0.000037003 11 6 -0.000385616 -0.000261693 0.000031586 12 6 -0.000386231 0.000260789 0.000031788 13 1 -0.000210057 0.000174252 0.000356538 14 1 0.000144083 0.000177760 -0.000354296 15 1 0.000144517 -0.000177121 -0.000354384 16 1 -0.000209623 -0.000175042 0.000356456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386231 RMS 0.000172988 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420106389 at pt 88 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 0.805497 1.506219 0.652421 2 1 0 0.219862 1.117468 1.473962 3 1 0 0.829772 2.585492 0.620304 4 6 0 1.434284 0.735704 -0.238880 5 1 0 2.009575 1.187053 -1.053132 6 6 0 1.436124 -0.732536 -0.238673 7 6 0 0.808769 -1.504373 0.652494 8 1 0 0.835752 -2.583591 0.620685 9 1 0 2.012979 -1.182672 -1.052490 10 1 0 0.221696 -1.116858 1.473593 11 6 0 -2.139934 -0.666131 -0.429386 12 6 0 -2.141614 0.661342 -0.428938 13 1 0 -1.551227 -1.259536 -1.116696 14 1 0 -2.719694 -1.265255 0.258707 15 1 0 -2.722889 1.258532 0.259559 16 1 0 -1.554413 1.256700 -1.115847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080024 1.804388 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 C 3.010594 2.809924 4.090046 2.490735 3.405125 8 H 4.090045 3.847758 5.169086 3.480634 4.289206 9 H 3.405124 3.858610 4.289204 2.162640 2.369728 10 H 2.809925 2.234327 3.847759 2.799093 3.858608 11 C 3.816408 3.517469 4.527036 3.844017 4.587131 12 C 3.250941 3.066862 3.692207 3.581718 4.230645 13 H 4.041451 3.936802 4.844643 3.696596 4.320781 14 H 4.501450 3.974318 5.249544 4.637560 5.486412 15 H 3.558819 3.186605 3.809509 4.219464 4.911668 16 H 2.959427 3.142379 3.234849 3.157977 3.565220 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 1.094387 2.112009 2.479506 0.000000 10 H 2.134102 1.081215 1.804390 3.097438 0.000000 11 C 3.581755 3.250840 3.692425 4.231047 3.066232 12 C 3.844386 3.816357 4.527252 4.588012 3.516654 13 H 3.157993 2.959655 3.235627 3.565613 3.142167 14 H 4.219241 3.558412 3.809230 4.911644 3.185867 15 H 4.637884 4.501183 5.249404 5.487202 3.973278 16 H 3.697270 4.041680 4.845231 4.322133 3.936183 11 12 13 14 15 11 C 0.000000 12 C 1.327475 0.000000 13 H 1.082174 2.123992 0.000000 14 H 1.080992 2.125749 1.804738 0.000000 15 H 2.125749 1.080992 3.099602 2.523789 0.000000 16 H 2.123992 1.082174 2.516238 3.099602 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288871 2.1921695 1.6234557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732571931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000013 0.000000 0.000005 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(RPM6) = 0.719216176653E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000104256 -0.000000407 -0.000083488 2 1 -0.000007173 0.000000013 -0.000018342 3 1 0.000009865 -0.000000001 -0.000006063 4 6 0.000306013 0.000000479 0.000059158 5 1 0.000041580 0.000000028 0.000016247 6 6 0.000306997 0.000000225 0.000059936 7 6 0.000103612 0.000000661 -0.000083948 8 1 0.000009935 0.000000025 -0.000006004 9 1 0.000041906 0.000000068 0.000016505 10 1 -0.000007479 -0.000000028 -0.000018578 11 6 -0.000389121 -0.000000774 0.000027677 12 6 -0.000389095 -0.000000135 0.000027733 13 1 0.000037596 0.000000801 0.000063629 14 1 -0.000103251 0.000000251 -0.000059054 15 1 -0.000103245 -0.000000467 -0.000059045 16 1 0.000037603 -0.000000738 0.000063637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389121 RMS 0.000109853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625834 Magnitude of analytic gradient = 0.0007610867 Magnitude of difference = 0.0000048445 Angle between gradients (degrees)= 0.3465 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692921794 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14346 # OF POINTS ALONG THE PATH = 57 # 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 0.809392 1.506211 0.648958 2 1 0 0.215884 1.117478 1.464941 3 1 0 0.834200 2.585498 0.617280 4 6 0 1.446544 0.735720 -0.236439 5 1 0 2.029671 1.187070 -1.045166 6 6 0 1.448429 -0.732525 -0.236196 7 6 0 0.812634 -1.504356 0.649009 8 1 0 0.840218 -2.583587 0.617694 9 1 0 2.033256 -1.182643 -1.044384 10 1 0 0.217551 -1.116876 1.464445 11 6 0 -2.155240 -0.666141 -0.428224 12 6 0 -2.156919 0.661317 -0.427773 13 1 0 -1.535029 -1.259376 -1.088930 14 1 0 -2.766637 -1.265344 0.233234 15 1 0 -2.769829 1.258521 0.234092 16 1 0 -1.538212 1.256567 -1.088075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081293 0.000000 3 H 1.080037 1.804419 0.000000 4 C 1.335494 2.134235 2.127318 0.000000 5 H 2.112105 3.097629 2.479613 1.094438 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162665 7 C 3.010569 2.809959 4.090035 2.490743 3.405171 8 H 4.090034 3.847792 5.169089 3.480657 4.289261 9 H 3.405170 3.858771 4.289260 2.162666 2.369716 10 H 2.809961 2.234355 3.847795 2.799204 3.858769 11 C 3.829945 3.519602 4.539052 3.869734 4.618278 12 C 3.266833 3.069307 3.706940 3.609306 4.264402 13 H 4.020577 3.903510 4.827780 3.687401 4.323668 14 H 4.543383 4.011281 5.286067 4.687829 5.536535 15 H 3.611687 3.232547 3.859627 4.274636 4.967575 16 H 2.931015 3.100660 3.209772 3.147273 3.568818 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127318 1.080037 0.000000 9 H 1.094439 2.112107 2.479614 0.000000 10 H 2.134237 1.081296 1.804423 3.097634 0.000000 11 C 3.609392 3.266698 3.707197 4.264965 3.068468 12 C 3.870145 3.829863 4.539298 4.619303 3.518603 13 H 3.147340 2.931207 3.210592 3.569388 3.100253 14 H 4.274464 3.611257 3.859401 4.967708 3.231610 15 H 4.688190 4.543092 5.285960 5.537454 4.010077 16 H 3.688116 4.020776 4.828391 4.325163 3.902729 11 12 13 14 15 11 C 0.000000 12 C 1.327459 0.000000 13 H 1.083107 2.124367 0.000000 14 H 1.081840 2.126196 1.806934 0.000000 15 H 2.126195 1.081840 3.100794 2.523867 0.000000 16 H 2.124366 1.083107 2.515945 3.100794 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403789 2.1661538 1.6073336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247553651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 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(RPM6) = 0.718467844891E-01 A.U. after 11 cycles NFock= 10 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-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 0.000103863 -0.000028761 -0.000110192 2 1 0.000006501 0.000004100 -0.000037454 3 1 0.000008336 -0.000001875 -0.000006444 4 6 0.000273772 0.000025040 0.000078174 5 1 0.000026403 -0.000004786 0.000034974 6 6 0.000274780 -0.000025086 0.000079542 7 6 0.000103215 0.000029578 -0.000111052 8 1 0.000008374 0.000001959 -0.000006308 9 1 0.000026334 0.000005113 0.000035923 10 1 0.000006629 -0.000004297 -0.000038406 11 6 -0.000358079 -0.000285752 0.000038408 12 6 -0.000358716 0.000284910 0.000038635 13 1 -0.000247389 0.000190038 0.000374806 14 1 0.000186217 0.000194539 -0.000372629 15 1 0.000186684 -0.000193761 -0.000372714 16 1 -0.000246925 -0.000190957 0.000374736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374806 RMS 0.000179117 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462160712 at pt 93 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 0.809347 1.506209 0.649034 2 1 0 0.216245 1.117476 1.465261 3 1 0 0.834126 2.585497 0.617342 4 6 0 1.446104 0.735721 -0.236597 5 1 0 2.028854 1.187072 -1.045543 6 6 0 1.447987 -0.732526 -0.236355 7 6 0 0.812591 -1.504354 0.649086 8 1 0 0.840142 -2.583586 0.617755 9 1 0 2.032432 -1.182647 -1.044764 10 1 0 0.217918 -1.116874 1.464768 11 6 0 -2.154786 -0.666141 -0.428152 12 6 0 -2.156465 0.661318 -0.427701 13 1 0 -1.533637 -1.259352 -1.086634 14 1 0 -2.767129 -1.265332 0.231060 15 1 0 -2.770321 1.258510 0.231918 16 1 0 -1.536819 1.256544 -1.085779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.080038 1.804392 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799142 3.480647 1.468248 2.162648 7 C 3.010564 2.809940 4.090031 2.490724 3.405119 8 H 4.090030 3.847775 5.169086 3.480647 4.289226 9 H 3.405118 3.858669 4.289224 2.162648 2.369722 10 H 2.809941 2.234350 3.847778 2.799141 3.858668 11 C 3.829559 3.519672 4.538701 3.868891 4.617187 12 C 3.266380 3.069387 3.706510 3.608401 4.263220 13 H 4.018761 3.901739 4.826251 3.685340 4.321808 14 H 4.543933 4.012674 5.286506 4.687670 5.535834 15 H 3.612391 3.234285 3.860244 4.274466 4.966799 16 H 2.928550 3.098448 3.207509 3.144869 3.566577 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 1.094399 2.112022 2.479547 0.000000 10 H 2.134154 1.081256 1.804394 3.097505 0.000000 11 C 3.608485 3.266247 3.706765 4.263775 3.068555 12 C 3.869301 3.829477 4.538946 4.618206 3.518679 13 H 3.144933 2.928743 3.208327 3.567139 3.098047 14 H 