Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10136. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=500,calcall,reverse) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=3,26=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=10,22=3,26=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=10,22=3,26=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 -1.57895 -1.06811 0. H -2.16521 -0.55092 -0.75907 C -0.69848 -0.36325 0.79481 H -0.38288 -0.73321 1.76535 H -0.58496 0.70718 0.68596 C 1.13774 -1.08239 0.03097 H 1.66518 -0.52611 0.7957 H 0.97393 -0.53025 -0.88659 C 1.13798 -2.46416 0.03112 H 1.66559 -3.02006 0.79601 H 0.97446 -3.01657 -0.88632 C -1.57876 -2.47922 -0.00003 H -2.16491 -2.99658 -0.75906 C -0.69803 -3.1838 0.79474 H -0.3826 -2.81386 1.76535 H -0.58419 -4.25419 0.68581 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 -1.578947 -1.068111 0.000000 2 1 0 -2.165212 -0.550920 -0.759071 3 6 0 -0.698484 -0.363252 0.794805 4 1 0 -0.382883 -0.733214 1.765353 5 1 0 -0.584960 0.707177 0.685955 6 6 0 1.137740 -1.082391 0.030973 7 1 0 1.665181 -0.526107 0.795697 8 1 0 0.973931 -0.530253 -0.886587 9 6 0 1.137981 -2.464155 0.031124 10 1 0 1.665590 -3.020057 0.796013 11 1 0 0.974462 -3.016566 -0.886324 12 6 0 -1.578757 -2.479220 -0.000025 13 1 0 -2.164908 -2.996581 -0.759061 14 6 0 -0.698029 -3.183798 0.794741 15 1 0 -0.382600 -2.813856 1.765349 16 1 0 -0.584185 -4.254190 0.685813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 C 1.379767 2.145004 0.000000 4 H 2.158517 3.095585 1.085559 0.000000 5 H 2.147136 2.483567 1.081922 1.811260 0.000000 6 C 2.716901 3.437459 2.114786 2.332872 2.568901 7 H 3.383972 4.133985 2.369269 2.275454 2.568300 8 H 2.755452 3.141800 2.377381 2.985787 2.536585 9 C 3.054768 3.898200 2.893027 2.883875 3.668062 10 H 3.869205 4.815596 3.556327 3.219552 4.355383 11 H 3.331958 3.994140 3.558794 3.753328 4.332450 12 C 1.411109 2.153699 2.425687 2.755941 3.407540 13 H 2.153722 2.445661 3.391065 3.830288 4.278099 14 C 2.425647 3.391018 2.820546 2.654575 3.894137 15 H 2.755962 3.830311 2.654656 2.080642 3.688321 16 H 3.407490 4.278030 3.894142 3.688252 4.961367 6 7 8 9 10 6 C 0.000000 7 H 1.082797 0.000000 8 H 1.083331 1.818770 0.000000 9 C 1.381764 2.149079 2.146877 0.000000 10 H 2.149061 2.493950 3.083611 1.082799 0.000000 11 H 2.146888 3.083614 2.486313 1.083332 1.818771 12 C 3.054742 3.869232 3.331768 2.716958 3.384076 13 H 3.898174 4.815610 3.993914 3.437578 4.134189 14 C 2.892974 3.556414 3.558597 2.114694 2.369284 15 H 2.884002 3.219849 3.753370 2.332808 2.275349 16 H 3.667990 4.355494 4.332190 2.568793 2.568407 11 12 13 14 15 11 H 0.000000 12 C 2.755575 0.000000 13 H 3.142012 1.089666 0.000000 14 C 2.377219 1.379770 2.145014 0.000000 15 H 2.985645 2.158545 3.095587 1.085556 0.000000 16 H 2.536278 2.147106 2.483531 1.081926 1.811242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991063 3.8661620 2.4556151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465541830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860181762 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-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=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268453 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280335 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856141 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153922 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862495 0.000000 0.000000 0.000000 14 C 0.000000 4.268429 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153888 2 H 0.137499 3 C -0.268453 4 H 0.149207 5 H 0.134662 6 C -0.280316 7 H 0.137450 8 H 0.143854 9 C -0.280335 10 H 0.137447 11 H 0.143859 12 C -0.153922 13 H 0.137505 14 C -0.268429 15 H 0.149206 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016389 3 C 0.015416 6 C 0.000987 9 C 0.000971 12 C -0.016417 14 C 0.015432 APT charges: 1 1 C -0.153888 2 H 0.137499 3 C -0.268453 4 H 0.149207 5 H 0.134662 6 C -0.280316 7 H 0.137450 8 H 0.143854 9 C -0.280335 10 H 0.137447 11 H 0.143859 12 C -0.153922 13 H 0.137505 14 C -0.268429 15 H 0.149206 16 H 0.134656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016389 3 C 0.015416 6 C 0.000987 9 C 0.000971 12 C -0.016417 14 C 0.015432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440465541830D+02 E-N=-2.461431523857D+02 KE=-2.102704359649D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.001 60.151 7.643 0.001 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003277 0.000002014 0.000000290 2 1 0.000000399 0.000002828 0.000000223 3 6 -0.000000113 -0.000008751 -0.000004216 4 1 0.000000619 0.000001526 -0.000001630 5 1 -0.000000620 -0.000001582 0.000000298 6 6 -0.000001481 -0.000007301 0.000000585 7 1 -0.000000604 -0.000002104 -0.000000098 8 1 -0.000000088 -0.000000164 0.000001090 9 6 -0.000001528 0.000008207 0.000000173 10 1 -0.000000089 0.000000803 -0.000000619 11 1 0.000001107 0.000001740 -0.000000649 12 6 0.000006709 0.000007491 0.000007617 13 1 0.000002346 -0.000001289 -0.000001819 14 6 -0.000004280 -0.000006907 -0.000000919 15 1 0.000000585 0.000003787 -0.000002466 16 1 0.000000316 -0.000000298 0.000002140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008751 RMS 0.000003308 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 -1.232077 0.711217 -0.278546 2 1 0 -1.814730 1.219914 -1.046550 3 6 0 -0.370527 1.415091 0.518538 4 1 0 -0.024325 1.036375 1.475566 5 1 0 -0.244917 2.483847 0.408611 6 6 0 1.499153 0.683794 -0.256314 7 1 0 2.000174 1.250048 0.519260 8 1 0 1.309140 1.245891 -1.163131 9 6 0 1.499394 -0.683366 -0.256163 10 1 0 2.000590 -1.249245 0.519575 11 1 0 1.309665 -1.245747 -1.162864 12 6 0 -1.231886 -0.711580 -0.278571 13 1 0 -1.814429 -1.220444 -1.046540 14 6 0 -0.370073 -1.415179 0.518473 15 1 0 -0.024037 -1.036469 1.475560 16 1 0 -0.244142 -2.483894 0.408469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089994 0.000000 3 C 1.368593 2.138532 0.000000 4 H 2.154368 3.098436 1.085903 0.000000 5 H 2.142168 2.485827 1.081712 1.811692 0.000000 6 C 2.731458 3.448727 2.151952 2.333390 2.593087 7 H 3.372578 4.123853 2.376440 2.249172 2.564164 8 H 2.743383 3.126153 2.382839 2.963908 2.533378 9 C 3.066969 3.902641 2.915526 2.877172 3.676382 10 H 3.864006 4.806887 3.566635 3.199728 4.357819 11 H 3.327488 3.981816 3.567943 3.734826 4.335450 12 C 1.422797 2.158742 2.429002 2.755095 3.414246 13 H 2.158765 2.440358 3.388269 3.828672 4.278155 14 C 2.428961 3.388222 2.830270 2.654371 3.902581 15 H 2.755114 3.828692 2.654448 2.072845 3.685077 16 H 3.414197 4.278086 3.902585 3.685012 4.967741 6 7 8 9 10 6 C 0.000000 7 H 1.083135 0.000000 8 H 1.083686 1.818787 0.000000 9 C 1.367160 2.142464 2.140285 0.000000 10 H 2.142447 2.499293 3.087929 1.083137 0.000000 11 H 2.140296 3.087934 2.491638 1.083686 1.818789 12 C 3.066942 3.864030 3.327304 2.731517 3.372688 13 H 3.902615 4.806897 3.981594 3.448851 4.124066 14 C 2.915473 3.566722 3.567750 2.151863 2.376463 15 H 2.877291 3.200016 3.734866 2.333321 2.249066 16 H 3.676310 4.357930 4.335194 2.592981 2.564279 11 12 13 14 15 11 H 0.000000 12 C 2.743499 0.000000 13 H 3.126361 1.089989 0.000000 14 C 2.382670 1.368595 2.138540 0.000000 15 H 2.963754 2.154397 3.098441 1.085899 0.000000 16 H 2.533063 2.142139 2.485792 1.081717 1.811675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833181 3.8275047 2.4373746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9253578023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.652148 3.351400 -0.530727 Rot= 1.000000 0.000000 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) = 0.111878147981 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.68D-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=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-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 0.000142801 0.002565957 0.000622503 2 1 0.000234273 -0.000160486 -0.000292882 3 6 -0.010084860 0.003796626 0.003819338 4 1 0.000497578 -0.000062149 -0.000621645 5 1 -0.000422989 0.000210626 0.000280620 6 6 0.010445149 -0.002414894 -0.004161352 7 1 -0.000455507 0.000018804 0.000058684 8 1 -0.000362147 0.000021550 0.000291313 9 6 0.010445977 0.002419076 -0.004161092 10 1 -0.000454638 -0.000020185 0.000058186 11 1 -0.000361321 -0.000020123 0.000289911 12 6 0.000153005 -0.002556200 0.000629576 13 1 0.000236051 0.000162146 -0.000294948 14 6 -0.010089164 -0.003815877 0.003822066 15 1 0.000497823 0.000067792 -0.000622758 16 1 -0.000422033 -0.000212662 0.000282478 ------------------------------------------------------------------- Cartesian Forces: Max 0.010445977 RMS 0.003364085 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 = 0.000023871 at pt 19 Maximum DWI gradient std dev = 0.034070331 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231519 0.715864 -0.277168 2 1 0 -1.810939 1.217355 -1.052559 3 6 0 -0.387681 1.421152 0.524263 4 1 0 -0.014092 1.034392 1.467305 5 1 0 -0.254312 2.488595 0.414319 6 6 0 1.516465 0.678761 -0.263186 7 1 0 1.993602 1.252109 0.521878 8 1 0 1.302455 1.247963 -1.159947 9 6 0 1.516709 -0.678327 -0.263041 10 1 0 1.994027 -1.251322 0.522172 11 1 0 1.302985 -1.247797 -1.159700 12 6 0 -1.231311 -0.716216 -0.277189 13 1 0 -1.810595 -1.217860 -1.052579 14 6 0 -0.387235 -1.421264 0.524206 15 1 0 -0.013802 -1.034430 1.467283 16 1 0 -0.253534 -2.488662 0.414217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 C 1.360803 2.133908 0.000000 4 H 2.150994 3.100298 1.085579 0.000000 5 H 2.139080 2.488145 1.081346 1.811407 0.000000 6 C 2.748270 3.461908 2.190203 2.337451 2.621100 7 H 3.365626 4.117595 2.387276 2.229813 2.567798 8 H 2.735590 3.115396 2.392303 2.946415 2.537914 9 C 3.081676 3.910267 2.941829 2.875909 3.691168 10 H 3.861724 4.801240 3.579756 3.185954 4.365048 11 H 3.325438 3.973031 3.580136 3.720784 4.343194 12 C 1.432080 2.162374 2.433593 2.754906 3.421041 13 H 2.162379 2.435215 3.387551 3.827516 4.279208 14 C 2.433585 3.387540 2.842416 2.656862 3.913661 15 H 2.754900 3.827510 2.656869 2.068821 3.684872 16 H 3.421032 4.279194 3.913662 3.684865 4.977257 6 7 8 9 10 6 C 0.000000 7 H 1.082919 0.000000 8 H 1.083499 1.818305 0.000000 9 C 1.357088 2.137780 2.135635 0.000000 10 H 2.137773 2.503431 3.090990 1.082920 0.000000 11 H 2.135635 3.090985 2.495760 1.083500 1.818308 12 C 3.081627 3.861718 3.325241 2.748317 3.365727 13 H 3.910197 4.801206 3.972769 3.461997 4.117780 14 C 2.941796 3.579848 3.579972 2.190141 2.387319 15 H 2.875980 3.186176 3.720778 2.337369 2.229720 16 H 3.691116 4.365155 4.342978 2.621021 2.567916 11 12 13 14 15 11 H 0.000000 12 C 2.735701 0.000000 13 H 3.115566 1.090160 0.000000 14 C 2.392169 1.360805 2.133912 0.000000 15 H 2.946268 2.150992 3.100293 1.085581 0.000000 16 H 2.537659 2.139078 2.488146 1.081348 1.811411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606015 3.7813500 2.4149949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313167908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000350 0.000001 -0.000118 Rot= 1.000000 0.000000 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) = 0.109544339456 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-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=8.56D-08 Max=9.86D-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 0.000034047 0.003473131 0.000853485 2 1 0.000276789 -0.000218715 -0.000430414 3 6 -0.015320241 0.005882271 0.005790481 4 1 0.000632746 -0.000051027 -0.000721791 5 1 -0.000833661 0.000402631 0.000505947 6 6 0.016021412 -0.003376724 -0.006362682 7 1 -0.000434730 0.000088110 0.000080133 8 1 -0.000378641 0.000084883 0.000285451 9 6 0.016023428 0.003382782 -0.006365141 10 1 -0.000434211 -0.000088423 0.000079582 11 1 -0.000379180 -0.000084808 0.000285194 12 6 0.000038376 -0.003472154 0.000852575 13 1 0.000277618 0.000219117 -0.000430833 14 6 -0.015322608 -0.005889252 0.005793530 15 1 0.000632799 0.000051213 -0.000722145 16 1 -0.000833943 -0.000403037 0.000506627 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023428 RMS 0.005111862 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 = 0.000017221 at pt 45 Maximum DWI gradient std dev = 0.020767487 at pt 25 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231503 0.719647 -0.276202 2 1 0 -1.807926 1.214783 -1.058154 3 6 0 -0.404641 1.427632 0.530497 4 1 0 -0.006252 1.033751 1.460043 5 1 0 -0.266599 2.494220 0.421404 6 6 0 1.534186 0.674936 -0.270205 7 1 0 1.989768 1.253916 0.523238 8 1 0 1.298453 1.249749 -1.157693 9 6 0 1.534432 -0.674495 -0.270062 10 1 0 1.990199 -1.253131 0.523527 11 1 0 1.298976 -1.249583 -1.157446 12 6 0 -1.231291 -0.719998 -0.276223 13 1 0 -1.807575 -1.215285 -1.058180 14 6 0 -0.404197 -1.427751 0.530443 15 1 0 -0.005960 -1.033786 1.460021 16 1 0 -0.265823 -2.494293 0.421308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090354 0.000000 3 C 1.354882 2.130334 0.000000 4 H 2.148127 3.101632 1.085317 0.000000 5 H 2.137009 2.490330 1.081003 1.810945 0.000000 6 C 2.766056 3.475918 2.228615 2.344239 2.651593 7 H 3.361716 4.113978 2.400714 2.215890 2.576804 8 H 2.731063 3.108169 2.404612 2.932823 2.547870 9 C 3.097428 3.919415 2.969821 2.878380 3.709797 10 H 3.861448 4.797715 3.594691 3.176902 4.375638 11 H 3.325324 3.966837 3.594293 3.710590 4.354292 12 C 1.439644 2.165017 2.438536 2.755172 3.427610 13 H 2.165020 2.430068 3.387791 3.826797 4.280679 14 C 2.438530 3.387784 2.855383 2.661110 3.925899 15 H 2.755168 3.826793 2.661116 2.067536 3.686934 16 H 3.427604 4.280670 3.925899 3.686928 4.988513 6 7 8 9 10 6 C 0.000000 7 H 1.082740 0.000000 8 H 1.083335 1.817543 0.000000 9 C 1.349430 2.134344 2.132203 0.000000 10 H 2.134339 2.507047 3.093448 1.082741 0.000000 11 H 2.132203 3.093445 2.499332 1.083336 1.817546 12 C 3.097375 3.861437 3.325130 2.766103 3.361819 13 H 3.919337 4.797672 3.966574 3.476003 4.114161 14 C 2.969791 3.594782 3.594138 2.228561 2.400766 15 H 2.878448 3.177117 3.710586 2.344159 2.215804 16 H 3.709748 4.375745 4.354084 2.651523 2.576930 11 12 13 14 15 11 H 0.000000 12 C 2.731165 0.000000 13 H 3.108326 1.090353 0.000000 14 C 2.404478 1.354883 2.130337 0.000000 15 H 2.932671 2.148125 3.101628 1.085318 0.000000 16 H 2.547620 2.137008 2.490331 1.081004 1.810948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352352 3.7317116 2.3908098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4977015417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.106581006847 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=5.27D-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=5.63D-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 -0.000421558 0.003232782 0.000644711 2 1 0.000229696 -0.000234268 -0.000448129 3 6 -0.017286018 0.006997701 0.006927041 4 1 0.000504558 0.000056068 -0.000663947 5 1 -0.001226443 0.000538723 0.000697935 6 6 0.018581004 -0.002841663 -0.007354737 7 1 -0.000205020 0.000099058 -0.000002033 8 1 -0.000178312 0.000094503 0.000199631 9 6 0.018583061 0.002848343 -0.007356619 10 1 -0.000204455 -0.000099227 -0.000002492 11 1 -0.000178813 -0.000094307 0.000199644 12 6 -0.000418264 -0.003232098 0.000643820 13 1 0.000230248 0.000234523 -0.000448584 14 6 -0.017287787 -0.007005088 0.006929408 15 1 0.000504732 -0.000055770 -0.000664030 16 1 -0.001226628 -0.000539280 0.000698380 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583061 RMS 0.005837419 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 = 0.000010752 at pt 45 Maximum DWI gradient std dev = 0.011157608 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231970 0.722642 -0.275586 2 1 0 -1.805820 1.212295 -1.063160 3 6 0 -0.421339 1.434370 0.537096 4 1 0 -0.001118 1.034631 1.454125 5 1 0 -0.282102 2.500668 0.429894 6 6 0 1.552179 0.672203 -0.277309 7 1 0 1.989102 1.255446 0.523204 8 1 0 1.297495 1.251249 -1.156545 9 6 0 1.552427 -0.671756 -0.277167 10 1 0 1.989540 -1.254663 0.523487 11 1 0 1.298013 -1.251081 -1.156298 12 6 0 -1.231755 -0.722992 -0.275608 13 1 0 -1.805464 -1.212795 -1.063191 14 6 0 -0.420896 -1.434495 0.537044 15 1 0 -0.000825 -1.034664 1.454103 16 1 0 -0.281328 -2.500747 0.429802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090567 0.000000 3 C 1.350604 2.127657 0.000000 4 H 2.145748 3.102457 1.085043 0.000000 5 H 2.135726 2.492154 1.080681 1.810322 0.000000 6 C 2.784606 3.490762 2.266920 2.354135 2.684773 7 H 3.361138 4.113374 2.417113 2.208246 2.591844 8 H 2.730148 3.104964 2.419988 2.923853 2.563779 9 C 3.114035 3.930045 2.999090 2.884897 3.732252 10 H 3.863467 4.796674 3.611567 3.173275 4.389946 11 H 3.327469 3.963669 3.610457 3.704934 4.369026 12 C 1.445634 2.166824 2.443660 2.756027 3.433884 13 H 2.166826 2.425090 3.388835 3.826679 4.282492 14 C 2.443655 3.388830 2.868865 2.667178 3.939068 15 H 2.756023 3.826675 2.667182 2.069295 3.691435 16 H 3.433880 4.282487 3.939068 3.691430 5.001415 6 7 8 9 10 6 C 0.000000 7 H 1.082541 0.000000 8 H 1.083149 1.816561 0.000000 9 C 1.343959 2.131991 2.129845 0.000000 10 H 2.131987 2.510109 3.095323 1.082542 0.000000 11 H 2.129845 3.095320 2.502329 1.083150 1.816563 12 C 3.113978 3.863449 3.327278 2.784654 3.361245 13 H 3.929961 4.796624 3.963405 3.490844 4.113558 14 C 2.999062 3.611658 3.610309 2.266874 2.417173 15 H 2.884961 3.173482 3.704930 2.354058 2.208166 16 H 3.732207 4.390053 4.368827 2.684711 2.591977 11 12 13 14 15 11 H 0.000000 12 C 2.730242 0.000000 13 H 3.105110 1.090567 0.000000 14 C 2.419855 1.350605 2.127659 0.000000 15 H 2.923698 2.145746 3.102454 1.085044 0.000000 16 H 2.563533 2.135726 2.492156 1.080682 1.810324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078852 3.6792030 2.3651560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2274276446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.103398531874 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=9.20D-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=4.02D-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 -0.000808731 0.002654855 0.000422457 2 1 0.000155070 -0.000227572 -0.000407837 3 6 -0.017517534 0.007282311 0.007297073 4 1 0.000293655 0.000180824 -0.000528445 5 1 -0.001538613 0.000615351 0.000828330 6 6 0.019258488 -0.002085314 -0.007593946 7 1 0.000077676 0.000093502 -0.000105317 8 1 0.000078157 0.000087390 0.000088055 9 6 0.019260433 0.002092127 -0.007595323 10 1 0.000078225 -0.000093527 -0.000105686 11 1 0.000077726 -0.000087181 0.000088122 12 6 -0.000806341 -0.002654603 0.000421585 13 1 0.000155478 0.000227755 -0.000408198 14 6 -0.017518742 -0.007289269 0.007298994 15 1 0.000293797 -0.000180681 -0.000528497 16 1 -0.001538745 -0.000615968 0.000828633 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260433 RMS 0.005979813 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658270 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232788 0.725002 -0.275190 2 1 0 -1.804541 1.209903 -1.067538 3 6 0 -0.437761 1.441144 0.543860 4 1 0 0.001499 1.036945 1.449609 5 1 0 -0.300607 2.507712 0.439540 6 6 0 1.570288 0.670260 -0.284428 7 1 0 1.991433 1.256742 0.521882 8 1 0 1.299410 1.252499 -1.156457 9 6 0 1.570537 -0.669806 -0.284287 10 1 0 1.991876 -1.255958 0.522162 11 1 0 1.299924 -1.252329 -1.156210 12 6 0 -1.232571 -0.725352 -0.275213 13 1 0 -1.804182 -1.210402 -1.067573 14 6 0 -0.437320 -1.441276 0.543809 15 1 0 0.001794 -1.036977 1.449586 16 1 0 -0.299835 -2.507798 0.439451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090801 0.000000 3 C 1.347504 2.125597 0.000000 4 H 2.143759 3.102857 1.084762 0.000000 5 H 2.134913 2.493473 1.080399 1.809603 0.000000 6 C 2.803625 3.506273 2.304905 2.366947 2.720407 7 H 3.363579 4.115564 2.436282 2.206541 2.612500 8 H 2.732565 3.105517 2.438120 2.919352 2.585116 9 C 3.131167 3.941820 3.029059 2.895043 3.757889 10 H 3.867613 4.797958 3.630147 3.174769 4.407666 11 H 3.331766 3.963351 3.628303 3.703643 4.387030 12 C 1.450355 2.167982 2.448736 2.757468 3.439787 13 H 2.167983 2.420305 3.390356 3.827173 4.284448 14 C 2.448733 3.390352 2.882421 2.674812 3.952730 15 H 2.757464 3.827170 2.674814 2.073922 3.698169 16 H 3.439784 4.284445 3.952730 3.698166 5.015511 6 7 8 9 10 6 C 0.000000 7 H 1.082340 0.000000 8 H 1.082965 1.815416 0.000000 9 C 1.340066 2.130410 2.128249 0.000000 10 H 2.130408 2.512699 3.096712 1.082340 0.000000 11 H 2.128250 3.096710 2.504827 1.082966 1.815418 12 C 3.131108 3.867590 3.331579 2.803673 3.363689 13 H 3.941732 4.797901 3.963087 3.506353 4.115749 14 C 3.029034 3.630237 3.628162 2.304864 2.436351 15 H 2.895105 3.174971 3.703642 2.366872 2.206467 16 H 3.757847 4.407773 4.386838 2.720350 2.612639 11 12 13 14 15 11 H 0.000000 12 C 2.732653 0.000000 13 H 3.105654 1.090801 0.000000 14 C 2.437988 1.347505 2.125598 0.000000 15 H 2.919194 2.143757 3.102855 1.084763 0.000000 16 H 2.584873 2.134914 2.493475 1.080399 1.809604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797357 3.6249089 2.3386265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9304844728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 