4.274291 3.611963 3.860017 4.966926 3.233355 15 H 4.688030 4.543644 5.286399 5.536749 4.011476 16 H 3.686053 4.018960 4.826860 4.323296 3.900962 11 12 13 14 15 11 C 0.000000 12 C 1.327460 0.000000 13 H 1.082277 2.123930 0.000000 14 H 1.080997 2.125761 1.804953 0.000000 15 H 2.125760 1.080997 3.099612 2.523844 0.000000 16 H 2.123930 1.082277 2.515899 3.099612 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405609 2.1670349 1.6077930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373432749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 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(RPM6) = 0.718450354460E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091799 -0.000000182 -0.000086597 2 1 -0.000007702 0.000000066 -0.000018473 3 1 0.000008689 0.000000019 -0.000006435 4 6 0.000290126 0.000000504 0.000056598 5 1 0.000039840 0.000000017 0.000015992 6 6 0.000291355 0.000000164 0.000057587 7 6 0.000091014 0.000000409 -0.000087176 8 1 0.000008778 0.000000002 -0.000006359 9 1 0.000040246 0.000000075 0.000016319 10 1 -0.000008079 -0.000000082 -0.000018772 11 6 -0.000361942 -0.000000940 0.000033236 12 6 -0.000361891 0.000000092 0.000033320 13 1 0.000037653 0.000000955 0.000068691 14 1 -0.000098780 0.000000399 -0.000063325 15 1 -0.000098770 -0.000000602 -0.000063311 16 1 0.000037665 -0.000000896 0.000068706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361942 RMS 0.000103699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206536 Magnitude of analytic gradient = 0.0007184450 Magnitude of difference = 0.0000063856 Angle between gradients (degrees)= 0.4771 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765694416 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40468 # OF POINTS ALONG THE PATH = 58 # 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 0.813016 1.506210 0.645402 2 1 0 0.212078 1.117508 1.455998 3 1 0 0.838279 2.585514 0.614108 4 6 0 1.458211 0.735738 -0.234152 5 1 0 2.048809 1.187088 -1.037458 6 6 0 1.460153 -0.732515 -0.233863 7 6 0 0.816222 -1.504346 0.645427 8 1 0 0.844347 -2.583592 0.614564 9 1 0 2.052620 -1.182617 -1.036496 10 1 0 0.213536 -1.116914 1.455338 11 6 0 -2.169727 -0.666151 -0.426826 12 6 0 -2.171403 0.661293 -0.426370 13 1 0 -1.517537 -1.259186 -1.056451 14 1 0 -2.813262 -1.265423 0.203445 15 1 0 -2.816448 1.258504 0.204312 16 1 0 -1.520712 1.256404 -1.055587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081333 0.000000 3 H 1.080053 1.804425 0.000000 4 C 1.335485 2.134292 2.127330 0.000000 5 H 2.112118 3.097700 2.479647 1.094451 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 C 3.010558 2.810006 4.090040 2.490740 3.405171 8 H 4.090038 3.847845 5.169109 3.480675 4.289281 9 H 3.405171 3.858846 4.289280 2.162675 2.369708 10 H 2.810009 2.234423 3.847850 2.799270 3.858845 11 C 3.842601 3.521287 4.550272 3.894143 4.647947 12 C 3.281667 3.071225 3.720673 3.635463 4.296519 13 H 3.996898 3.866864 4.808571 3.675727 4.324747 14 H 4.585539 4.049683 5.322792 4.737259 5.585194 15 H 3.664550 3.280025 3.909721 4.328769 5.021735 16 H 2.898630 3.054490 3.181078 3.133661 3.570240 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127330 1.080053 0.000000 9 H 1.094453 2.112121 2.479648 0.000000 10 H 2.134295 1.081337 1.804429 3.097706 0.000000 11 C 3.635612 3.281492 3.720983 4.297284 3.070126 12 C 3.894607 3.842479 4.550557 4.649153 3.520054 13 H 3.133795 2.898780 3.181955 3.571033 3.053840 14 H 4.328661 3.664095 3.909564 5.022063 3.278842 15 H 4.737665 4.585217 5.322727 5.586277 4.048269 16 H 3.676491 3.997055 4.809207 4.326417 3.865876 11 12 13 14 15 11 C 0.000000 12 C 1.327445 0.000000 13 H 1.083268 2.124330 0.000000 14 H 1.081899 2.126237 1.807285 0.000000 15 H 2.126236 1.081899 3.100879 2.523929 0.000000 16 H 2.124330 1.083268 2.515591 3.100880 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526257 2.1420934 1.5921594 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968818408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 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(RPM6) = 0.717728215403E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 0.000099117 -0.000028907 -0.000109186 2 1 0.000007008 0.000003990 -0.000036426 3 1 0.000007774 -0.000001832 -0.000006502 4 6 0.000258267 0.000025307 0.000076024 5 1 0.000024140 -0.000004744 0.000034294 6 6 0.000259491 -0.000025589 0.000077764 7 6 0.000098366 0.000029883 -0.000110269 8 1 0.000007822 0.000001930 -0.000006327 9 1 0.000024027 0.000005142 0.000035508 10 1 0.000007198 -0.000004244 -0.000037631 11 6 -0.000339163 -0.000303570 0.000040178 12 6 -0.000339765 0.000302772 0.000040446 13 1 -0.000284057 0.000201553 0.000380829 14 1 0.000226443 0.000207228 -0.000379720 15 1 0.000226920 -0.000206304 -0.000379781 16 1 -0.000283588 -0.000202617 0.000380800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380829 RMS 0.000184067 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511698644 at pt 91 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 0.812974 1.506208 0.645501 2 1 0 0.212501 1.117507 1.456391 3 1 0 0.838206 2.585513 0.614188 4 6 0 1.457712 0.735738 -0.234337 5 1 0 2.047876 1.187089 -1.037909 6 6 0 1.459651 -0.732517 -0.234050 7 6 0 0.816182 -1.504344 0.645526 8 1 0 0.844271 -2.583591 0.614643 9 1 0 2.051676 -1.182620 -1.036953 10 1 0 0.213970 -1.116913 1.455736 11 6 0 -2.169220 -0.666151 -0.426750 12 6 0 -2.170895 0.661294 -0.426295 13 1 0 -1.516123 -1.259162 -1.053937 14 1 0 -2.813676 -1.265410 0.201048 15 1 0 -2.816862 1.258492 0.201915 16 1 0 -1.519298 1.256382 -1.053073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080054 1.804398 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479580 1.094413 0.000000 6 C 2.490720 2.799207 3.480664 1.468256 2.162657 7 C 3.010554 2.809989 4.090037 2.490721 3.405120 8 H 4.090035 3.847831 5.169108 3.480664 4.289245 9 H 3.405118 3.858745 4.289243 2.162657 2.369713 10 H 2.809991 2.234421 3.847835 2.799206 3.858744 11 C 3.842180 3.521399 4.549888 3.893192 4.646709 12 C 3.281174 3.071354 3.720204 3.634443 4.295179 13 H 3.995004 3.865029 4.806978 3.673563 4.322788 14 H 4.586065 4.051164 5.323207 4.736972 5.584304 15 H 3.665221 3.281863 3.910304 4.328460 5.020750 16 H 2.896042 3.052183 3.178707 3.131132 3.567879 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127310 1.080054 0.000000 9 H 1.094413 2.112034 2.479580 0.000000 10 H 2.134211 1.081297 1.804401 3.097576 0.000000 11 C 3.634590 3.281001 3.720511 4.295933 3.070266 12 C 3.893653 3.842059 4.550171 4.647906 3.520176 13 H 3.131263 2.896194 3.179581 3.568661 3.051543 14 H 4.328350 3.664768 3.910146 5.021070 3.280691 15 H 4.737377 4.585746 5.323142 5.585381 4.049760 16 H 3.674324 3.995162 4.807612 4.324447 3.864048 11 12 13 14 15 11 C 0.000000 12 C 1.327446 0.000000 13 H 1.082386 2.123868 0.000000 14 H 1.081002 2.125773 1.805178 0.000000 15 H 2.125773 1.081002 3.099624 2.523904 0.000000 16 H 2.123867 1.082386 2.515546 3.099623 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527797 2.1430542 1.5926691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104408737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 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(RPM6) = 0.717708656410E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000086891 0.000000011 -0.000084668 2 1 -0.000007100 0.000000118 -0.000017800 3 1 0.000008124 0.000000037 -0.000006412 4 6 0.000275264 0.000000528 0.000054223 5 1 0.000037684 0.000000008 0.000015372 6 6 0.000276791 0.000000103 0.000055474 7 6 0.000085940 0.000000211 -0.000085379 8 1 0.000008235 -0.000000016 -0.000006315 9 1 0.000038186 0.000000079 0.000015785 10 1 -0.000007563 -0.000000132 -0.000018174 11 6 -0.000343257 -0.000001154 0.000033586 12 6 -0.000343155 0.000000344 0.000033739 13 1 0.000034316 0.000001101 0.000071041 14 1 -0.000092356 0.000000585 -0.000065781 15 1 -0.000092337 -0.000000770 -0.000065757 16 1 0.000034337 -0.000001053 0.000071068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343257 RMS 0.000098757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871055 Magnitude of analytic gradient = 0.0006842086 Magnitude of difference = 0.0000079434 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822039674 at pt 75 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66589 # OF POINTS ALONG THE PATH = 59 # 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 0.816735 1.506217 0.641878 2 1 0 0.208674 1.117561 1.447216 3 1 0 0.842391 2.585538 0.610908 4 6 0 1.469760 0.735756 -0.231871 5 1 0 2.067573 1.187105 -1.029841 6 6 0 1.471777 -0.732507 -0.231521 7 6 0 