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) = 0.100218397002 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=2.40D-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=7.83D-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=2.72D-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=3.23D-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 -0.001064574 0.002057977 0.000275790 2 1 0.000082428 -0.000211380 -0.000345600 3 6 -0.016866054 0.007038357 0.007167531 4 1 0.000087673 0.000288919 -0.000377931 5 1 -0.001750832 0.000638632 0.000895989 6 6 0.018868990 -0.001444339 -0.007404221 7 1 0.000331041 0.000081943 -0.000196677 8 1 0.000309751 0.000074425 -0.000014618 9 6 0.018870703 0.001450936 -0.007405225 10 1 0.000331547 -0.000081856 -0.000196966 11 1 0.000309409 -0.000074191 -0.000014532 12 6 -0.001062841 -0.002057976 0.000275040 13 1 0.000082733 0.000211510 -0.000345891 14 6 -0.016866841 -0.007044783 0.007169062 15 1 0.000087791 -0.000288885 -0.000377954 16 1 -0.001750922 -0.000639287 0.000896204 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870703 RMS 0.005805253 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= -0.0001500040 Current lowest Hessian eigenvalue = 0.0000209749 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492041 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233863 0.726862 -0.274912 2 1 0 -1.803978 1.207604 -1.071311 3 6 0 -0.453921 1.447802 0.550649 4 1 0 0.001928 1.040525 1.446421 5 1 0 -0.321751 2.515120 0.450057 6 6 0 1.588420 0.668865 -0.291517 7 1 0 1.996436 1.257844 0.519448 8 1 0 1.303857 1.253539 -1.157320 9 6 0 1.588671 -0.668405 -0.291377 10 1 0 1.996885 -1.257058 0.519724 11 1 0 1.304367 -1.253367 -1.157072 12 6 0 -1.233645 -0.727212 -0.274936 13 1 0 -1.803616 -1.208101 -1.071348 14 6 0 -0.453480 -1.447941 0.550600 15 1 0 0.002224 -1.040556 1.446398 16 1 0 -0.320979 -2.515214 0.449971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091052 0.000000 3 C 1.345220 2.123936 0.000000 4 H 2.142090 3.102932 1.084472 0.000000 5 H 2.134337 2.494225 1.080164 1.808850 0.000000 6 C 2.822928 3.522313 2.342465 2.382334 2.758141 7 H 3.368647 4.120217 2.457907 2.210106 2.638096 8 H 2.737892 3.109364 2.458593 2.918880 2.611101 9 C 3.148609 3.954463 3.059334 2.908288 3.786062 10 H 3.873644 4.801304 3.650161 3.180803 4.428346 11 H 3.337982 3.965545 3.647493 3.706274 4.407790 12 C 1.454074 2.168642 2.453619 2.759457 3.445269 13 H 2.168643 2.415705 3.392105 3.828246 4.286371 14 C 2.453617 3.392103 2.895743 2.683720 3.966523 15 H 2.759454 3.828243 2.683722 2.081081 3.706816 16 H 3.445267 4.286369 3.966523 3.706813 5.030333 6 7 8 9 10 6 C 0.000000 7 H 1.082144 0.000000 8 H 1.082791 1.814176 0.000000 9 C 1.337270 2.129353 2.127169 0.000000 10 H 2.129351 2.514902 3.097719 1.082144 0.000000 11 H 2.127169 3.097718 2.506906 1.082791 1.814178 12 C 3.148548 3.873618 3.337797 2.822976 3.368760 13 H 3.954371 4.801241 3.965281 3.522391 4.120403 14 C 3.059311 3.650250 3.647358 2.342431 2.457982 15 H 2.908348 3.181000 3.706274 2.382262 2.210039 16 H 3.786022 4.428454 4.407604 2.758090 2.638241 11 12 13 14 15 11 H 0.000000 12 C 2.737975 0.000000 13 H 3.109494 1.091052 0.000000 14 C 2.458461 1.345220 2.123937 0.000000 15 H 2.918719 2.142089 3.102930 1.084473 0.000000 16 H 2.610861 2.134338 2.494227 1.080164 1.808851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516543 3.5696540 2.3116592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6154462961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000435 0.000000 0.000005 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) = 0.971580978305E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-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=6.87D-06 Max=6.88D-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= 30 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 -0.001210380 0.001550208 0.000205094 2 1 0.000023212 -0.000192076 -0.000281285 3 6 -0.015789708 0.006501417 0.006751350 4 1 -0.000077877 0.000366720 -0.000242612 5 1 -0.001863891 0.000620678 0.000909723 6 6 0.017908475 -0.000982173 -0.006984209 7 1 0.000524412 0.000069399 -0.000262807 8 1 0.000484427 0.000060753 -0.000095080 9 6 0.017909905 0.000988372 -0.006984934 10 1 0.000524862 -0.000069232 -0.000263030 11 1 0.000484168 -0.000060502 -0.000094991 12 6 -0.001209128 -0.001550365 0.000204484 13 1 0.000023444 0.000192164 -0.000281518 14 6 -0.015790187 -0.006507252 0.006752553 15 1 -0.000077782 -0.000366763 -0.000242613 16 1 -0.001863952 -0.000621348 0.000909876 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909905 RMS 0.005466644 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118669 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 = 1.56717 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235140 0.728331 -0.274683 2 1 0 -1.804011 1.205385 -1.074543 3 6 0 -0.469843 1.454248 0.557382 4 1 0 0.000532 1.045163 1.444418 5 1 0 -0.345091 2.522673 0.461161 6 6 0 1.606533 0.667845 -0.298550 7 1 0 2.003736 1.258788 0.516099 8 1 0 1.310429 1.254407 -1.158992 9 6 0 1.606785 -0.667379 -0.298410 10 1 0 2.004191 -1.257999 0.516373 11 1 0 1.310936 -1.254231 -1.158743 12 6 0 -1.234921 -0.728681 -0.274708 13 1 0 -1.803646 -1.205881 -1.074584 14 6 0 -0.469402 -1.454392 0.557334 15 1 0 0.000829 -1.045195 1.444396 16 1 0 -0.344319 -2.522775 0.461076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091316 0.000000 3 C 1.343492 2.122527 0.000000 4 H 2.140696 3.102775 1.084175 0.000000 5 H 2.133851 2.494411 1.079979 1.808117 0.000000 6 C 2.842417 3.538775 2.379577 2.399905 2.797568 7 H 3.375951 4.126977 2.481633 2.218161 2.667848 8 H 2.745665 3.115970 2.480976 2.921876 2.640860 9 C 3.166245 3.967765 3.089671 2.924090 3.816176 10 H 3.881307 4.806421 3.671350 3.190686 4.451478 11 H 3.345836 3.969849 3.667713 3.712253 4.430747 12 C 1.457012 2.168920 2.458231 2.761931 3.450305 13 H 2.168921 2.411266 3.393911 3.829834 4.288125 14 C 2.458229 3.393909 2.908640 2.693610 3.980170 15 H 2.761928 3.829832 2.693611 2.090358 3.717001 16 H 3.450304 4.288124 3.980169 3.716998 5.045449 6 7 8 9 10 6 C 0.000000 7 H 1.081960 0.000000 8 H 1.082633 1.812905 0.000000 9 C 1.335224 2.128641 2.126426 0.000000 10 H 2.128640 2.516787 3.098441 1.081959 0.000000 11 H 2.126426 3.098441 2.508638 1.082633 1.812907 12 C 3.166183 3.881277 3.345654 2.842466 3.376067 13 H 3.967670 4.806353 3.969585 3.538852 4.127164 14 C 3.089650 3.671438 3.667583 2.379547 2.481715 15 H 2.924150 3.190879 3.712256 2.399836 2.218100 16 H 3.816139 4.451585 4.430566 2.797521 2.667998 11 12 13 14 15 11 H 0.000000 12 C 2.745744 0.000000 13 H 3.116094 1.091316 0.000000 14 C 2.480845 1.343492 2.122527 0.000000 15 H 2.921713 2.140695 3.102774 1.084176 0.000000 16 H 2.640622 2.133852 2.494413 1.079979 1.808118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242192 3.5140124 2.2845495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2889717949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.942796893493E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=6.18D-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= 30 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 -0.001285810 0.001148946 0.000185570 2 1 -0.000020225 -0.000172503 -0.000224102 3 6 -0.014529321 0.005831124 0.006195206 4 1 -0.000196799 0.000412655 -0.000133391 5 1 -0.001890072 0.000574392 0.000882452 6 6 0.016667882 -0.000666829 -0.006451849 7 1 0.000654917 0.000057547 -0.000302643 8 1 0.000598330 0.000048251 -0.000151136 9 6 0.016669030 0.000672548 -0.006452367 10 1 0.000655307 -0.000057328 -0.000302813 11 1 0.000598136 -0.000047993 -0.000151052 12 6 -0.001284905 -0.001149201 0.000185094 13 1 -0.000020049 0.000172559 -0.000224287 14 6 -0.014529588 -0.005836366 0.006196136 15 1 -0.000196720 -0.000412748 -0.000133376 16 1 -0.001890112 -0.000575053 0.000882558 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669030 RMS 0.005051165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252365 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236597 0.729494 -0.274456 2 1 0 -1.804527 1.203234 -1.077320 3 6 0 -0.485557 1.460428 0.564015 4 1 0 -0.002362 1.050646 1.443438 5 1 0 -0.370164 2.530187 0.472597 6 6 0 1.624621 0.667082 -0.305515 7 1 0 2.012981 1.259598 0.512023 8 1 0 1.318736 1.255130 -1.161333 9 6 0 1.624874 -0.666610 -0.305376 10 1 0 2.013440 -1.258807 0.512294 11 1 0 1.319241 -1.254952 -1.161083 12 6 0 -1.236377 -0.729845 -0.274481 13 1 0 -1.804160 -1.203729 -1.077363 14 6 0 -0.485116 -1.460577 0.563968 15 1 0 -0.002064 -1.050679 1.443415 16 1 0 -0.369393 -2.530298 0.472513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 C 1.342147 2.121276 0.000000 4 H 2.139541 3.102467 1.083874 0.000000 5 H 2.133375 2.494082 1.079841 1.807443 0.000000 6 C 2.862067 3.555587 2.416263 2.419303 2.838271 7 H 3.385161 4.135524 2.507136 2.229978 2.700987 8 H 2.755462 3.124824 2.504884 2.927788 2.673552 9 C 3.184035 3.981583 3.119944 2.941975 3.847717 10 H 3.890380 4.813044 3.693494 3.203757 4.476563 11 H 3.355062 3.975880 3.688705 3.721014 4.455365 12 C 1.459339 2.168902 2.462539 2.764812 3.454889 13 H 2.168903 2.406963 3.395669 3.831856 4.289621 14 C 2.462537 3.395668 2.921005 2.704212 3.993465 15 H 2.764810 3.831854 2.704213 2.101326 3.728349 16 H 3.454888 4.289621 3.993464 3.728346 5.060484 6 7 8 9 10 6 C 0.000000 7 H 1.081789 0.000000 8 H 1.082493 1.811661 0.000000 9 C 1.333692 2.128155 2.125904 0.000000 10 H 2.128154 2.518405 3.098955 1.081788 0.000000 11 H 2.125904 3.098955 2.510082 1.082493 1.811662 12 C 3.183971 3.890347 3.354882 2.862116 3.385281 13 H 3.981485 4.812972 3.975616 3.555662 4.135712 14 C 3.119924 3.693582 3.688579 2.416237 2.507223 15 H 2.942034 3.203948 3.721019 2.419237 2.229924 16 H 3.847682 4.476670 4.455188 2.838229 2.701141 11 12 13 14 15 11 H 0.000000 12 C 2.755537 0.000000 13 H 3.124943 1.091588 0.000000 14 C 2.504753 1.342147 2.121276 0.000000 15 H 2.927625 2.139540 3.102466 1.083875 0.000000 16 H 2.673318 2.133376 2.494084 1.079841 1.807443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977823 3.4583459 2.2574769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9558105257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000445 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) = 0.916143781580E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.74D-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=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-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 -0.001322397 0.000842977 0.000194637 2 1 -0.000049391 -0.000153718 -0.000177053 3 6 -0.013212940 0.005123114 0.005587829 4 1 -0.000275486 0.000430589 -0.000050732 5 1 -0.001846240 0.000511142 0.000827029 6 6 0.015314011 -0.000454604 -0.005875572 7 1 0.000731509 0.000046788 -0.000320499 8 1 0.000660040 0.000037475 -0.000185585 9 6 0.015314910 0.000459814 -0.005875930 10 1 0.000731841 -0.000046537 -0.000320629 11 1 0.000659894 -0.000037220 -0.000185506 12 6 -0.001321750 -0.000843294 0.000194277 13 1 -0.000049256 0.000153750 -0.000177197 14 6 -0.013213061 -0.005127789 0.005588537 15 1 -0.000275417 -0.000430710 -0.000050706 16 1 -0.001846266 -0.000511777 0.000827100 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314910 RMS 0.004608106 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238233 0.730417 -0.274200 2 1 0 -1.805427 1.201141 -1.079729 3 6 0 -0.501093 1.466312 0.570527 4 1 0 -0.006501 1.056770 1.443330 5 1 0 -0.396516 2.537506 0.484154 6 6 0 1.642699 0.666500 -0.312410 7 1 0 2.023878 1.260292 0.507373 8 1 0 1.328447 1.255734 -1.164217 9 6 0 1.642953 -0.666021 -0.312272 10 1 0 2.024341 -1.259497 0.507643 11 1 0 1.328950 -1.255552 -1.163966 12 6 0 -1.238012 -0.730768 -0.274225 13 1 0 -1.805059 -1.201636 -1.079773 14 6 0 -0.500653 -1.466467 0.570480 15 1 0 -0.006202 -1.056805 1.443308 16 1 0 -0.395745 -2.537626 0.484071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091864 0.000000 3 C 1.341073 2.120128 0.000000 4 H 2.138592 3.102064 1.083574 0.000000 5 H 2.132876 2.493318 1.079747 1.806851 0.000000 6 C 2.881894 3.572701 2.452574 2.440244 2.879857 7 H 3.396025 4.145596 2.534149 2.244966 2.736809 8 H 2.766936 3.135488 2.529999 2.936149 2.708425 9 C 3.201987 3.995824 3.150097 2.961560 3.880247 10 H 3.900696 4.820956 3.716424 3.219459 4.503147 11 H 3.365440 3.983310 3.710265 3.732057 4.481163 12 C 1.461186 2.168656 2.466539 2.768015 3.459028 13 H 2.168657 2.402777 3.397317 3.834222 4.290810 14 C 2.466538 3.397316 2.932779 2.715286 4.006258 15 H 2.768013 3.834220 2.715287 2.113575 3.740507 16 H 3.459027 4.290810 4.006257 3.740504 5.075133 6 7 8 9 10 6 C 0.000000 7 H 1.081634 0.000000 8 H 1.082371 1.810485 0.000000 9 C 1.332521 2.127817 2.125528 0.000000 10 H 2.127816 2.519789 3.099318 1.081633 0.000000 11 H 2.125528 3.099318 2.511286 1.082371 1.810486 12 C 3.201923 3.900659 3.365262 2.881943 3.396148 13 H 3.995724 4.820879 3.983046 3.572776 4.145786 14 C 3.150079 3.716511 3.710143 2.452552 2.534242 15 H 2.961620 3.219648 3.732065 2.440180 2.244918 16 H 3.880214 4.503255 4.480991 2.879819 2.736967 11 12 13 14 15 11 H 0.000000 12 C 2.767008 0.000000 13 H 3.135603 1.091864 0.000000 14 C 2.529869 1.341073 2.120129 0.000000 15 H 2.935985 2.138592 3.102064 1.083574 0.000000 16 H 2.708194 2.132876 2.493319 1.079747 1.806851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725473 3.4028626 2.2305413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6191916780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.891753740939E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=5.26D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-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=3.29D-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 -0.001340260 0.000614521 0.000216977 2 1 -0.000067054 -0.000136000 -0.000140061 3 6 -0.011908915 0.004429630 0.004978704 4 1 -0.000323760 0.000426098 0.000009374 5 1 -0.001749787 0.000439933 0.000754302 6 6 0.013941124 -0.000311211 -0.005294463 7 1 0.000766292 0.000037211 -0.000321970 8 1 0.000681643 0.000028506 -0.000202845 9 6 0.013941815 0.000315918 -0.005294700 10 1 0.000766570 -0.000036946 -0.000322066 11 1 0.000681530 -0.000028260 -0.000202774 12 6 -0.001339796 -0.000614878 0.000216710 13 1 -0.000066952 0.000136013 -0.000140173 14 6 -0.011908943 -0.004433777 0.004979235 15 1 -0.000323701 -0.000426235 0.000009404 16 1 -0.001749805 -0.000440525 0.000754347 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941815 RMS 0.004164940 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442508 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240067 0.731151 -0.273893 2 1 0 -1.806631 1.199103 -1.081852 3 6 0 -0.516479 1.471885 0.576911 4 1 0 -0.011713 1.063344 1.443974 5 1 0 -0.423717 2.544509 0.495656 6 6 0 1.660794 0.666046 -0.319236 7 1 0 2.036199 1.260881 0.502271 8 1 0 1.339294 1.256237 -1.167534 9 6 0 1.661049 -0.665561 -0.319098 10 1 0 2.036666 -1.260081 0.502540 11 1 0 1.339795 -1.256051 -1.167282 12 6 0 -1.239845 -0.731503 -0.273918 13 1 0 -1.806261 -1.199598 -1.081899 14 6 0 -0.516039 -1.472045 0.576866 15 1 0 -0.011414 -1.063381 1.443953 16 1 0 -0.422946 -2.544638 0.495574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092142 0.000000 3 C 1.340198 2.119056 0.000000 4 H 2.137819 3.101606 1.083278 0.000000 5 H 2.132346 2.492208 1.079690 1.806351 0.000000 6 C 2.901946 3.590093 2.488569 2.462527 2.921962 7 H 3.408366 4.156994 2.562471 2.262691 2.774695 8 H 2.779822 3.147610 2.556068 2.946592 2.744823 9 C 3.220143 4.010433 3.180116 2.982561 3.913391 10 H 3.912139 4.829991 3.740016 3.237354 4.530832 11 H 3.376804 3.991876 3.732238 3.744974 4.507726 12 C 1.462654 2.168235 2.470240 2.771450 3.462739 13 H 2.168235 2.398701 3.398825 3.836840 4.291672 14 C 2.470239 3.398824 2.943930 2.726613 4.018435 15 H 2.771448 3.836839 2.726614 2.126725 3.753150 16 H 3.462739 4.291672 4.018435 3.753147 5.089147 6 7 8 9 10 6 C 0.000000 7 H 1.081495 0.000000 8 H 1.082265 1.809405 0.000000 9 C 1.331607 2.127572 2.125248 0.000000 10 H 2.127571 2.520962 3.099570 1.081494 0.000000 11 H 2.125248 3.099570 2.512289 1.082266 1.809406 12 C 3.220078 3.912100 3.376628 2.901996 3.408491 13 H 4.010331 4.829912 3.991613 3.590167 4.157186 14 C 3.180099 3.740102 3.732119 2.488549 2.562568 15 H 2.982622 3.237541 3.744984 2.462466 2.262649 16 H 3.913359 4.530939 4.507557 2.921927 2.774857 11 12 13 14 15 11 H 0.000000 12 C 2.779891 0.000000 13 H 3.147721 1.092141 0.000000 14 C 2.555939 1.340198 2.119056 0.000000 15 H 2.946427 2.137818 3.101605 1.083278 0.000000 16 H 2.744595 2.132346 2.492210 1.079690 1.806351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486310 3.3476671 2.2037914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2812434935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.869648599023E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-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 -0.001350704 0.000446339 0.000243169 2 1 -0.000076040 -0.000119320 -0.000111761 3 6 -0.010653394 0.003776392 0.004393854 4 1 -0.000350680 0.000404806 0.000051992 5 1 -0.001616591 0.000367466 0.000672616 6 6 0.012601741 -0.000213328 -0.004730431 7 1 0.000770513 0.000028871 -0.000312194 8 1 0.000674587 0.000021240 -0.000207255 9 6 0.012602265 0.000217553 -0.004730572 10 1 0.000770742 -0.000028603 -0.000312265 11 1 0.000674499 -0.000021007 -0.000207191 12 6 -0.001350375 -0.000446722 0.000242973 13 1 -0.000075963 0.000119322 -0.000111847 14 6 -0.010653367 -0.003780053 0.004394246 15 1 -0.000350627 -0.000404948 0.000052023 16 1 -0.001616606 -0.000368007 0.000672643 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602265 RMS 0.003736687 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327024 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242128 0.731736 -0.273520 2 1 0 -1.808072 1.197122 -1.083766 3 6 0 -0.531733 1.477131 0.583167 4 1 0 -0.017902 1.070191 1.445286 5 1 0 -0.451359 2.551097 0.506958 6 6 0 1.678942 0.665687 -0.325997 7 1 0 2.049778 1.261372 0.496807 8 1 0 1.351071 1.256656 -1.171194 9 6 0 1.679198 -0.665196 -0.325859 10 1 0 2.050249 -1.260567 0.497075 11 1 0 1.351571 -1.256466 -1.170941 12 6 0 -1.241907 -0.732088 -0.273546 13 1 0 -1.807700 -1.197617 -1.083814 14 6 0 -0.531293 -1.477297 0.583122 15 1 0 -0.017601 -1.070230 1.445265 16 1 0 -0.450589 -2.551236 0.506876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092417 0.000000 3 C 1.339473 2.118044 0.000000 4 H 2.137189 3.101116 1.082992 0.000000 5 H 2.131792 2.490848 1.079663 1.805943 0.000000 6 C 2.922289 3.607756 2.524303 2.486030 2.964249 7 H 3.422070 4.169573 2.591951 2.282863 2.814104 8 H 2.793930 3.160913 2.582895 2.958855 2.782180 9 C 3.238566 4.025382 3.210002 3.004774 3.946822 10 H 3.924645 4.840034 3.764178 3.257113 4.559268 11 H 3.389039 4.001379 3.754502 3.759446 4.534693 12 C 1.463824 2.167683 2.473652 2.775027 3.466043 13 H 2.167683 2.394739 3.400176 3.839619 4.292211 14 C 2.473651 3.400176 2.954428 2.737990 4.029907 15 H 2.775026 3.839618 2.737991 2.140421 3.765976 16 H 3.466043 4.292212 4.029906 3.765974 5.102333 6 7 8 9 10 6 C 0.000000 7 H 1.081372 0.000000 8 H 1.082175 1.808437 0.000000 9 C 1.330883 2.127386 2.125036 0.000000 10 H 2.127386 2.521939 3.099740 1.081372 0.000000 11 H 2.125036 3.099740 2.513123 1.082176 1.808437 12 C 3.238500 3.924603 3.388865 2.922339 3.422198 13 H 4.025278 4.839951 4.001116 3.607829 4.169766 14 C 3.209987 3.764264 3.754387 2.524287 2.592052 15 H 3.004836 3.257299 3.759458 2.485973 2.282827 16 H 3.946792 4.559376 4.534527 2.964217 2.814269 11 12 13 14 15 11 H 0.000000 12 C 2.793996 0.000000 13 H 3.161020 1.092417 0.000000 14 C 2.582766 1.339473 2.118044 0.000000 15 H 2.958691 2.137188 3.101116 1.082992 0.000000 16 H 2.781955 2.131793 2.490849 1.079663 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261058 3.2927991 2.1772464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9433478881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.849780308167E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-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=1.55D-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 -0.001358977 0.000323846 0.000267675 2 1 -0.000078901 -0.000103564 -0.000090486 3 6 -0.009465086 0.003174288 0.003846152 4 1 -0.000363077 0.000371640 0.000081689 5 1 -0.001460311 0.000298390 0.000588046 6 6 0.011324534 -0.000145793 -0.004195354 7 1 0.000753223 0.000021796 -0.000295229 8 1 0.000648153 0.000015504 -0.000202520 9 6 0.011324928 0.000149566 -0.004195423 10 1 0.000753409 -0.000021533 -0.000295279 11 1 0.000648085 -0.000015289 -0.000202463 12 6 -0.001358744 -0.000324247 0.000267533 13 1 -0.000078845 0.000103558 -0.000090551 14 6 -0.009465037 -0.003177506 0.003846435 15 1 -0.000363031 -0.000371782 0.000081717 16 1 -0.001460324 -0.000298874 0.000588061 