0.819895 -1.504344 0.641870 8 1 0 0.848523 -2.583605 0.611422 9 1 0 2.071675 -1.182591 -1.028643 10 1 0 0.209865 -1.116973 1.446343 11 6 0 -2.184201 -0.666161 -0.425454 12 6 0 -2.185871 0.661268 -0.424989 13 1 0 -1.501530 -1.259001 -1.022296 14 1 0 -2.858409 -1.265498 0.171851 15 1 0 -2.861582 1.258488 0.172736 16 1 0 -1.504691 1.256241 -1.021414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081370 0.000000 3 H 1.080070 1.804430 0.000000 4 C 1.335474 2.134349 2.127338 0.000000 5 H 2.112126 3.097766 2.479667 1.094464 0.000000 6 C 2.490741 2.799346 3.480695 1.468264 2.162683 7 C 3.010563 2.810081 4.090061 2.490742 3.405174 8 H 4.090059 3.847933 5.169147 3.480695 4.289298 9 H 3.405174 3.858931 4.289297 2.162684 2.369700 10 H 2.810086 2.234534 3.847939 2.799347 3.858930 11 C 3.855391 3.523409 4.561563 3.918453 4.677334 12 C 3.296632 3.073630 3.734470 3.661486 4.328294 13 H 3.973696 3.830318 4.789760 3.665022 4.326890 14 H 4.627095 4.088095 5.359027 4.785504 5.632461 15 H 3.716380 3.327257 3.958847 4.381493 5.074235 16 H 2.866713 3.008154 3.152824 3.121160 3.572943 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 1.094467 2.112130 2.479668 0.000000 10 H 2.134353 1.081374 1.804435 3.097773 0.000000 11 C 3.661719 3.296410 3.734851 4.329321 3.072199 12 C 3.918982 3.855216 4.561896 4.678772 3.521871 13 H 3.121389 2.866819 3.153784 3.574027 3.007195 14 H 4.381472 3.715896 3.958784 5.074819 3.325761 15 H 4.785967 4.626727 5.359012 5.633756 4.086401 16 H 3.665843 3.973794 4.790426 4.328781 3.829056 11 12 13 14 15 11 C 0.000000 12 C 1.327431 0.000000 13 H 1.083383 2.124272 0.000000 14 H 1.081912 2.126254 1.807526 0.000000 15 H 2.126253 1.081912 3.100902 2.523988 0.000000 16 H 2.124272 1.083383 2.515244 3.100903 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650517 2.1184182 1.5771661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717506145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 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(RPM6) = 0.717018318750E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-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 0.000099524 -0.000027578 -0.000102141 2 1 0.000007764 0.000003665 -0.000033637 3 1 0.000007696 -0.000001709 -0.000006189 4 6 0.000243380 0.000024241 0.000072523 5 1 0.000022088 -0.000004445 0.000032232 6 6 0.000244864 -0.000024796 0.000074720 7 6 0.000098658 0.000028762 -0.000103476 8 1 0.000007756 0.000001824 -0.000005967 9 1 0.000021922 0.000004930 0.000033762 10 1 0.000008025 -0.000003983 -0.000035138 11 6 -0.000326303 -0.000305969 0.000037005 12 6 -0.000326762 0.000305201 0.000037336 13 1 -0.000307367 0.000202605 0.000365851 14 1 0.000252635 0.000209397 -0.000366395 15 1 0.000253071 -0.000208337 -0.000366392 16 1 -0.000306949 -0.000203808 0.000365907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366395 RMS 0.000182854 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552993387 at pt 93 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 0.816690 1.506216 0.641989 2 1 0 0.209129 1.117562 1.447657 3 1 0 0.842314 2.585538 0.610996 4 6 0 1.469224 0.735756 -0.232078 5 1 0 2.066571 1.187106 -1.030346 6 6 0 1.471236 -0.732508 -0.231730 7 6 0 0.819853 -1.504343 0.641981 8 1 0 0.848442 -2.583605 0.611508 9 1 0 2.070659 -1.182595 -1.029156 10 1 0 0.210334 -1.116973 1.446791 11 6 0 -2.183656 -0.666161 -0.425369 12 6 0 -2.185326 0.661270 -0.424904 13 1 0 -1.500102 -1.258980 -1.019605 14 1 0 -2.858769 -1.265484 0.169284 15 1 0 -2.861943 1.258475 0.170168 16 1 0 -1.503263 1.256222 -1.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081334 0.000000 3 H 1.080071 1.804406 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799288 3.480684 1.468265 2.162667 7 C 3.010560 2.810067 4.090060 2.490723 3.405126 8 H 4.090058 3.847922 5.169147 3.480685 4.289264 9 H 3.405123 3.858835 4.289261 2.162666 2.369705 10 H 2.810070 2.234535 3.847927 2.799287 3.858835 11 C 3.854939 3.523537 4.561151 3.917431 4.676006 12 C 3.296103 3.073777 3.733966 3.660391 4.326857 13 H 3.971741 3.828420 4.788120 3.662795 4.324883 14 H 4.627610 4.089639 5.359430 4.785141 5.631455 15 H 3.717033 3.329162 3.959412 4.381101 5.073123 16 H 2.864025 3.005751 3.150364 3.118553 3.570522 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127319 1.080071 0.000000 9 H 1.094428 2.112045 2.479601 0.000000 10 H 2.134273 1.081336 1.804409 3.097649 0.000000 11 C 3.660620 3.295884 3.734344 4.327870 3.072361 12 C 3.917956 3.854766 4.561482 4.677431 3.522013 13 H 3.118777 2.864133 3.151320 3.571590 3.004807 14 H 4.381076 3.716552 3.959347 5.073696 3.327683 15 H 4.785601 4.627245 5.359414 5.632740 4.087958 16 H 3.663611 3.971841 4.788783 4.326760 3.827169 11 12 13 14 15 11 C 0.000000 12 C 1.327432 0.000000 13 H 1.082496 2.123808 0.000000 14 H 1.081007 2.125785 1.805402 0.000000 15 H 2.125785 1.081007 3.099638 2.523961 0.000000 16 H 2.123807 1.082496 2.515204 3.099637 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651823 2.1194265 1.5777073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857803271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 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(RPM6) = 0.716998600369E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000088050 0.000000157 -0.000077829 2 1 -0.000005520 0.000000158 -0.000016322 3 1 0.000008044 0.000000049 -0.000006002 4 6 0.000260107 0.000000538 0.000051626 5 1 0.000035021 0.000000003 0.000014332 6 6 0.000261995 0.000000054 0.000053202 7 6 0.000086906 0.000000080 -0.000078684 8 1 0.000008184 -0.000000028 -0.000005876 9 1 0.000035640 0.000000078 0.000014850 10 1 -0.000006087 -0.000000168 -0.000016787 11 6 -0.000330377 -0.000001394 0.000029193 12 6 -0.000330190 0.000000605 0.000029474 13 1 0.000028180 0.000001215 0.000070043 14 1 -0.000084102 0.000000782 -0.000065678 15 1 -0.000084069 -0.000000947 -0.000065633 16 1 0.000028217 -0.000001184 0.000070092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330377 RMS 0.000094336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569033 Magnitude of analytic gradient = 0.0006535758 Magnitude of difference = 0.0000090722 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855983163 at pt 79 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92703 # OF POINTS ALONG THE PATH = 60 # 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 0.820840 1.506230 0.638556 2 1 0 0.206157 1.117632 1.438922 3 1 0 0.846812 2.585569 0.607837 4 6 0 1.481277 0.735774 -0.229592 5 1 0 2.085854 1.187122 -1.022467 6 6 0 1.483391 -0.732499 -0.229161 7 6 0 0.823942 -1.504346 0.638504 8 1 0 0.853031 -2.583623 0.608429 9 1 0 2.090339 -1.182568 -1.020955 10 1 0 0.206999 -1.117047 1.437768 11 6 0 -2.199037 -0.666172 -0.424284 12 6 0 -2.200694 0.661244 -0.423803 13 1 0 -1.488099 -1.258835 -0.987485 14 1 0 -2.901734 -1.265565 0.139120 15 1 0 -2.904886 1.258469 0.140037 16 1 0 -1.491236 1.256089 -0.986567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.080088 1.804434 0.000000 4 C 1.335463 2.134405 2.127340 0.000000 5 H 2.112128 3.097825 2.479671 1.094476 0.000000 6 C 2.490746 2.799431 3.480715 1.468275 2.162693 7 C 3.010578 2.810177 4.090094 2.490747 3.405179 8 H 4.090091 3.848046 5.169197 3.480714 4.289312 9 H 3.405178 3.859022 4.289310 2.162694 2.369695 10 H 2.810183 2.234680 3.848054 2.799432 3.859021 11 C 3.868930 3.526819 4.573433 3.943103 4.706677 12 C 3.312443 3.077494 3.748947 3.687843 4.359982 13 H 3.952315 3.795464 4.772452 3.656509 4.330943 14 H 4.667960 4.126513 5.394676 4.832400 5.678115 15 H 3.767087 3.374244 4.006903 4.432635 5.124840 16 H 2.837127 2.963664 3.126677 3.111200 3.577934 6 7 8 9 10 6 C 0.000000 7 C 1.335464 0.000000 8 H 2.127339 1.080088 0.000000 9 H 1.094479 2.112133 2.479673 0.000000 10 H 2.134410 1.081407 1.804441 3.097835 0.000000 11 C 3.688190 3.312168 3.749431 4.361355 3.075635 12 C 3.943715 3.868682 4.573828 4.708418 3.524876 13 H 3.111565 2.837190 3.127762 3.579407 2.962315 14 H 4.432732 3.766572 4.006968 5.125764 3.372353 15 H 4.832932 4.667523 5.394720 5.679686 4.124440 16 H 3.657396 3.952329 4.773153 4.333117 3.793834 11 12 13 14 15 11 C 0.000000 12 C 1.327417 0.000000 13 H 1.083455 2.124201 0.000000 14 H 1.081887 2.126248 1.807663 0.000000 15 H 2.126246 1.081886 3.100872 2.524036 0.000000 16 H 2.124201 1.083456 2.514926 3.100873 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772714 2.0944584 1.5620423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431864382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 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(RPM6) = 