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324928 RMS 0.003331348 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87366 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244459 0.732202 -0.273072 2 1 0 -1.809699 1.195205 -1.085534 3 6 0 -0.546869 1.482035 0.589295 4 1 0 -0.025023 1.077139 1.447210 5 1 0 -0.479061 2.557197 0.517939 6 6 0 1.697180 0.665399 -0.332695 7 1 0 2.064496 1.261773 0.491048 8 1 0 1.363623 1.257006 -1.175120 9 6 0 1.697436 -0.664902 -0.332557 10 1 0 2.064971 -1.260963 0.491314 11 1 0 1.364121 -1.256811 -1.174865 12 6 0 -1.244237 -0.732554 -0.273098 13 1 0 -1.809327 -1.195701 -1.085583 14 6 0 -0.546428 -1.482206 0.589251 15 1 0 -0.024722 -1.077181 1.447189 16 1 0 -0.478290 -2.557344 0.517857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 C 1.338865 2.117089 0.000000 4 H 2.136674 3.100613 1.082719 0.000000 5 H 2.131230 2.489326 1.079659 1.805621 0.000000 6 C 2.943002 3.625694 2.559827 2.510692 3.006410 7 H 3.437079 4.183232 2.622479 2.305304 2.854562 8 H 2.809128 3.175187 2.610321 2.972760 2.820005 9 C 3.257328 4.040664 3.239762 3.028059 3.980252 10 H 3.938187 4.851008 3.788845 3.278495 4.588153 11 H 3.402073 4.011671 3.776960 3.775225 4.561750 12 C 1.464756 2.167039 2.476783 2.778656 3.468962 13 H 2.167039 2.390906 3.401366 3.842471 4.292451 14 C 2.476782 3.401366 2.964241 2.749219 4.040594 15 H 2.778655 3.842470 2.749220 2.154320 3.778708 16 H 3.468962 4.292452 4.040593 3.778706 5.114541 6 7 8 9 10 6 C 0.000000 7 H 1.081266 0.000000 8 H 1.082098 1.807584 0.000000 9 C 1.330302 2.127237 2.124870 0.000000 10 H 2.127236 2.522736 3.099848 1.081265 0.000000 11 H 2.124870 3.099848 2.513817 1.082099 1.807585 12 C 3.257263 3.938144 3.401900 2.943052 3.437208 13 H 4.040559 4.850922 4.011408 3.625766 4.183425 14 C 3.239748 3.788930 3.776848 2.559813 2.622584 15 H 3.028121 3.278680 3.775239 2.510637 2.305273 16 H 3.980224 4.588261 4.561587 3.006380 2.854730 11 12 13 14 15 11 H 0.000000 12 C 2.809193 0.000000 13 H 3.175292 1.092686 0.000000 14 C 2.610193 1.338865 2.117089 0.000000 15 H 2.972595 2.136674 3.100613 1.082719 0.000000 16 H 2.819783 2.131230 2.489327 1.079659 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050272 3.2382607 2.1509103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064148619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.832055645005E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-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 -0.001366657 0.000235166 0.000287147 2 1 -0.000077658 -0.000088638 -0.000074562 3 6 -0.008353319 0.002626851 0.003341499 4 1 -0.000365499 0.000330687 0.000101901 5 1 -0.001292242 0.000235684 0.000504923 6 6 0.010124463 -0.000098808 -0.003695365 7 1 0.000721236 0.000015976 -0.000274024 8 1 0.000609337 0.000011082 -0.000191562 9 6 0.010124761 0.000102161 -0.003695378 10 1 0.000721385 -0.000015724 -0.000274058 11 1 0.000609284 -0.000010886 -0.000191510 12 6 -0.001366493 -0.000235580 0.000287043 13 1 -0.000077617 0.000088628 -0.000074611 14 6 -0.008353267 -0.002629666 0.003341700 15 1 -0.000365459 -0.000330826 0.000101925 16 1 -0.001292255 -0.000236109 0.000504930 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124761 RMS 0.002953018 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372684 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247109 0.732573 -0.272540 2 1 0 -1.811476 1.193369 -1.087212 3 6 0 -0.561890 1.486574 0.595296 4 1 0 -0.033069 1.084022 1.449713 5 1 0 -0.506463 2.562751 0.528498 6 6 0 1.715542 0.665167 -0.339333 7 1 0 2.080267 1.262092 0.485042 8 1 0 1.376830 1.257297 -1.179244 9 6 0 1.715799 -0.664664 -0.339195 10 1 0 2.080745 -1.261277 0.485308 11 1 0 1.377327 -1.257099 -1.178989 12 6 0 -1.246887 -0.732927 -0.272567 13 1 0 -1.811103 -1.193865 -1.087262 14 6 0 -0.561449 -1.486750 0.595252 15 1 0 -0.032767 -1.084067 1.449693 16 1 0 -0.505692 -2.562907 0.528416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092947 0.000000 3 C 1.338351 2.116192 0.000000 4 H 2.136250 3.100109 1.082464 0.000000 5 H 2.130673 2.487726 1.079671 1.805375 0.000000 6 C 2.964171 3.643923 2.595176 2.536487 3.048157 7 H 3.453369 4.197901 2.653967 2.329912 2.895647 8 H 2.825332 3.190274 2.638218 2.988185 2.857863 9 C 3.276513 4.056289 3.269398 3.052315 4.013420 10 H 3.952769 4.862868 3.813961 3.301320 4.617218 11 H 3.415861 4.022646 3.799525 3.792115 4.588619 12 C 1.465500 2.166339 2.479635 2.782247 3.471516 13 H 2.166339 2.387234 3.402395 3.845310 4.292427 14 C 2.479635 3.402395 2.973324 2.760101 4.050424 15 H 2.782246 3.845310 2.760102 2.168089 3.791078 16 H 3.471516 4.292428 4.050424 3.791075 5.125658 6 7 8 9 10 6 C 0.000000 7 H 1.081175 0.000000 8 H 1.082033 1.806846 0.000000 9 C 1.329830 2.127109 2.124739 0.000000 10 H 2.127108 2.523370 3.099911 1.081174 0.000000 11 H 2.124739 3.099911 2.514396 1.082033 1.806847 12 C 3.276447 3.952724 3.415691 2.964221 3.453500 13 H 4.056183 4.862780 4.022384 3.643994 4.198095 14 C 3.269386 3.814046 3.799415 2.595164 2.654075 15 H 3.052378 3.301504 3.792131 2.536434 2.329887 16 H 4.013394 4.617325 4.588459 3.048131 2.895817 11 12 13 14 15 11 H 0.000000 12 C 2.825395 0.000000 13 H 3.190376 1.092947 0.000000 14 C 2.638091 1.338351 2.116192 0.000000 15 H 2.988021 2.136250 3.100108 1.082464 0.000000 16 H 2.857644 2.130674 2.487727 1.079671 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854494 3.1840364 2.1247820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2710868815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.816352002118E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 -0.001372845 0.000171120 0.000299607 2 1 -0.000073974 -0.000074507 -0.000062503 3 6 -0.007322495 0.002134311 0.002882092 4 1 -0.000360675 0.000285303 0.000114945 5 1 -0.001121565 0.000181041 0.000426325 6 6 0.009008531 -0.000065983 -0.003233267 7 1 0.000679545 0.000011338 -0.000250639 8 1 0.000563227 0.000007738 -0.000176610 9 6 0.009008757 0.000068951 -0.003233238 10 1 0.000679660 -0.000011100 -0.000250660 11 1 0.000563186 -0.000007561 -0.000176564 12 6 -0.001372738 -0.000171543 0.000299533 13 1 -0.000073945 0.000074495 -0.000062539 14 6 -0.007322451 -0.002136760 0.002882226 15 1 -0.000360640 -0.000285437 0.000114965 16 1 -0.001121579 -0.000181408 0.000426327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008757 RMS 0.002603597 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441000 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39628 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250132 0.732869 -0.271922 2 1 0 -1.813383 1.191635 -1.088841 3 6 0 -0.576790 1.490719 0.601168 4 1 0 -0.042048 1.090671 1.452772 5 1 0 -0.533234 2.567718 0.538555 6 6 0 1.734064 0.664977 -0.345908 7 1 0 2.097028 1.262338 0.478828 8 1 0 1.390599 1.257542 -1.183508 9 6 0 1.734321 -0.664468 -0.345770 10 1 0 2.097509 -1.261517 0.479093 11 1 0 1.391095 -1.257340 -1.183251 12 6 0 -1.249910 -0.733224 -0.271948 13 1 0 -1.813009 -1.192131 -1.088892 14 6 0 -0.576349 -1.490900 0.601124 15 1 0 -0.041745 -1.090719 1.452752 16 1 0 -0.532463 -2.567883 0.538472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093194 0.000000 3 C 1.337914 2.115359 0.000000 4 H 2.135897 3.099615 1.082228 0.000000 5 H 2.130137 2.486122 1.079696 1.805194 0.000000 6 C 2.985885 3.662471 2.630371 2.563404 3.089229 7 H 3.470943 4.213538 2.686341 2.356626 2.936982 8 H 2.842487 3.206057 2.666469 3.005044 2.895374 9 C 3.296205 4.072281 3.298902 3.077459 4.046091 10 H 3.968413 4.875596 3.839477 3.325439 4.646222 11 H 3.430384 4.034237 3.822114 3.809944 4.615054 12 C 1.466093 2.165616 2.482206 2.785710 3.473723 13 H 2.165616 2.383765 3.403267 3.848057 4.292187 14 C 2.482205 3.403267 2.981620 2.770432 4.059329 15 H 2.785709 3.848056 2.770432 2.181390 3.802825 16 H 3.473723 4.292188 4.059328 3.802823 5.135600 6 7 8 9 10 6 C 0.000000 7 H 1.081098 0.000000 8 H 1.081977 1.806218 0.000000 9 C 1.329445 2.126993 2.124634 0.000000 10 H 2.126992 2.523855 3.099939 1.081098 0.000000 11 H 2.124634 3.099939 2.514882 1.081978 1.806219 12 C 3.296139 3.968366 3.430215 2.985935 3.471076 13 H 4.072174 4.875506 4.033975 3.662541 4.213732 14 C 3.298891 3.839561 3.822006 2.630360 2.686452 15 H 3.077523 3.325622 3.809962 2.563354 2.356606 16 H 4.046066 4.646329 4.614895 3.089204 2.937153 11 12 13 14 15 11 H 0.000000 12 C 2.842548 0.000000 13 H 3.206157 1.093194 0.000000 14 C 2.666343 1.337914 2.115359 0.000000 15 H 3.004881 2.135897 3.099615 1.082228 0.000000 16 H 2.895157 2.130138 2.486123 1.079696 1.805193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674331 3.1301083 2.0988615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9378841547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.802527930401E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=2.21D-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=6.31D-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=2.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375193 0.000124816 0.000304010 2 1 -0.000069189 -0.000061220 -0.000053049 3 6 -0.006374459 0.001695957 0.002468113 4 1 -0.000350111 0.000238267 0.000122228 5 1 -0.000955608 0.000135112 0.000354447 6 6 0.007979095 -0.000043060 -0.002809960 7 1 0.000631813 0.000007755 -0.000226492 8 1 0.000513475 0.000005244 -0.000159350 9 6 0.007979265 0.000045677 -0.002809903 10 1 0.000631903 -0.000007535 -0.000226502 11 1 0.000513445 -0.000005085 -0.000159311 12 6 -0.001375119 -0.000125241 0.000303952 13 1 -0.000069170 0.000061207 -0.000053076 14 6 -0.006374439 -0.001698077 0.002468203 15 1 -0.000350084 -0.000238393 0.000122243 16 1 -0.000955624 -0.000135423 0.000354447 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979265 RMS 0.002283745 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496414 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253587 0.733104 -0.271216 2 1 0 -1.815418 1.190028 -1.090450 3 6 0 -0.591555 1.494437 0.606908 4 1 0 -0.051963 1.096918 1.456363 5 1 0 -0.559074 2.572068 0.548054 6 6 0 1.752773 0.664821 -0.352416 7 1 0 2.114729 1.262519 0.472437 8 1 0 1.404852 1.257749 -1.187856 9 6 0 1.753030 -0.664306 -0.352278 10 1 0 2.115211 -1.261692 0.472702 11 1 0 1.405348 -1.257542 -1.187599 12 6 0 -1.253364 -0.733460 -0.271243 13 1 0 -1.815044 -1.190525 -1.090501 14 6 0 -0.591114 -1.494622 0.606864 15 1 0 -0.051660 -1.096970 1.456344 16 1 0 -0.558304 -2.572242 0.547972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093425 0.000000 3 C 1.337540 2.114599 0.000000 4 H 2.135600 3.099145 1.082014 0.000000 5 H 2.129634 2.484579 1.079726 1.805064 0.000000 6 C 3.008231 3.681375 2.665415 2.591421 3.129389 7 H 3.489820 4.230121 2.719529 2.385391 2.978231 8 H 2.860556 3.222455 2.694966 3.023256 2.932205 9 C 3.316485 4.088677 3.328256 3.103400 4.078056 10 H 3.985150 4.889194 3.865338 3.350713 4.674954 11 H 3.445630 4.046403 3.844641 3.828547 4.640836 12 C 1.466564 2.164904 2.484484 2.788955 3.475601 13 H 2.164904 2.380553 3.403989 3.850632 4.291786 14 C 2.484484 3.403989 2.989059 2.780003 4.067242 15 H 2.788954 3.850632 2.780004 2.193888 3.813700 16 H 3.475601 4.291787 4.067242 3.813698 5.144310 6 7 8 9 10 6 C 0.000000 7 H 1.081035 0.000000 8 H 1.081930 1.805691 0.000000 9 C 1.329127 2.126884 2.124551 0.000000 10 H 2.126883 2.524211 3.099943 1.081035 0.000000 11 H 2.124550 3.099943 2.515292 1.081930 1.805691 12 C 3.316419 3.985102 3.445462 3.008281 3.489954 13 H 4.088569 4.889101 4.046141 3.681445 4.230316 14 C 3.328246 3.865422 3.844535 2.665406 2.719642 15 H 3.103465 3.350896 3.828567 2.591373 2.385375 16 H 4.078032 4.675061 4.640680 3.129366 2.978404 11 12 13 14 15 11 H 0.000000 12 C 2.860615 0.000000 13 H 3.222553 1.093425 0.000000 14 C 2.694840 1.337540 2.114599 0.000000 15 H 3.023092 2.135600 3.099145 1.082014 0.000000 16 H 2.931991 2.129634 2.484579 1.079726 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510469 3.0764683 2.0731540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073026084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.790430605420E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=8.92D-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 -0.001370603 0.000091174 0.000300084 2 1 -0.000064378 -0.000048903 -0.000045164 3 6 -0.005509793 0.001311116 0.002098610 4 1 -0.000334628 0.000191932 0.000124556 5 1 -0.000800034 0.000097769 0.000290741 6 6 0.007035834 -0.000027134 -0.002425273 7 1 0.000580793 0.000005071 -0.000202559 8 1 0.000462693 0.000003399 -0.000141049 9 6 0.007035965 0.000029430 -0.002425197 10 1 0.000580860 -0.000004867 -0.000202563 11 1 0.000462671 -0.000003258 -0.000141013 12 6 -0.001370561 -0.000091600 0.000300042 13 1 -0.000064363 0.000048891 -0.000045184 14 6 -0.005509795 -0.001312940 0.002098663 15 1 -0.000334608 -0.000192051 0.000124567 16 1 -0.000800051 -0.000098028 0.000290739 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035965 RMS 0.001993389 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91888 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257528 0.733291 -0.270427 2 1 0 -1.817606 1.188580 -1.092047 3 6 0 -0.606160 1.497689 0.612509 4 1 0 -0.062795 1.102600 1.460449 5 1 0 -0.583730 2.575786 0.556969 6 6 0 1.771690 0.664693 -0.358847 7 1 0 2.133323 1.262644 0.465897 8 1 0 1.419523 1.257926 -1.192237 9 6 0 1.771947 -0.664171 -0.358709 10 1 0 2.133808 -1.261810 0.466162 11 1 0 1.420018 -1.257715 -1.191978 12 6 0 -1.257305 -0.733647 -0.270454 13 1 0 -1.817232 -1.189077 -1.092100 14 6 0 -0.605720 -1.497880 0.612465 15 1 0 -0.062490 -1.102656 1.460430 16 1 0 -0.582960 -2.575968 0.556887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.337221 2.113921 0.000000 4 H 2.135347 3.098708 1.081825 0.000000 5 H 2.129173 2.483153 1.079760 1.804973 0.000000 6 C 3.031284 3.700687 2.700294 2.620483 3.168439 7 H 3.510023 4.247649 2.753454 2.416129 3.019109 8 H 2.879510 3.239422 2.723598 3.042718 2.968081 9 C 3.337426 4.105529 3.357425 3.130031 4.109138 10 H 4.003017 4.903682 3.891488 3.376996 4.703234 11 H 3.461591 4.059132 3.867018 3.847751 4.665786 12 C 1.466938 2.164234 2.486458 2.791896 3.477166 13 H 2.164234 2.377656 3.404570 3.852964 4.291287 14 C 2.486458 3.404570 2.995569 2.788608 4.074104 15 H 2.791895 3.852964 2.788609 2.205255 3.823463 16 H 3.477166 4.291288 4.074103 3.823461 5.151755 6 7 8 9 10 6 C 0.000000 7 H 1.080985 0.000000 8 H 1.081890 1.805254 0.000000 9 C 1.328864 2.126778 2.124484 0.000000 10 H 2.126777 2.524454 3.099929 1.080984 0.000000 11 H 2.124484 3.099929 2.515641 1.081890 1.805254 12 C 3.337361 4.002968 3.461424 3.031334 3.510158 13 H 4.105420 4.903588 4.058871 3.700756 4.247845 14 C 3.357416 3.891571 3.866914 2.700287 2.753569 15 H 3.130096 3.377178 3.847772 2.620438 2.416117 16 H 4.109115 4.703341 4.665632 3.168418 3.019283 11 12 13 14 15 11 H 0.000000 12 C 2.879569 0.000000 13 H 3.239518 1.093634 0.000000 14 C 2.723474 1.337221 2.113921 0.000000 15 H 3.042555 2.135347 3.098708 1.081825 0.000000 16 H 2.967869 2.129173 2.483153 1.079760 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363629 3.0231271 2.0476713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798683903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.779901577414E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=4.63D-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=2.96D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355990 0.000066544 0.000288377 2 1 -0.000060313 -0.000037739 -0.000038081 3 6 -0.004728260 0.000979391 0.001771810 4 1 -0.000314785 0.000148306 0.000122449 5 1 -0.000658962 0.000068325 0.000235975 6 6 0.006176915 -0.000016172 -0.002078419 7 1 0.000528610 0.000003113 -0.000179533 8 1 0.000412716 0.000002034 -0.000122635 9 6 0.006177014 0.000018181 -0.002078329 10 1 0.000528661 -0.000002927 -0.000179530 11 1 0.000412700 -0.000001911 -0.000122603 12 6 -0.001355959 -0.000066967 0.000288339 13 1 -0.000060303 0.000037727 -0.000038096 14 6 -0.004728292 -0.000980952 0.001771843 15 1 -0.000314773 -0.000148416 0.000122458 16 1 -0.000658979 -0.000068538 0.000235972 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177014 RMS 0.001731955 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508122 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18018 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262007 0.733437 -0.269562 2 1 0 -1.819997 1.187318 -1.093623 3 6 0 -0.620576 1.500444 0.617962 4 1 0 -0.074482 1.107566 1.464966 5 1 0 -0.607009 2.578867 0.565305 6 6 0 1.790826 0.664586 -0.365187 7 1 0 2.152770 1.262721 0.459237 8 1 0 1.434547 1.258078 -1.196599 9 6 0 1.791084 -0.664059 -0.365048 10 1 0 2.153256 -1.261881 0.459502 11 1 0 1.435042 -1.257862 -1.196339 12 6 0 -1.261784 -0.733795 -0.269589 13 1 0 -1.819623 -1.187816 -1.093676 14 6 0 -0.620135 -1.500639 0.617918 15 1 0 -0.074177 -1.107626 1.464948 16 1 0 -0.606239 -2.579056 0.565223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093818 0.000000 3 C 1.336948 2.113335 0.000000 4 H 2.135129 3.098316 1.081660 0.000000 5 H 2.128764 2.481893 1.079793 1.804911 0.000000 6 C 3.055107 3.720473 2.734977 2.650484 3.206228 7 H 3.531571 4.266139 2.788037 2.448717 3.059390 8 H 2.899319 3.256942 2.752254 3.063291 3.002789 9 C 3.359089 4.122903 3.386368 3.157205 4.139200 10 H 4.022046 4.919097 3.917868 3.404123 4.730920 11 H 3.478256 4.072436 3.889152 3.867358 4.689760 12 C 1.467233 2.163634 2.488115 2.794455 3.478435 13 H 2.163634 2.375134 3.405019 3.854989 4.290751 14 C 2.488115 3.405019 3.001082 2.796061 4.079866 15 H 2.794454 3.854989 2.796062 2.215191 3.831905 16 H 3.478435 4.290752 4.079866 3.831903 5.157923 6 7 8 9 10 6 C 0.000000 7 H 1.080946 0.000000 8 H 1.081856 1.804898 0.000000 9 C 1.328645 2.126675 2.124431 0.000000 10 H 2.126674 2.524602 3.099904 1.080945 0.000000 11 H 2.124431 3.099905 2.515941 1.081856 1.804898 12 C 3.359024 4.021995 3.478090 3.055157 3.531706 13 H 4.122794 4.919001 4.072175 3.720541 4.266335 14 C 3.386360 3.917951 3.889050 2.734972 2.788154 15 H 3.157272 3.404305 3.867381 2.650441 2.448709 16 H 4.139179 4.731027 4.689608 3.206209 3.059566 11 12 13 14 15 11 H 0.000000 12 C 2.899376 0.000000 13 H 3.257036 1.093818 0.000000 14 C 2.752131 1.336948 2.113335 0.000000 15 H 3.063129 2.135129 3.098316 1.081660 0.000000 16 H 3.002579 2.128764 2.481893 1.079793 1.804910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234463 2.9701203 2.0224311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561498233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.770781609885E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.001328852 0.000048347 0.000270238 2 1 -0.000057455 -0.000027923 -0.000031315 3 6 -0.004028928 0.000700422 0.001485289 4 1 -0.000291168 0.000109051 0.000116400 5 1 -0.000535000 0.000045755 0.000190229 6 6 0.005399635 -0.000008710 -0.001768214 7 1 0.000476939 0.000001716 -0.000157908 8 1 0.000364797 0.000001016 -0.000104774 9 6 0.005399712 0.000010459 -0.001768117 10 1 0.000476976 -0.000001549 -0.000157902 11 1 0.000364787 -0.000000909 -0.000104746 12 6 -0.001328839 -0.000048760 0.000270210 13 1 -0.000057447 0.000027911 -0.000031326 14 6 -0.004028980 -0.000701747 0.001485302 15 1 -0.000291163 -0.000109152 0.000116407 16 1 -0.000535016 -0.000045927 0.000190226 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399712 RMS 0.001498479 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44147 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267064 0.733552 -0.268630 2 1 0 -1.822671 1.186268 -1.095146 3 6 0 -0.634766 1.502676 0.623254 4 1 0 -0.086918 1.111695 1.469825 5 1 0 -0.628789 2.581318 0.573095 6 6 0 1.810184 0.664498 -0.371417 7 1 0 2.173030 1.262761 0.452480 8 1 0 1.449857 1.258210 -1.200888 9 6 0 1.810443 -0.663964 -0.371278 10 1 0 2.173518 -1.261913 0.452746 11 1 0 1.450351 -1.257990 -1.200627 12 6 0 -1.266841 -0.733912 -0.268657 13 1 0 -1.822296 -1.186766 -1.095199 14 6 0 -0.634326 -1.502876 0.623210 15 1 0 -0.086614 -1.111760 1.469806 16 1 0 -0.628020 -2.581515 0.573012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.336715 2.112848 0.000000 4 H 2.134938 3.097979 1.081520 0.000000 5 H 2.128412 2.480836 1.079825 1.804865 0.000000 6 C 3.079738 3.740811 2.769421 2.681260 3.242667 7 H 3.554477 4.285630 2.823197 2.482977 3.098924 8 H 2.919937 3.275027 2.780811 3.084778 3.036182 9 C 3.381513 4.140877 3.415036 3.184746 4.168159 10 H 4.042260 4.935492 3.944424 3.431914 4.757923 11 H 3.495598 4.086343 3.910950 3.887148 4.712664 12 C 1.467464 2.163127 2.489447 2.796569 3.479426 13 H 2.163127 2.373034 3.405349 3.856657 4.290236 14 C 2.489447 3.405349 3.005551 2.802212 4.084505 15 H 2.796569 3.856657 2.802213 2.223455 3.838863 16 H 3.479426 4.290236 4.084505 3.838862 5.162833 6 7 8 9 10 6 C 0.000000 7 H 1.080917 0.000000 8 H 1.081828 1.804612 0.000000 9 C 1.328462 2.126574 2.124389 0.000000 10 H 2.126573 2.524674 3.099873 1.080917 0.000000 11 H 2.124389 3.099873 2.516201 1.081828 1.804612 12 C 3.381448 4.042208 3.495433 