0.716348085058E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-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 0.000103071 -0.000024830 -0.000089812 2 1 0.000008501 0.000003147 -0.000029326 3 1 0.000007939 -0.000001515 -0.000005552 4 6 0.000228117 0.000021862 0.000067335 5 1 0.000020241 -0.000003905 0.000028841 6 6 0.000229935 -0.000022731 0.000070097 7 6 0.000102067 0.000026272 -0.000091434 8 1 0.000008016 0.000001651 -0.000005269 9 1 0.000020021 0.000004490 0.000030747 10 1 0.000008837 -0.000003538 -0.000031177 11 6 -0.000316494 -0.000295245 0.000029704 12 6 -0.000316670 0.000294494 0.000030136 13 1 -0.000316296 0.000194850 0.000335058 14 1 0.000264195 0.000202509 -0.000337358 15 1 0.000264524 -0.000201295 -0.000337241 16 1 -0.000316001 -0.000196215 0.000335252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337358 RMS 0.000175887 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579968694 at pt 99 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 0.820788 1.506230 0.638664 2 1 0 0.206601 1.117635 1.439370 3 1 0 0.846728 2.585571 0.607919 4 6 0 1.480737 0.735774 -0.229808 5 1 0 2.084855 1.187123 -1.022988 6 6 0 1.482847 -0.732500 -0.229380 7 6 0 0.823893 -1.504346 0.638614 8 1 0 0.852942 -2.583625 0.608508 9 1 0 2.089320 -1.182571 -1.021488 10 1 0 0.207461 -1.117049 1.438227 11 6 0 -2.198481 -0.666172 -0.424188 12 6 0 -2.200139 0.661245 -0.423706 13 1 0 -1.486695 -1.258819 -0.984681 14 1 0 -2.902054 -1.265550 0.136455 15 1 0 -2.905206 1.258456 0.137372 16 1 0 -1.489831 1.256074 -0.983763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081370 0.000000 3 H 1.080090 1.804413 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097720 2.479611 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162679 7 C 3.010577 2.810168 4.090095 2.490730 3.405136 8 H 4.090092 3.848040 5.169199 3.480705 4.289280 9 H 3.405132 3.858937 4.289276 2.162678 2.369699 10 H 2.810172 2.234685 3.848047 2.799380 3.858937 11 C 3.868459 3.526930 4.573005 3.942066 4.705340 12 C 3.311893 3.077619 3.748423 3.686733 4.358539 13 H 3.950345 3.793522 4.770804 3.654297 4.328980 14 H 4.668462 4.128062 5.395069 4.832008 5.677074 15 H 3.767721 3.376147 4.007450 4.432213 5.123693 16 H 2.834398 2.961185 3.124184 3.108607 3.575566 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127322 1.080089 0.000000 9 H 1.094444 2.112056 2.479610 0.000000 10 H 2.134338 1.081373 1.804417 3.097722 0.000000 11 C 3.687075 3.311620 3.748902 4.359894 3.075782 12 C 3.942673 3.868214 4.573396 4.707065 3.525005 13 H 3.108965 2.834464 3.125262 3.577017 2.959856 14 H 4.432305 3.767210 4.007512 5.124600 3.374277 15 H 4.832537 4.668029 5.395111 5.678631 4.126008 16 H 3.655179 3.950360 4.771498 4.331135 3.791905 11 12 13 14 15 11 C 0.000000 12 C 1.327418 0.000000 13 H 1.082600 2.123756 0.000000 14 H 1.081013 2.125794 1.805612 0.000000 15 H 2.125794 1.081013 3.099653 2.524008 0.000000 16 H 2.123755 1.082600 2.514895 3.099652 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773916 2.0954669 1.5625865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571081473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 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(RPM6) = 0.716329881755E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000093175 0.000000245 -0.000066910 2 1 -0.000003244 0.000000181 -0.000014158 3 1 0.000008285 0.000000055 -0.000005261 4 6 0.000243620 0.000000519 0.000048419 5 1 0.000031855 0.000000003 0.000012875 6 6 0.000245959 0.000000030 0.000050405 7 6 0.000091794 0.000000026 -0.000067924 8 1 0.000008462 -0.000000031 -0.000005097 9 1 0.000032619 0.000000069 0.000013524 10 1 -0.000003939 -0.000000181 -0.000014733 11 6 -0.000320273 -0.000001568 0.000021187 12 6 -0.000319948 0.000000786 0.000021679 13 1 0.000020428 0.000001243 0.000065737 14 1 -0.000074669 0.000000921 -0.000062822 15 1 -0.000074613 -0.000001064 -0.000062744 16 1 0.000020489 -0.000001233 0.000065822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320273 RMS 0.000089951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264709 Magnitude of analytic gradient = 0.0006232016 Magnitude of difference = 0.0000093213 Angle between gradients (degrees)= 0.8005 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872887431 at pt 83 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 = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18810 # OF POINTS ALONG THE PATH = 61 # 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 0.825568 1.506246 0.635585 2 1 0 0.204924 1.117718 1.431405 3 1 0 0.851766 2.585604 0.605032 4 6 0 1.492814 0.735793 -0.227323 5 1 0 2.103536 1.187141 -1.015490 6 6 0 1.495060 -0.732492 -0.226781 7 6 0 0.828593 -1.504348 0.635478 8 1 0 0.858103 -2.583642 0.605734 9 1 0 2.108532 -1.182549 -1.013553 10 1 0 0.205302 -1.117129 1.429876 11 6 0 -2.214522 -0.666185 -0.423467 12 6 0 -2.216159 0.661218 -0.422954 13 1 0 -1.478031 -1.258698 -0.953037 14 1 0 -2.943021 -1.265621 0.105987 15 1 0 -2.946132 1.258443 0.106964 16 1 0 -1.481124 1.255956 -0.952055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081426 0.000000 3 H 1.080107 1.804435 0.000000 4 C 1.335450 2.134457 2.127335 0.000000 5 H 2.112127 3.097877 2.479661 1.094487 0.000000 6 C 2.490751 2.799519 3.480732 1.468287 2.162705 7 C 3.010596 2.810283 4.090130 2.490752 3.405185 8 H 4.090127 3.848173 5.169249 3.480732 4.289321 9 H 3.405183 3.859115 4.289318 2.162707 2.369695 10 H 2.810290 2.234848 3.848183 2.799521 3.859115 11 C 3.883709 3.532220 4.586291 3.968420 4.736130 12 C 3.329666 3.083614 3.764595 3.714877 4.391749 13 H 3.933854 3.763675 4.757540 3.651106 4.337470 14 H 4.708076 4.164924 5.429676 4.877846 5.722017 15 H 3.816617 3.420979 4.053820 4.482093 5.173406 16 H 2.811418 2.922798 3.104007 3.104853 3.585881 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127335 1.080107 0.000000 9 H 1.094491 2.112133 2.479663 0.000000 10 H 2.134463 1.081433 1.804444 3.097889 0.000000 11 C 3.715384 3.329329 3.765225 4.393590 3.081197 12 C 3.969137 3.883357 4.586763 4.738274 3.529726 13 H 3.105416 2.811448 3.105280 3.587882 2.920946 14 H 4.482356 3.816074 4.054068 5.174791 3.418577 15 H 4.878462 4.707536 5.429787 5.723953 4.162328 16 H 3.652070 3.933742 4.758276 4.340013 3.761537 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.083483 2.124123 0.000000 14 H 1.081829 2.126220 1.807699 0.000000 15 H 2.126218 1.081828 3.100794 2.524066 0.000000 16 H 2.124124 1.083484 2.514655 3.100797 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889213 2.0697386 1.5465718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062580628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 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(RPM6) = 0.715725988370E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 0.000107317 -0.000021070 -0.000074036 2 1 0.000009026 0.000002515 -0.000024097 3 1 0.000008287 -0.000001283 -0.000004697 4 6 0.000211650 0.000018513 0.000060501 5 1 0.000018519 -0.000003199 0.000024485 6 6 0.000213907 -0.000019749 0.000063980 7 6 0.000106125 0.000022829 -0.000076001 8 1 0.000008388 0.000001441 -0.000004338 9 1 0.000018250 0.000003904 0.000026851 10 1 0.000009434 -0.000002989 -0.000026369 11 6 -0.000306329 -0.000273275 0.000019910 12 6 -0.000306053 0.000272529 0.000020498 13 1 -0.000309787 0.000179688 0.000293609 14 1 0.000260417 0.000187744 -0.000297296 15 1 0.000260552 -0.000186336 -0.000297005 16 1 -0.000309703 -0.000181263 0.000294004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309787 RMS 0.000163740 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587845403 at pt 109 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 0.825506 1.506247 0.635678 2 1 0 0.205322 1.117723 1.431824 3 1 0 0.851674 2.585606 0.605098 4 6 0 1.492303 0.735793 -0.227536 5 1 0 2.102601 1.187141 -1.015993 6 6 0 1.494542 -0.732493 -0.226997 7 6 0 0.828535 -1.504349 0.635574 8 1 0 0.858004 -2.583644 0.605797 9 1 0 2.107572 -1.182551 -1.014072 10 1 0 0.205723 -1.117133 1.430310 11 6 0 -2.213981 -0.666185 -0.423358 12 6 0 -2.215619 0.661219 -0.422845 13 1 0 -1.476679 -1.258688 -0.950189 14 1 0 -2.943318 -1.265606 0.103297 15 1 0 -2.946430 1.258432 0.104274 16 1 0 -1.479773 1.255944 -0.949206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.080108 1.804419 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097789 2.479608 1.094460 0.000000 6 C 2.490738 2.799478 3.480724 1.468288 2.162694 7 C 3.010598 2.810279 4.090133 2.490739 3.405148 8 H 4.090130 3.848173 5.169254 3.480724 4.289294 9 H 3.405144 3.859044 4.289288 2.162692 2.369698 10 H 2.810284 2.234856 