3.079789 3.554613 13 H 4.140767 4.935395 4.086082 3.740879 4.285826 14 C 3.415029 3.944507 3.910850 2.769417 2.823315 15 H 3.184814 3.432097 3.887173 2.681219 2.482972 16 H 4.168139 4.758031 4.712513 3.242650 3.099100 11 12 13 14 15 11 H 0.000000 12 C 2.919993 0.000000 13 H 3.275120 1.093974 0.000000 14 C 2.780689 1.336715 2.112848 0.000000 15 H 3.084616 2.134938 3.097979 1.081520 0.000000 16 H 3.035974 2.128412 2.480836 1.079825 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123413 2.9175096 1.9974532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367263754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.762914966943E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=4.70D-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=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.001287849 0.000034794 0.000247752 2 1 -0.000055937 -0.000019620 -0.000024668 3 6 -0.003409937 0.000473374 0.001235994 4 1 -0.000264557 0.000075428 0.000107054 5 1 -0.000429279 0.000028907 0.000152923 6 6 0.004700717 -0.000003680 -0.001493173 7 1 0.000427104 0.000000731 -0.000138037 8 1 0.000319732 0.000000238 -0.000087896 9 6 0.004700783 0.000005198 -0.001493077 10 1 0.000427130 -0.000000581 -0.000138029 11 1 0.000319725 -0.000000145 -0.000087871 12 6 -0.001287844 -0.000035192 0.000247727 13 1 -0.000055931 0.000019607 -0.000024676 14 6 -0.003410007 -0.000474495 0.001235998 15 1 -0.000264557 -0.000075519 0.000107059 16 1 -0.000429295 -0.000029046 0.000152920 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700783 RMS 0.001291625 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400446 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70277 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272725 0.733641 -0.267641 2 1 0 -1.825732 1.185444 -1.096562 3 6 0 -0.648696 1.504379 0.628366 4 1 0 -0.099946 1.114915 1.474904 5 1 0 -0.649032 2.583165 0.580389 6 6 0 1.829756 0.664424 -0.377516 7 1 0 2.194069 1.262769 0.445649 8 1 0 1.465379 1.258326 -1.205049 9 6 0 1.830014 -0.663884 -0.377376 10 1 0 2.194558 -1.261914 0.445915 11 1 0 1.465873 -1.258101 -1.204787 12 6 0 -1.272502 -0.734002 -0.267668 13 1 0 -1.825357 -1.185943 -1.096616 14 6 0 -0.648256 -1.504584 0.628322 15 1 0 -0.099642 -1.114984 1.474886 16 1 0 -0.648263 -2.583368 0.580307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.336517 2.112465 0.000000 4 H 2.134770 3.097700 1.081404 0.000000 5 H 2.128119 2.480003 1.079852 1.804830 0.000000 6 C 3.105197 3.761792 2.803577 2.712591 3.277734 7 H 3.578745 4.306181 2.858859 2.518677 3.137646 8 H 2.941300 3.293706 2.809140 3.106921 3.068180 9 C 3.404719 4.159534 3.443383 3.212447 4.195988 10 H 4.063675 4.952932 3.971116 3.460186 4.784216 11 H 3.513574 4.100889 3.932321 3.906884 4.734449 12 C 1.467643 2.162731 2.490455 2.798203 3.480161 13 H 2.162731 2.371387 3.405573 3.857940 4.289786 14 C 2.490454 3.405573 3.008963 2.806977 4.088031 15 H 2.798203 3.857940 2.806978 2.229900 3.844251 16 H 3.480161 4.289787 4.088030 3.844250 5.166534 6 7 8 9 10 6 C 0.000000 7 H 1.080898 0.000000 8 H 1.081805 1.804387 0.000000 9 C 1.328309 2.126476 2.124357 0.000000 10 H 2.126476 2.524684 3.099838 1.080898 0.000000 11 H 2.124357 3.099838 2.516427 1.081805 1.804387 12 C 3.404654 4.063623 3.513410 3.105247 3.578882 13 H 4.159424 4.952833 4.100628 3.761860 4.306378 14 C 3.443377 3.971199 3.932223 2.803574 2.858978 15 H 3.212516 3.460369 3.906910 2.712552 2.518675 16 H 4.195969 4.784325 4.734300 3.277718 3.137824 11 12 13 14 15 11 H 0.000000 12 C 2.941355 0.000000 13 H 3.293797 1.094099 0.000000 14 C 2.809018 1.336517 2.112465 0.000000 15 H 3.106761 2.134770 3.097700 1.081404 0.000000 16 H 3.067974 2.128119 2.480003 1.079852 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030548 2.8653803 1.9727545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3221216236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.756153154279E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 -0.001233079 0.000024639 0.000223404 2 1 -0.000055602 -0.000012920 -0.000018177 3 6 -0.002868236 0.000296365 0.001020405 4 1 -0.000235957 0.000048198 0.000095268 5 1 -0.000341569 0.000016692 0.000122945 6 6 0.004076391 -0.000000300 -0.001251499 7 1 0.000380116 0.000000028 -0.000120161 8 1 0.000277956 -0.000000385 -0.000072232 9 6 0.004076440 0.000001611 -0.001251403 10 1 0.000380135 0.000000106 -0.000120152 11 1 0.000277952 0.000000465 -0.000072211 12 6 -0.001233081 -0.000025018 0.000223383 13 1 -0.000055597 0.000012907 -0.000018183 14 6 -0.002868319 -0.000297306 0.001020400 15 1 -0.000235962 -0.000048279 0.000095272 16 1 -0.000341584 -0.000016802 0.000122941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076440 RMS 0.001109707 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334608 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96406 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279003 0.733710 -0.266599 2 1 0 -1.829303 1.184847 -1.097806 3 6 0 -0.662332 1.505574 0.633274 4 1 0 -0.113368 1.117214 1.480061 5 1 0 -0.667778 2.584454 0.587242 6 6 0 1.849527 0.664363 -0.383458 7 1 0 2.215868 1.262755 0.438757 8 1 0 1.481025 1.258427 -1.209021 9 6 0 1.849786 -0.663816 -0.383318 10 1 0 2.216359 -1.261892 0.439023 11 1 0 1.481519 -1.258198 -1.208757 12 6 0 -1.278780 -0.734073 -0.266626 13 1 0 -1.828927 -1.185347 -1.097860 14 6 0 -0.661893 -1.505783 0.633230 15 1 0 -0.113064 -1.117287 1.480043 16 1 0 -0.667010 -2.584663 0.587159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094194 0.000000 3 C 1.336349 2.112184 0.000000 4 H 2.134620 3.097484 1.081311 0.000000 5 H 2.127885 2.479401 1.079875 1.804796 0.000000 6 C 3.131479 3.783515 2.837396 2.744218 3.311470 7 H 3.604378 4.327875 2.894967 2.555550 3.175587 8 H 2.963316 3.313013 2.837096 3.129408 3.098752 9 C 3.428705 4.178964 3.471375 3.240096 4.222721 10 H 4.086304 4.971494 3.997932 3.488772 4.809843 11 H 3.532115 4.116105 3.953177 3.926320 4.755110 12 C 1.467783 2.162450 2.491153 2.799351 3.480666 13 H 2.162450 2.370193 3.405704 3.858835 4.289433 14 C 2.491153 3.405704 3.011357 2.810358 4.090499 15 H 2.799351 3.858835 2.810358 2.234501 3.848076 16 H 3.480666 4.289433 4.090499 3.848075 5.169117 6 7 8 9 10 6 C 0.000000 7 H 1.080887 0.000000 8 H 1.081786 1.804213 0.000000 9 C 1.328179 2.126382 2.124333 0.000000 10 H 2.126382 2.524648 3.099803 1.080887 0.000000 11 H 2.124333 3.099803 2.516626 1.081786 1.804213 12 C 3.428640 4.086252 3.531953 3.131529 3.604515 13 H 4.178854 4.971395 4.115844 3.783582 4.328072 14 C 3.471371 3.998016 3.953080 2.837394 2.895087 15 H 3.240166 3.488954 3.926348 2.744181 2.555551 16 H 4.222703 4.809952 4.754962 3.311456 3.175765 11 12 13 14 15 11 H 0.000000 12 C 2.963371 0.000000 13 H 3.313104 1.094194 0.000000 14 C 2.836976 1.336349 2.112184 0.000000 15 H 3.129249 2.134620 3.097484 1.081311 0.000000 16 H 3.098549 2.127885 2.479401 1.079875 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955409 2.8138338 1.9483416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127190576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.750357903629E-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=1.32D-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=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-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 -0.001166115 0.000017011 0.000199633 2 1 -0.000056086 -0.000007813 -0.000012028 3 6 -0.002399394 0.000165938 0.000834737 4 1 -0.000206525 0.000027561 0.000082053 5 1 -0.000270524 0.000008181 0.000098890 6 6 0.003522343 0.000002015 -0.001041046 7 1 0.000336690 -0.000000508 -0.000104430 8 1 0.000239639 -0.000000926 -0.000057852 9 6 0.003522387 -0.000000886 -0.001040956 10 1 0.000336703 0.000000626 -0.000104419 11 1 0.000239637 0.000000995 -0.000057834 12 6 -0.001166120 -0.000017368 0.000199614 13 1 -0.000056082 0.000007800 -0.000012033 14 6 -0.002399484 -0.000166725 0.000834729 15 1 -0.000206532 -0.000027632 0.000082055 16 1 -0.000270538 -0.000008269 0.000098887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522387 RMS 0.000950746 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279503 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22535 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285896 0.733762 -0.265503 2 1 0 -1.833515 1.184461 -1.098802 3 6 0 -0.675649 1.506306 0.637947 4 1 0 -0.126961 1.118650 1.485143 5 1 0 -0.685134 2.585251 0.593689 6 6 0 1.869480 0.664311 -0.389217 7 1 0 2.238429 1.262724 0.431809 8 1 0 1.496689 1.258516 -1.212733 9 6 0 1.869739 -0.663758 -0.389077 10 1 0 2.238921 -1.261854 0.432076 11 1 0 1.497183 -1.258283 -1.212468 12 6 0 -1.285673 -0.734128 -0.265530 13 1 0 -1.833139 -1.184962 -1.098856 14 6 0 -0.675210 -1.506520 0.637904 15 1 0 -0.126657 -1.118729 1.485125 16 1 0 -0.684367 -2.585466 0.593605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.336206 2.111998 0.000000 4 H 2.134486 3.097326 1.081239 0.000000 5 H 2.127706 2.479015 1.079894 1.804762 0.000000 6 C 3.158564 3.806079 2.870837 2.775865 3.343975 7 H 3.631379 4.350819 2.931498 2.593326 3.212865 8 H 2.985865 3.332975 2.864520 3.151878 3.127896 9 C 3.453457 4.199251 3.498994 3.267490 4.248442 10 H 4.110162 4.991270 4.024899 3.517548 4.834918 11 H 3.551128 4.132004 3.973435 3.945220 4.774668 12 C 1.467890 2.162280 2.491575 2.800046 3.480974 13 H 2.162280 2.369423 3.405759 3.859369 4.289187 14 C 2.491575 3.405759 3.012826 2.812456 4.092022 15 H 2.800046 3.859369 2.812457 2.237379 3.850457 16 H 3.480974 4.289188 4.092022 3.850457 5.170717 6 7 8 9 10 6 C 0.000000 7 H 1.080882 0.000000 8 H 1.081772 1.804082 0.000000 9 C 1.328069 2.126293 2.124315 0.000000 10 H 2.126292 2.524578 3.099769 1.080882 0.000000 11 H 2.124315 3.099769 2.516799 1.081772 1.804083 12 C 3.453392 4.110109 3.550966 3.158613 3.631516 13 H 4.199140 4.991169 4.131744 3.806145 4.351016 14 C 3.498990 4.024983 3.973340 2.870837 2.931619 15 H 3.267561 3.517730 3.945248 2.775829 2.593329 16 H 4.248425 4.835027 4.774522 3.343962 3.213044 11 12 13 14 15 11 H 0.000000 12 C 2.985920 0.000000 13 H 3.333065 1.094259 0.000000 14 C 2.864400 1.336206 2.111998 0.000000 15 H 3.151720 2.134486 3.097326 1.081239 0.000000 16 H 3.127695 2.127706 2.479015 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896938 2.7629781 1.9242068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086931774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.745403148114E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=1.32D-07 