3.848182 2.799478 3.859044 11 C 3.883233 3.532287 4.585859 3.967421 4.734862 12 C 3.329111 3.083690 3.764069 3.713811 4.390380 13 H 3.931907 3.761707 4.755916 3.648977 4.335626 14 H 4.708570 4.166434 5.430064 4.877477 5.721021 15 H 3.817238 3.422824 4.054357 4.481696 5.172311 16 H 2.808704 2.920266 3.101532 3.102354 3.583657 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127319 1.080108 0.000000 9 H 1.094461 2.112065 2.479608 0.000000 10 H 2.134401 1.081405 1.804424 3.097791 0.000000 11 C 3.714310 3.328778 3.764692 4.392198 3.081300 12 C 3.968133 3.882886 4.586327 4.736983 3.529818 13 H 3.102908 2.808737 3.102797 3.585629 2.918440 14 H 4.481953 3.816699 4.054600 5.173674 3.420449 15 H 4.878089 4.708035 5.430174 5.722939 4.163863 16 H 3.649933 3.931797 4.756645 4.338146 3.759586 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.082693 2.123714 0.000000 14 H 1.081019 2.125800 1.805799 0.000000 15 H 2.125800 1.081019 3.099669 2.524039 0.000000 16 H 2.123713 1.082693 2.514634 3.099668 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890441 2.0707024 1.5470919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195390195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 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(RPM6) = 0.715710486104E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000099558 0.000000268 -0.000053555 2 1 -0.000000669 0.000000182 -0.000011567 3 1 0.000008632 0.000000054 -0.000004313 4 6 0.000225164 0.000000473 0.000044340 5 1 0.000028296 0.000000007 0.000011096 6 6 0.000228087 0.000000026 0.000046860 7 6 0.000097867 0.000000057 -0.000054759 8 1 0.000008855 -0.000000025 -0.000004098 9 1 0.000029248 0.000000054 0.000011911 10 1 -0.000001532 -0.000000171 -0.000012282 11 6 -0.000309672 -0.000001659 0.000011405 12 6 -0.000309139 0.000000868 0.000012217 13 1 0.000012518 0.000001192 0.000059062 14 1 -0.000064958 0.000000984 -0.000057824 15 1 -0.000064870 -0.000001104 -0.000057694 16 1 0.000012614 -0.000001206 0.000059201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309672 RMS 0.000085245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933779 Magnitude of analytic gradient = 0.0005905914 Magnitude of difference = 0.0000087743 Angle between gradients (degrees)= 0.8053 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868917734 at pt 91 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44910 # OF POINTS ALONG THE PATH = 62 # 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 0.831051 1.506263 0.633078 2 1 0 0.205243 1.117811 1.424905 3 1 0 0.857374 2.585638 0.602599 4 6 0 1.504353 0.735812 -0.225095 5 1 0 2.120452 1.187160 -1.009078 6 6 0 1.506778 -0.732485 -0.224398 7 6 0 0.833972 -1.504345 0.632900 8 1 0 0.863873 -2.583655 0.603460 9 1 0 2.126150 -1.182536 -1.006553 10 1 0 0.204987 -1.117209 1.422864 11 6 0 -2.230778 -0.666200 -0.423096 12 6 0 -2.232378 0.661190 -0.422527 13 1 0 -1.471577 -1.258596 -0.919699 14 1 0 -2.982242 -1.265665 0.073031 15 1 0 -2.985284 1.258412 0.074113 16 1 0 -1.474596 1.255842 -0.918606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081444 0.000000 3 H 1.080126 1.804433 0.000000 4 C 1.335436 2.134504 2.127325 0.000000 5 H 2.112122 3.097920 2.479639 1.094497 0.000000 6 C 2.490755 2.799605 3.480745 1.468299 2.162720 7 C 3.010609 2.810386 4.090162 2.490756 3.405191 8 H 4.090157 3.848300 5.169297 3.480744 4.289326 9 H 3.405188 3.859205 4.289323 2.162722 2.369704 10 H 2.810395 2.235020 3.848313 2.799608 3.859206 11 C 3.899986 3.540056 4.600346 3.994502 4.765661 12 C 3.348589 3.092492 3.781660 3.742687 4.423553 13 H 3.918884 3.735800 4.745475 3.649150 4.346537 14 H 4.747466 4.203401 5.464030 4.921821 5.764095 15 H 3.865008 3.467545 4.099615 4.529843 5.219858 16 H 2.790419 2.886686 3.085531 3.102503 3.596842 6 7 8 9 10 6 C 0.000000 7 C 1.335438 0.000000 8 H 2.127324 1.080126 0.000000 9 H 1.094502 2.112129 2.479641 0.000000 10 H 2.134513 1.081453 1.804444 3.097935 0.000000 11 C 3.743421 3.348179 3.782501 4.426041 3.089325 12 C 3.995357 3.899484 4.600918 4.768351 3.536795 13 H 3.103359 2.790432 3.087089 3.599578 2.884174 14 H 4.530347 3.864441 4.100128 5.221884 3.464464 15 H 4.922540 4.746766 5.464220 5.766526 4.200063 16 H 3.650200 3.918582 4.746247 4.349573 3.732941 11 12 13 14 15 11 C 0.000000 12 C 1.327391 0.000000 13 H 1.083483 2.124048 0.000000 14 H 1.081757 2.126180 1.807670 0.000000 15 H 2.126177 1.081754 3.100694 2.524079 0.000000 16 H 2.124050 1.083484 2.514441 3.100699 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997166 2.0441006 1.5306954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584720926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000001 0.000270 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(RPM6) = 0.715157045806E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000109973 -0.000016705 -0.000057051 2 1 0.000009170 0.000001847 -0.000018554 3 1 0.000008535 -0.000001031 -0.000003770 4 6 0.000193680 0.000014579 0.000052279 5 1 0.000016896 -0.000002408 0.000019602 6 6 0.000196550 -0.000016250 0.000056701 7 6 0.000108494 0.000018859 -0.000059459 8 1 0.000008671 0.000001213 -0.000003310 9 1 0.000016595 0.000003257 0.000022547 10 1 0.000009633 -0.000002415 -0.000021354 11 6 -0.000293067 -0.000245966 0.000009715 12 6 -0.000292133 0.000245203 0.000010544 13 1 -0.000292783 0.000161139 0.000249710 14 1 0.000246480 0.000169152 -0.000254255 15 1 0.000246321 -0.000167455 -0.000253716 16 1 -0.000293014 -0.000163020 0.000250374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293067 RMS 0.000148941 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573469840 at pt 121 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 0.830981 1.506265 0.633152 2 1 0 0.205576 1.117817 1.425273 3 1 0 0.857277 2.585641 0.602645 4 6 0 1.503892 0.735812 -0.225293 5 1 0 2.119623 1.187160 -1.009537 6 6 0 1.506309 -0.732486 -0.224601 7 6 0 0.833907 -1.504347 0.632976 8 1 0 0.863769 -2.583659 0.603501 9 1 0 2.125288 -1.182537 -1.007032 10 1 0 0.205350 -1.117215 1.423251 11 6 0 -2.230276 -0.666200 -0.422980 12 6 0 -2.231877 0.661191 -0.422412 13 1 0 -1.470324 -1.258591 -0.916884 14 1 0 -2.982517 -1.265650 0.070390 15 1 0 -2.985560 1.258402 0.071471 16 1 0 -1.473344 1.255834 -0.915790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081425 0.000000 3 H 1.080127 1.804422 0.000000 4 C 1.335416 2.134461 2.127313 0.000000 5 H 2.112073 3.097852 2.479596 1.094477 0.000000 6 C 2.490745 2.799574 3.480739 1.468300 2.162711 7 C 3.010613 2.810388 4.090167 2.490747 3.405162 8 H 4.090162 3.848305 5.169304 3.480739 4.289305 9 H 3.405157 3.859150 4.289298 2.162709 2.369706 10 H 2.810394 2.235033 3.848317 2.799575 3.859151 11 C 3.899527 3.540075 4.599931 3.993586 4.764517 12 C 3.348053 3.092511 3.781154 3.741710 4.422320 13 H 3.917019 3.733853 4.743924 3.647177 4.344883 14 H 4.747944 4.204826 5.464408 4.921498 5.763190 15 H 3.865605 3.469278 4.100135 4.529498 5.218865 16 H 2.787803 2.884163 3.083151 3.100184 3.594846 6 7 8 9 10 6 C 0.000000 7 C 1.335415 0.000000 8 H 2.127311 1.080127 0.000000 9 H 1.094477 2.112073 2.479595 0.000000 10 H 2.134462 1.081430 1.804429 3.097855 0.000000 11 C 3.742435 3.347649 3.781987 4.424778 3.089378 12 C 3.994433 3.899029 4.600497 4.767180 3.536845 13 H 3.101030 2.787820 3.084698 3.597546 2.881683 14 H 4.529993 3.865044 4.100642 5.220864 3.466231 15 H 4.922213 4.747252 5.464597 5.765599 4.201520 16 H 3.648217 3.916718 4.744686 4.347888 3.731016 11 12 13 14 15 11 C 0.000000 12 C 1.327392 0.000000 13 H 1.082773 2.123683 0.000000 14 H 1.081027 2.125801 1.805959 0.000000 15 H 2.125801 1.081027 3.099685 2.524055 0.000000 16 H 2.123682 1.082772 2.514427 3.099683 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998469 2.0449801 1.5311690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706899085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 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(RPM6) = 0.715144493462E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000104604 0.000000247 -0.000039759 2 1 0.000001800 0.000000169 -0.000008869 3 1 0.000008876 0.000000049 -0.000003315 4 6 0.000204670 0.000000411 0.000039347 5 1 0.000024527 0.000000012 0.000009141 6 6 0.000208381 0.000000037 0.000042590 7 6 0.000102473 0.000000152 -0.000041216 8 1 0.000009160 -0.000000013 -0.000003031 9 1 0.000025736 0.000000037 0.000010181 10 1 0.000000708 -0.000000144 -0.000009773 11 6 -0.000295929 -0.000001646 0.000001850 12 6 -0.000295105 0.000000827 0.000003115 13 1 0.000005744 0.000001068 0.000051434 14 1 -0.000055833 0.000000957 -0.000051775 15 1 -0.000055698 -0.000001054 -0.000051572 16 1 0.000005887 -0.000001111 0.000051650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295929 RMS 0.000079952 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 = 0.0005560181 Magnitude of analytic gradient = 0.0005539240 Magnitude of difference = 0.0000076804 Angle between gradients (degrees)= 0.7629 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854566572 at pt 105 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71009 # OF POINTS ALONG THE PATH = 63 # 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 0.837315 1.506278 0.631096 2 1 0 0.207235 1.117907 1.419583 3 1 0 0.863646 2.585670 0.600586 4 6 0 1.515815 0.735831 -0.222955 5 1 0 2.136419 1.187181 -1.003389 6 6 0 1.518496 -0.732478 -0.222035 7 6 0 0.840089 -1.504334 0.630820 8 1 0 0.870376 -2.583660 0.601680 9 1 0 2.143111 -1.182530 -1.000024 10 1 0 0.206079 -1.117278 1.416815 11 6 0 -2.247768 -0.666220 -0.423203 12 6 0 -2.249308 0.661160 -0.422542 13 1 0 -1.468524 -1.258532 -0.887803 14 1 0 -3.019530 -1.265698 0.040538 15 1 0 -3.022457 1.258377 0.041796 16 1 0 -1.471422 1.255743 -0.886524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080144 1.804428 0.000000 4 C 1.335423 2.134548 2.127310 0.000000 5 H 2.112117 3.097958 2.479609 1.094506 0.000000 6 C 2.490756 2.799685 3.480752 1.468311 2.162737 7 C 3.010613 2.810480 4.090183 2.490758 3.405196 8 H 4.090177 3.848417 5.169334 3.480752 4.289330 9 H 3.405193 3.859290 4.289325 2.162740 2.369722 10 H 2.810490 2.235187 3.848434 2.799690 3.859292 11 C 3.917784 3.550494 4.615607 4.021244 4.795081 12 C 3.369216 3.104294 3.800133 3.771148 4.455186 13 H 3.907444 3.712096 4.736265 3.650450 4.357807 14 H 4.786216 4.242092 5.497795 4.964363 5.804327 15 H 3.912361 3.514106 4.144364 4.575922 5.264170 16 H 2.774203 2.855698 3.071277 3.103903 3.610384 6 7 8 9 10 6 C 0.000000 7 C 1.335425 0.000000 8 H 2.127308 1.080144 0.000000 9 H 1.094512 2.112126 2.479612 0.000000 10 H 2.134558 1.081466 1.804442 3.097977 0.000000 11 C 3.772214 3.368718 3.801287 4.458600 3.100079 12 C 4.022284 3.917053 4.616309 4.798543 3.546125 13 H 3.105199 2.774226 3.073268 3.614177 2.852282 14 H 4.576783 3.911782 4.145271 5.267119 3.510089 15 H 4.965215 4.785268 5.498079 5.807453 4.237672 16 H 3.651599 3.906845 4.737065 4.361525 3.708181 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.083470 2.123984 0.000000 14 H 1.081687 2.126139 1.807620 0.000000 15 H 2.126133 1.081683 3.100596 2.524077 0.000000 16 H 2.123987 1.083474 2.514277 3.100605 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094979 2.0176643 1.5144868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998307286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 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(RPM6) = 0.714642484031E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 0.000109729 -0.000012272 -0.000040934 2 1 0.000008955 0.000001218 -0.000013262 3 1 0.000008545 -0.000000779 -0.000002908 4 6 0.000174255 0.000010570 0.000043229 5 1 0.000015274 -0.000001628 0.000014700 6 6 0.000178022 -0.000012781 0.000048962 7 6 0.000107786 0.000014943 -0.000043960 8 1 0.000008732 0.000000996 -0.000002310 9 1 0.000014980 0.000002658 0.000018412 10 1 0.000009443 -0.000001906 -0.000016763 11 6 -0.000275440 -0.000219322 0.000000889 12 6 -0.000273577 0.000218513 0.000002080 13 1 -0.000272068 0.000143155 0.000209897 14 1 0.000229352 0.000150953 -0.000214911 15 1 0.000228761 -0.000148803 -0.000214039 16 1 -0.000272752 -0.000145515 0.000210918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275440 RMS 0.000134095 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543128833 at pt 125 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 0.837241 1.506281 0.631152 2 1 0 0.207503 1.117915 1.419896 3 1 0 0.863550 2.585674 0.600615 4 6 0 1.515411 0.735831 -0.223135 5 1 0 2.135704 1.187180 -1.003796 6 6 0 1.518081 -0.732478 -0.222222 7 6 0 0.840021 -1.504337 0.630879 8 1 0 0.870271 -2.583664 0.601703 9 1 0 2.142355 -1.182531 -1.000456 10 1 0 0.206386 -1.117285 1.417153 11 6 0 -2.247315 -0.666220 -0.423086 12 6 0 -2.248855 0.661160 -0.422425 13 1 0 -1.467398 -1.258531 -0.885076 14 1 0 -3.019772 -1.265684 0.037992 15 1 0 -3.022700 1.258371 0.039250 16 1 0 -1.470297 1.255737 -0.883796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081441 0.000000 3 H 1.080145 1.804421 0.000000 4 C 1.335408 2.134517 2.127300 0.000000 5 H 2.112081 3.097909 2.479576 1.094492 0.000000 6 C 2.490750 2.799665 3.480748 1.468312 2.162731 7 C 3.010619 2.810487 4.090191 2.490751 3.405176 8 H 4.090184 3.848427 5.169342 3.480748 4.289314 9 H 3.405169 3.859250 4.289305 2.162729 2.369723 10 H 2.810494 2.235203 3.848442 2.799666 3.859252 11 C 3.917354 3.550472 4.615220 4.020426 4.794077 12 C 3.368715 3.104266 3.799662 3.770277 4.454105 13 H 3.905700 3.710214 4.734819 3.648670 4.356368 14 H 4.786666 4.243407 5.498153 4.964083 5.803516 15 H 3.912921 3.515696 4.144853 4.575624 5.263283 16 H 2.771744 2.853244 3.069047 3.101810 3.608648 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127298 1.080145 0.000000 9 H 1.094492 2.112081 2.479574 0.000000 10 H 2.134519 1.081448 1.804430 3.097913 0.000000 11 C 3.771331 3.368223 3.800806 4.457481 3.100094 12 C 4.021457 3.916630 4.615915 4.797504 3.546142 13 H 3.103094 2.771773 3.071024 3.612396 2.849870 14 H 4.576475 3.912349 4.145754 5.266198 3.511723 15 H 4.964931 4.785728 5.498437 5.806615 4.239027 16 H 3.649805 3.905101 4.735606 4.360047 3.706327 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.082838 2.123661 0.000000 14 H 1.081036 2.125800 1.806092 0.000000 15 H 2.125800 1.081036 3.099699 2.524056 0.000000 16 H 2.123659 1.082837 2.514270 3.099698 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096316 2.0184456 1.5149064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108411280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 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(RPM6) = 0.714632432382E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000106690 0.000000227 -0.000027120 2 1 0.000003899 0.000000154 -0.000006318 3 1 0.000008876 0.000000042 -0.000002406 4 6 0.000182558 0.000000352 0.000033596 5 1 0.000020726 0.000000013 0.000007153 6 6 0.000187397 0.000000050 0.000037867 7 6 0.000103897 0.000000279 -0.000028956 8 1 0.000009244 0.000000001 -0.000002026 9 1 0.000022302 0.000000020 0.000008514 10 1 0.000002472 -0.000000106 -0.000007490 11 6 -0.000277843 -0.000001582 -0.000006048 12 6 -0.000276610 0.000000702 -0.000004150 13 1 0.000000729 0.000000914 0.000044150 14 1 -0.000047737 0.000000880 -0.000045771 15 1 -0.000047538 -0.000000953 -0.000045466 16 1 0.000000939 -0.000000992 0.000044472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277843 RMS 0.000073951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138125 Magnitude of analytic gradient = 0.0005123481 Magnitude of difference = 0.0000064990 Angle between gradients (degrees)= 0.7071 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847836094 at pt 105 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97112 # OF POINTS ALONG THE PATH = 64 # 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 0.844315 1.506293 0.629656 2 1 0 0.210932 1.118009 1.415541 3 1 0 0.870509 2.585702 0.598986 4 6 0 1.527088 0.735849 -0.220965 5 1 0 2.151236 1.187199 -0.998580 6 6 0 1.530145 -0.732471 -0.219713 7 6 0 0.846869 -1.504312 0.629239 8 1 0 0.877577 -2.583652 0.600433 9 1 0 2.159398 -1.182532 -0.993965 10 1 0 0.208443 -1.117330 1.411699 11 6 0 -2.265357 -0.666247 -0.423772 12 6 0 -2.266796 0.661125 -0.422957 13 1 0 -1.468356 -1.258505 -0.857255 14 1 0 -3.055135 -1.265721 0.008446 15 1 0 -3.057872 1.258344 0.009995 16 1 0 -1.471055 1.255647 -0.855669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081459 0.000000 3 H 1.080162 1.804419 0.000000 4 C 1.335410 2.134587 2.127292 0.000000 5 H 2.112112 3.097991 2.479574 1.094515 0.000000 6 C 2.490754 2.799760 3.480755 1.468324 2.162757 7 C 3.010606 2.810560 4.090194 2.490756 3.405202 8 H 4.090185 3.848520 5.169359 3.480754 4.289332 9 H 3.405198 3.859368 4.289325 2.162760 2.369750 10 H 2.810573 2.235343 3.848542 2.799766 3.859371 11 C 3.936965 3.563516 4.631939 4.048412 4.824102 12 C 3.391358 3.118967 3.819823 3.799991 4.486324 13 H 3.899161 3.692347 4.729572 3.654449 4.370685 14 H 4.824487 4.281271 5.531083 5.005565 5.842707 15 H 3.958853 3.560945 4.188193 4.620411 5.306325 16 H 2.762237 2.829562 3.060717 3.108359 3.625755 6 7 8 9 10 6 C 0.000000 7 C 1.335412 0.000000 8 H 2.127289 1.080161 0.000000 9 H 1.094522 2.112124 2.479578 0.000000 10 H 2.134601 1.081474 1.804437 3.098015 0.000000 11 C 3.801560 3.390742 3.821449 4.491116 3.113217 12 C 4.049713 3.935878 4.632816 4.828697 3.557481 13 H 3.110334 2.762309 3.063376 3.631124 2.824843 14 H 4.621819 3.958275 4.189704 5.310660 3.555571 15 H 5.006596 4.823145 5.531483 5.846855 4.275209 16 H 3.655715 3.898088 4.730383 4.375389 3.686827 11 12 13 14 15 11 C 0.000000 12 C 1.327372 0.000000 13 H 1.083461 2.123934 0.000000 14 H 1.081634 2.126105 1.807583 0.000000 15 H 2.126096 1.081628 3.100518 2.524067 0.000000 16 H 2.123941 1.083467 2.514154 3.100532 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182246 1.9907164 1.4980947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321222337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 0.000219 -0.000001 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(RPM6) = 0.714181258732E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-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 0.000106436 -0.000008137 -0.000026843 2 1 0.000008513 0.000000678 -0.000008515 3 1 0.000008273 -0.000000554 -0.000002194 4 6 0.000153697 0.000006844 0.000033848 5 1 0.000013567 -0.000000925 0.000010100 6 6 0.000158851 -0.000009750 0.000041500 7 6 0.000103730 0.000011518 -0.000030795 8 1 0.000008538 0.000000811 -0.000001402 9 1 0.000013347 0.000002192 0.000014880 10 1 0.000008962 -0.000001514 -0.000012986 11 6 -0.000253812 -0.000197932 -0.000005720 12 6 -0.000250588 0.000197024 -0.000003991 13 1 -0.000253981 0.000128630 0.000177704 14 1 0.000215528 0.000136455 -0.000183074 15 1 0.000214287 -0.000133553 -0.000181733 16 1 -0.000255347 -0.000131787 0.000179223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255347 RMS 0.000121193 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579838819 at pt 143 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 0.844238 1.506297 0.629698 2 1 0 0.211146 1.118019 1.415809 3 1 0 0.870416 2.585707 0.599004 4 6 0 1.526730 0.735849 -0.221128 5 1 0 2.150618 1.187198 -0.998941 6 6 0 1.529773 -0.732471 -0.219886 7 6 0 0.846801 -1.504316 0.629287 8 1 0 0.877472 -2.583657 0.600443 9 1 0 2.158724 -1.182532 -0.994361 10 1 0 0.208710 -1.117339 1.412002 11 6 0 -2.264944 -0.666246 -0.423657 12 6 0 -2.266384 0.661125 -0.422843 13 1 0 -1.467355 -1.258508 -0.854621 14 1 0 -3.055331 -1.265706 0.005991 15 1 0 -3.058068 1.258341 0.007541 16 1 0 -1.470055 1.255640 -0.853033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081451 0.000000 3 H 1.080163 1.804416 0.000000 4 C 1.335400 2.134568 2.127284 0.000000 5 H 2.112089 3.097960 2.479551 1.094507 0.000000 6 C 2.490750 2.799748 3.480752 1.468324 2.162754 7 C 3.010614 2.810572 4.090203 2.490752 3.405189 8 H 4.090194 3.848535 5.169369 3.480752 4.289321 9 H 3.405180 3.859341 4.289309 2.162751 2.369749 10 H 2.810581 2.235362 3.848554 2.799749 3.859345 11 C 3.936561 3.563462 4.631578 4.047676 4.823214 12 C 3.390889 3.118902 3.819385 3.799209 4.485370 13 H 3.897539 3.690542 4.728233 3.652851 4.369443 14 H 4.824899 4.282476 5.531413 5.005306 5.841962 15 H 3.959363 3.562397 4.188642 4.620137 5.305514 16 H 2.759941 2.827194 3.058643 3.106478 3.624257 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127281 1.080162 0.000000 9 H 1.094507 2.112089 2.479548 0.000000 10 H 2.134570 1.081460 1.804428 3.097965 0.000000 11 C 3.800762 3.390281 3.820998 4.490110 3.113213 12 C 4.048964 3.935484 4.632446 4.827762 3.557482 13 H 3.108437 2.760021 3.061281 3.629565 2.822534 14 H 4.621530 3.958796 4.190144 5.309801 3.557083 15 H 5.006331 4.823572 5.531813 5.846075 4.276471 16 H 3.654098 3.896467 4.729025 4.374093 3.685060 11 12 13 14 15 11 C 0.000000 12 C 1.327372 0.000000 13 H 1.082891 2.123646 0.000000 14 H 1.081046 2.125797 1.806204 0.000000 15 H 2.125797 1.081046 3.099713 2.524049 0.000000 16 H 2.123643 1.082891 2.514151 3.099711 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183543 1.9914142 1.4984696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420914251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 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(RPM6) = 0.714172966588E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000105525 0.000000253 -0.000016364 2 1 0.000005566 0.000000146 -0.000004018 3 1 0.000008590 0.000000041 -0.000001667 4 6 0.000159457 0.000000296 0.000027293 5 1 0.000016994 0.000000010 0.000005204 6 6 0.000165976 0.000000064 0.000033091 7 6 0.000101698 0.000000411 -0.000018796 8 1 0.000009081 0.000000016 -0.000001145 9 1 0.000019123 0.000000006 0.000007046 10 1 0.000003633 -0.000000070 -0.000005598 11 6 -0.000255759 -0.000001553 -0.000011821 12 6 -0.000253930 0.000000554 -0.000009017 13 1 -0.000002587 0.000000776 0.000037893 14 1 -0.000040692 0.000000811 -0.000040459 15 1 -0.000040396 -0.000000853 -0.000040008 16 1 -0.000002279 -0.000000905 0.000038367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255759 RMS 0.000067309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673595 Magnitude of analytic gradient = 0.0004663279 Magnitude of difference = 0.0000055928 Angle between gradients (degrees)= 0.6746 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860088032 at pt 121 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23221 # OF POINTS ALONG THE PATH = 65 # 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 0.851990 1.506315 0.628759 2 1 0 0.216401 1.118126 1.412906 3 1 0 0.877845 2.585739 0.597746 4 6 0 1.538033 0.735867 -0.219204 5 1 0 2.164639 1.187211 -0.994857 6 6 0 1.541675 -0.732462 -0.217434 7 6 0 0.854196 -1.504276 0.628125 8 1 0 0.885431 -2.583629 0.599748 9 1 0 2.175087 -1.182543 -0.988291 10 1 0 0.211832 -1.117360 1.407392 11 6 0 -2.283383 -0.666284 -0.424771 12 6 0 -2.284653 0.661080 -0.423700 13 1 0 -1.470497 -1.258525 -0.827705 14 1 0 -3.089338 -1.265730 -0.023567 15 1 0 -3.091753 1.258319 -0.021532 16 1 0 -1.472863 1.255533 -0.825612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 H 1.080179 1.804406 0.000000 4 C 1.335398 2.134623 2.127271 0.000000 5 H 2.112109 3.098020 2.479537 1.094524 0.000000 6 C 2.490750 2.799828 3.480754 1.468335 2.162779 7 C 3.010592 2.810633 4.090196 2.490752 3.405207 8 H 4.090184 3.848613 5.169374 3.480752 4.289333 9 H 3.405201 3.859439 4.289324 2.162783 2.369786 10 H 2.810648 2.235498 3.848642 2.799836 3.859444 11 C 3.957357 3.579119 4.649146 4.075721 4.852354 12 C 3.414765 3.136444 3.840450 3.828882 4.516551 13 H 3.893529 3.676198 4.724932 3.660482 4.384493 14 H 4.862492 4.321358 5.564026 5.045516 5.879166 15 H 4.004683 3.608483 4.231225 4.663363 5.346221 16 H 2.753730 2.807749 3.053068 3.115009 3.642079 6 7 8 9 10 6 C 0.000000 7 C 1.335401 0.000000 8 H 2.127267 1.080178 0.000000 9 H 1.094533 2.112124 2.479541 0.000000 10 H 2.134641 1.081477 1.804431 3.098051 0.000000 11 C 3.831245 3.413974 3.842816 4.523497 3.128320 12 C 4.077412 3.955689 4.650271 4.858702 3.570460 13 H 3.118069 2.753912 3.056783 3.649910 2.801039 14 H 4.665645 4.004131 4.233694 5.352735 3.601025 15 H 5.046806 4.860504 5.564580 5.884899 4.312697 16 H 3.661891 3.891671 4.725714 4.390697 3.668123 11 12 13 14 15 11 C 0.000000 12 C 1.327365 0.000000 13 H 1.083461 2.123900 0.000000 14 H 1.081602 2.126082 1.807577 0.000000 15 H 2.126068 1.081594 3.100466 2.524052 0.000000 16 H 2.123911 1.083471 2.514060 3.100490 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259169 1.9635783 1.4816815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578054980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000002 0.000198 -0.000001 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(RPM6) = 0.713771426419E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 0.000100737 -0.000004436 -0.000014958 2 1 0.000008038 0.000000256 -0.000004370 3 1 0.000007734 -0.000000382 -0.000001658 4 6 0.000132363 0.000003521 0.000024324 5 1 0.000011675 -0.000000343 0.000005896 6 6 0.000139774 -0.000007340 0.000034915 7 6 0.000096743 0.000008816 -0.000020355 8 1 0.000008134 0.000000691 -0.000000578 9 1 0.000011693 0.000001921 0.000012223 10 1 0.000008296 -0.000001274 -0.000010224 11 6 -0.000229540 -0.000183490 -0.000010173 12 6 -0.000224147 0.000182395 -0.000007628 13 1 -0.000241725 0.000118470 0.000153274 14 1 0.000208375 0.000127005 -0.000159143 15 1 0.000206069 -0.000122795 -0.000157096 16 1 -0.000244218 -0.000123016 0.000155550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244218 RMS 0.000111063 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575111530 at pt 163 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 0.851908 1.506320 0.628793 2 1 0 0.216570 1.118138 1.413141 3 1 0 0.877755 2.585744 0.597761 4 6 0 1.537705 0.735867 -0.219356 5 1 0 2.164087 1.187209 -0.995185 6 6 0 1.541325 -0.732463 -0.217601 7 6 0 0.854128 -1.504281 0.628167 8 1 0 0.885322 -2.583635 0.599749 9 1 0 2.174450 -1.182542 -0.988676 10 1 0 0.212080 -1.117371 1.407682 11 6 0 -2.282991 -0.666284 -0.424657 12 6 0 -2.284263 0.661081 -0.423587 13 1 0 -1.469587 -1.258533 -0.825109 14 1 0 -3.089481 -1.265713 -0.025983 15 1 0 -3.091899 1.258321 -0.023947 16 1 0 -1.471956 1.255525 -0.823014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080179 1.804406 0.000000 4 C 1.335392 2.134614 2.127266 0.000000 5 H 2.112096 3.098004 2.479522 1.094520 0.000000 6 C 2.490748 2.799825 3.480752 1.468335 2.162778 7 C 3.010602 2.810648 4.090207 2.490751 3.405200 8 H 4.090195 3.848631 5.169386 3.480752 4.289327 9 H 3.405188 3.859423 4.289310 2.162774 2.369783 10 H 2.810659 2.235520 3.848657 2.799826 3.859429 11 C 3.956963 3.579032 4.648800 4.075033 4.851540 12 C 3.414308 3.136341 3.840031 3.828151 4.515679 13 H 3.891989 3.674432 4.723668 3.659012 4.383397 14 H 4.862864 4.322476 5.564328 5.045252 5.878449 15 H 4.005145 3.609826 4.231634 4.663086 5.345442 16 H 2.751542 2.805420 3.051102 3.113279 3.640758 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127262 1.080179 0.000000 9 H 1.094521 2.112096 2.479518 0.000000 10 H 2.134617 1.081466 1.804423 3.098011 0.000000 11 C 3.830489 3.413531 3.842376 4.522546 3.128310 12 C 4.076704 3.955310 4.649910 4.857818 3.570457 13 H 3.116314 2.751737 3.054786 3.648498 2.798801 14 H 4.665345 4.004607 4.234090 5.351885 3.602458 15 H 5.046532 4.860900 5.564882 5.884127 4.313902 16 H 3.660394 3.890132 4.724422 4.389521 3.666417 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.082934 2.123636 0.000000 14 H 1.081057 2.125794 1.806298 0.000000 15 H 2.125795 1.081057 3.099727 2.524036 0.000000 16 H 2.123633 1.082935 2.514060 3.099724 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260379 1.9642263 1.4820311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671089947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\IRC Diels-Alder Long.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 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(RPM6) = 0.713764195460E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 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 0.000101778 0.000000360 -0.000007443 2 1 0.000006908 0.000000152 -0.000001934 3 1 0.000008048 0.000000046 -0.000001120 4 6 0.000135852 0.000000253 0.000020524 5 1 0.000013329 -0.000000001 0.000003277 6 6 0.000145015 0.000000079 0.000028720 7 6 0.000096293 0.000000553 -0.000010842 8 1 0.000008727 0.000000032 -0.000000379 9 1 0.000016330 -0.000000003 0.000005876 10 1 0.000004174 -0.000000035 -0.000004161 11 6 -0.000230934 -0.000001640 -0.000015772 12 6 -0.000228173 0.000000414 -0.000011603 13 1 -0.000004630 0.000000681 0.000032742 14 1 -0.000034496 0.000000796 -0.000036001 15 1 -0.000034051 -0.000000795 -0.000035329 16 1 -0.000004170 -0.000000893 0.000033443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230934 RMS 0.000060235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004181144 Magnitude of analytic gradient = 0.0004173237 Magnitude of difference = 0.0000051404 Angle between gradients (degrees)= 0.6967 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867242873 at pt 140 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49335 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49335 2 -0.04144 -11.23221 3 -0.04140 -10.97112 4 -0.04135 -10.71009 5 -0.04129 -10.44910 6 -0.04123 -10.18810 7 -0.04116 -9.92703 8 -0.04109 -9.66589 9 -0.04102 -9.40468 10 -0.04094 -9.14346 11 -0.04086 -8.88226 12 -0.04078 -8.62111 13 -0.04069 -8.36000 14 -0.04060 -8.09890 15 -0.04049 -7.83779 16 -0.04037 -7.57663 17 -0.04024 -7.31544 18 -0.04008 -7.05421 19 -0.03989 -6.79296 20 -0.03967 -6.53169 21 -0.03941 -6.27041 22 -0.03910 -6.00912 23 -0.03874 -5.74784 24 -0.03832 -5.48655 25 -0.03782 -5.22526 26 -0.03725 -4.96397 27 -0.03657 -4.70269 28 -0.03578 -4.44140 29 -0.03487 -4.18011 30 -0.03382 -3.91882 31 -0.03261 -3.65752 32 -0.03123 -3.39622 33 -0.02966 -3.13492 34 -0.02788 -2.87361 35 -0.02590 -2.61231 36 -0.02369 -2.35101 37 -0.02125 -2.08971 38 -0.01858 -1.82842 39 -0.01570 -1.56715 40 -0.01264 -1.30589 41 -0.00946 -1.04467 42 -0.00628 -0.78347 43 -0.00332 -0.52230 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52254 48 -0.01248 0.78381 49 -0.02125 1.04506 50 -0.03113 1.30632 51 -0.04157 1.56757 52 -0.05220 1.82884 53 -0.06273 2.09011 54 -0.07289 2.35139 55 -0.08242 2.61267 56 -0.09108 2.87395 57 -0.09858 3.13522 58 -0.10460 3.39643 59 -0.10886 3.65737 60 -0.11120 3.91528 61 -0.11226 4.16562 62 -0.11300 4.42624 63 -0.11358 4.68751 64 -0.11401 4.94881 65 -0.11432 5.21013 66 -0.11452 5.47146 67 -0.11462 5.73280 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851908 1.506320 0.628793 2 1 0 0.216570 1.118138 1.413141 3 1 0 0.877755 2.585744 0.597761 4 6 0 1.537705 0.735867 -0.219356 5 1 0 2.164087 1.187209 -0.995185 6 6 0 1.541325 -0.732463 -0.217601 7 6 0 0.854128 -1.504281 0.628167 8 1 0 0.885322 -2.583635 0.599749 9 1 0 2.174450 -1.182542 -0.988676 10 1 0 0.212080 -1.117371 1.407682 11 6 0 -2.282991 -0.666284 -0.424657 12 6 0 -2.284263 0.661081 -0.423587 13 1 0 -1.469587 -1.258533 -0.825109 14 1 0 -3.089481 -1.265713 -0.025983 15 1 0 -3.091899 1.258321 -0.023947 16 1 0 -1.471956 1.255525 -0.823014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080179 1.804406 0.000000 4 C 1.335392 2.134614 2.127266 0.000000 5 H 2.112096 3.098004 2.479522 1.094520 0.000000 6 C 2.490748 2.799825 3.480752 1.468335 2.162778 7 C 3.010602 2.810648 4.090207 2.490751 3.405200 8 H 4.090195 3.848631 5.169386 3.480752 4.289327 9 H 3.405188 3.859423 4.289310 2.162774 2.369783 10 H 2.810659 2.235520 3.848657 2.799826 3.859429 11 C 3.956963 3.579032 4.648800 4.075033 4.851540 12 C 3.414308 3.136341 3.840031 3.828151 4.515679 13 H 3.891989 3.674432 4.723668 3.659012 4.383397 14 H 4.862864 4.322476 5.564328 5.045252 5.878449 15 H 4.005145 3.609826 4.231634 4.663086 5.345442 16 H 2.751542 2.805420 3.051102 3.113279 3.640758 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127262 1.080179 0.000000 9 H 1.094521 2.112096 2.479518 0.000000 10 H 2.134617 1.081466 1.804423 3.098011 0.000000 11 C 3.830489 3.413531 3.842376 4.522546 3.128310 12 C 4.076704 3.955310 4.649910 4.857818 3.570457 13 H 3.116314 2.751737 3.054786 3.648498 2.798801 14 H 4.665345 4.004607 4.234090 5.351885 3.602458 15 H 5.046532 4.860900 5.564882 5.884127 4.313902 16 H 3.660394 3.890132 4.724422 4.389521 3.666417 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.082934 2.123636 0.000000 14 H 1.081057 2.125794 1.806298 0.000000 15 H 2.125795 1.081057 3.099727 2.524036 0.000000 16 H 2.123633 1.082935 2.514060 3.099724 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260379 1.9642263 1.4820311 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324433 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845171 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852577 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114545 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114548 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845134 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288548 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 0.851811 0.000000 0.000000 0.000000 14 H 0.000000 0.859950 0.000000 0.000000 15 H 0.000000 0.000000 0.859955 0.000000 16 H 0.000000 0.000000 0.000000 0.851817 Mulliken charges: 1 1 C -0.324433 2 H 0.154829 3 H 0.147423 4 C -0.114545 5 H 0.137067 6 C -0.114548 7 C -0.324459 8 H 0.147425 9 H 0.137068 10 H 0.154866 11 C -0.288612 12 C -0.288548 13 H 0.148189 14 H 0.140050 15 H 0.140045 16 H 0.148183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022182 4 C 0.022522 6 C 0.022520 7 C -0.022168 11 C -0.000373 12 C -0.000319 APT charges: 1 1 C -0.324433 2 H 0.154829 3 H 0.147423 4 C -0.114545 5 H 0.137067 6 C -0.114548 7 C -0.324459 8 H 0.147425 9 H 0.137068 10 H 0.154866 11 C -0.288612 12 C -0.288548 13 H 0.148189 14 H 0.140050 15 H 0.140045 16 H 0.148183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022182 4 C 0.022522 6 C 0.022520 7 C -0.022168 11 C -0.000373 12 C -0.000319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329671089947D+02 E-N=-2.239823102961D+02 KE=-2.079569347882D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.025 52.733 -15.583 0.002 24.006 This type of calculation cannot be archived. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:43:41 2017.