Max=9.52D-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 -0.001089701 0.000011288 0.000178316 2 1 -0.000056938 -0.000004183 -0.000006451 3 6 -0.001997645 0.000076823 0.000675288 4 1 -0.000177418 0.000013152 0.000068425 5 1 -0.000214044 0.000002616 0.000079344 6 6 0.003033739 0.000003691 -0.000859349 7 1 0.000297261 -0.000000977 -0.000090922 8 1 0.000204779 -0.000001450 -0.000044690 9 6 0.003033777 -0.000002722 -0.000859265 10 1 0.000297270 0.000001082 -0.000090912 11 1 0.000204779 0.000001508 -0.000044674 12 6 -0.001089709 -0.000011620 0.000178301 13 1 -0.000056935 0.000004169 -0.000006456 14 6 -0.001997733 -0.000077478 0.000675277 15 1 -0.000177427 -0.000013213 0.000068427 16 1 -0.000214056 -0.000002685 0.000079341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033777 RMS 0.000812571 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247733 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48664 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293394 0.733802 -0.264339 2 1 0 -1.838498 1.184255 -1.099472 3 6 0 -0.688627 1.506653 0.642349 4 1 0 -0.140494 1.119353 1.489996 5 1 0 -0.701247 2.585645 0.599731 6 6 0 1.889596 0.664267 -0.394769 7 1 0 2.261788 1.262682 0.424793 8 1 0 1.512239 1.258593 -1.216102 9 6 0 1.889855 -0.663708 -0.394628 10 1 0 2.262280 -1.261803 0.425062 11 1 0 1.512732 -1.258356 -1.215836 12 6 0 -1.293171 -0.734170 -0.264367 13 1 0 -1.838122 -1.184757 -1.099527 14 6 0 -0.688188 -1.506871 0.642305 15 1 0 -0.140191 -1.119436 1.489979 16 1 0 -0.700481 -2.585865 0.599647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.336085 2.111891 0.000000 4 H 2.134366 3.097221 1.081184 0.000000 5 H 2.127575 2.478815 1.079907 1.804725 0.000000 6 C 3.186420 3.829579 2.903870 2.807260 3.375380 7 H 3.659772 4.375143 2.968467 2.631760 3.249678 8 H 3.008792 3.353590 2.891225 3.173938 3.155604 9 C 3.478948 4.220473 3.526238 3.294455 4.273272 10 H 4.135279 5.012363 4.052088 3.546451 4.859616 11 H 3.570488 4.148570 3.993007 3.963355 4.793154 12 C 1.467972 2.162207 2.491765 2.800357 3.481122 13 H 2.162207 2.369012 3.405754 3.859598 4.289044 14 C 2.491765 3.405754 3.013524 2.813468 4.092759 15 H 2.800357 3.859598 2.813468 2.238788 3.851617 16 H 3.481122 4.289044 4.092758 3.851616 5.171511 6 7 8 9 10 6 C 0.000000 7 H 1.080884 0.000000 8 H 1.081763 1.803989 0.000000 9 C 1.327974 2.126209 2.124301 0.000000 10 H 2.126208 2.524486 3.099739 1.080884 0.000000 11 H 2.124301 3.099739 2.516949 1.081763 1.803989 12 C 3.478884 4.135226 3.570326 3.186470 3.659910 13 H 4.220362 5.012262 4.148309 3.829646 4.375340 14 C 3.526235 4.052172 3.992912 2.903870 2.968588 15 H 3.294526 3.546633 3.963385 2.807226 2.631765 16 H 4.273256 4.859725 4.793009 3.375368 3.249857 11 12 13 14 15 11 H 0.000000 12 C 3.008846 0.000000 13 H 3.353680 1.094300 0.000000 14 C 2.891107 1.336085 2.111891 0.000000 15 H 3.173781 2.134366 3.097221 1.081184 0.000000 16 H 3.155403 2.127575 2.478815 1.079907 1.804724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853523 2.7129187 1.9003266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099910195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.741175856040E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-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 -0.001007268 0.000006972 0.000160400 2 1 -0.000057743 -0.000001819 -0.000001624 3 6 -0.001656205 0.000022040 0.000538750 4 1 -0.000149633 0.000004123 0.000055243 5 1 -0.000169687 -0.000000639 0.000063131 6 6 0.002605335 0.000005061 -0.000703689 7 1 0.000261977 -0.000001477 -0.000079674 8 1 0.000173257 -0.000002032 -0.000032571 9 6 0.002605369 -0.000004232 -0.000703612 10 1 0.000261984 0.000001568 -0.000079664 11 1 0.000173258 0.000002081 -0.000032557 12 6 -0.001007274 -0.000007277 0.000160384 13 1 -0.000057740 0.000001805 -0.000001627 14 6 -0.001656289 -0.000022582 0.000538738 15 1 -0.000149643 -0.000004175 0.000055244 16 1 -0.000169698 0.000000583 0.000063128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605369 RMS 0.000692968 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261354 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74793 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301481 0.733833 -0.263090 2 1 0 -1.844377 1.184187 -1.099742 3 6 0 -0.701249 1.506710 0.646433 4 1 0 -0.153744 1.119498 1.494475 5 1 0 -0.716281 2.585740 0.605335 6 6 0 1.909858 0.664230 -0.400084 7 1 0 2.286019 1.262634 0.417681 8 1 0 1.527510 1.258660 -1.219025 9 6 0 1.910117 -0.663664 -0.399943 10 1 0 2.286512 -1.261746 0.417950 11 1 0 1.528004 -1.258418 -1.218757 12 6 0 -1.301259 -0.734203 -0.263117 13 1 0 -1.844001 -1.184691 -1.099798 14 6 0 -0.700811 -1.506932 0.646389 15 1 0 -0.153442 -1.119585 1.494458 16 1 0 -0.715516 -2.585965 0.605251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.335983 2.111845 0.000000 4 H 2.134262 3.097158 1.081143 0.000000 5 H 2.127483 2.478758 1.079917 1.804684 0.000000 6 C 3.215013 3.854109 2.936468 2.838147 3.405830 7 H 3.689612 4.401011 3.005939 2.670659 3.286279 8 H 3.031905 3.374818 2.916989 3.195163 3.181828 9 C 3.505152 4.242699 3.553119 3.320844 4.297345 10 H 4.161712 5.034900 4.079616 3.575483 4.884161 11 H 3.590035 4.165746 4.011787 3.980501 4.810580 12 C 1.468036 2.162207 2.491783 2.800380 3.481154 13 H 2.162207 2.368878 3.405707 3.859599 4.288983 14 C 2.491783 3.405707 3.013642 2.813657 4.092907 15 H 2.800380 3.859599 2.813657 2.239083 3.851852 16 H 3.481153 4.288983 4.092907 3.851852 5.171705 6 7 8 9 10 6 C 0.000000 7 H 1.080890 0.000000 8 H 1.081758 1.803928 0.000000 9 C 1.327894 2.126131 2.124291 0.000000 10 H 2.126131 2.524380 3.099713 1.080890 0.000000 11 H 2.124291 3.099713 2.517078 1.081758 1.803928 12 C 3.505088 4.161659 3.589874 3.215063 3.689750 13 H 4.242588 5.034799 4.165485 3.854175 4.401208 14 C 3.553117 4.079700 4.011693 2.936470 3.006060 15 H 3.320917 3.575666 3.980532 2.838114 2.670666 16 H 4.297331 4.884271 4.810436 3.405819 3.286458 11 12 13 14 15 11 H 0.000000 12 C 3.031959 0.000000 13 H 3.374907 1.094322 0.000000 14 C 2.916872 1.335983 2.111845 0.000000 15 H 3.195007 2.134262 3.097158 1.081143 0.000000 16 H 3.181630 2.127483 2.478758 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823197 2.6637533 1.8766673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163923150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.737575810325E-01 A.U. after 10 cycles NFock= 9 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=1.34D-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=9.67D-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 -0.000922381 0.000003707 0.000145863 2 1 -0.000058202 -0.000000450 0.000002369 3 6 -0.001367772 -0.000006531 0.000422350 4 1 -0.000123914 -0.000000702 0.000043103 5 1 -0.000135027 -0.000002168 0.000049450 6 6 0.002231614 0.000006402 -0.000571214 7 1 0.000230775 -0.000002119 -0.000070726 8 1 0.000144938 -0.000002762 -0.000021226 9 6 0.002231643 -0.000005694 -0.000571144 10 1 0.000230780 0.000002199 -0.000070718 11 1 0.000144939 0.000002802 -0.000021214 12 6 -0.000922387 -0.000003985 0.000145848 13 1 -0.000058199 0.000000435 0.000002366 14 6 -0.001367848 0.000006082 0.000422338 15 1 -0.000123924 0.000000659 0.000043106 16 1 -0.000135035 0.000002124 0.000049448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231643 RMS 0.000589805 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393743 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00923 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310145 0.733856 -0.261730 2 1 0 -1.851270 1.184210 -1.099541 3 6 0 -0.713498 1.506580 0.650151 4 1 0 -0.166499 1.119283 1.498443 5 1 0 -0.730392 2.585642 0.610440 6 6 0 1.930246 0.664198 -0.405134 7 1 0 2.311246 1.262583 0.410417 8 1 0 1.542294 1.258716 -1.221372 9 6 0 1.930505 -0.663626 -0.404992 10 1 0 2.311740 -1.261686 0.410687 11 1 0 1.542787 -1.258470 -1.221103 12 6 0 -1.309922 -0.734228 -0.261758 13 1 0 -1.850893 -1.184715 -1.099597 14 6 0 -0.713061 -1.506806 0.650108 15 1 0 -0.166197 -1.119375 1.498426 16 1 0 -0.729627 -2.585871 0.610356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.335896 2.111841 0.000000 4 H 2.134172 3.097127 1.081113 0.000000 5 H 2.127418 2.478793 1.079925 1.804642 0.000000 6 C 3.244310 3.879752 2.968605 2.868282 3.435452 7 H 3.720995 4.428618 3.044024 2.709899 3.322959 8 H 3.054963 3.396567 2.941536 3.215091 3.206458 9 C 3.532038 4.265996 3.579647 3.346528 4.320789 10 H 4.189556 5.059036 4.107640 3.604704 4.908808 11 H 3.609568 4.183430 4.029630 3.996411 4.826913 12 C 1.468084 2.162254 2.491690 2.800220 3.481109 13 H 2.162254 2.368925 3.405636 3.859456 4.288979 14 C 2.491690 3.405636 3.013385 2.813315 4.092676 15 H 2.800220 3.859456 2.813316 2.238658 3.851491 16 H 3.481109 4.288979 4.092676 3.851490 5.171513 6 7 8 9 10 6 C 0.000000 7 H 1.080901 0.000000 8 H 1.081759 1.803895 0.000000 9 C 1.327824 2.126060 2.124284 0.000000 10 H 2.126060 2.524269 3.099692 1.080901 0.000000 11 H 2.124284 3.099692 2.517186 1.081759 1.803895 12 C 3.531974 4.189502 3.609408 3.244360 3.721133 13 H 4.265884 5.058933 4.183169 3.879818 4.428814 14 C 3.579645 4.107724 4.029537 2.968607 3.044146 15 H 3.346602 3.604887 3.996443 2.868252 2.709908 16 H 4.320775 4.908919 4.826770 3.435442 3.323138 11 12 13 14 15 11 H 0.000000 12 C 3.055016 0.000000 13 H 3.396656 1.094332 0.000000 14 C 2.941420 1.335896 2.111841 0.000000 15 H 3.214936 2.134172 3.097127 1.081113 0.000000 16 H 3.206260 2.127418 2.478794 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803962 2.6155706 1.8531948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276450667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.734514632897E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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=9.69D-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 -0.000838282 0.000001249 0.000133971 2 1 -0.000058150 0.000000216 0.000005550 3 6 -0.001125091 -0.000017247 0.000323826 4 1 -0.000100720 -0.000002618 0.000032309 5 1 -0.000107890 -0.000002531 0.000037857 6 6 0.001907069 0.000007992 -0.000459078 7 1 0.000203391 -0.000003049 -0.000064180 8 1 0.000119699 -0.000003769 -0.000010280 9 6 0.001907096 -0.000007390 -0.000459016 10 1 0.000203394 0.000003118 -0.000064172 11 1 0.000119700 0.000003804 -0.000010270 12 6 -0.000838284 -0.000001501 0.000133955 13 1 -0.000058146 -0.000000231 0.000005546 14 6 -0.001125158 0.000016879 0.000323816 15 1 -0.000100730 0.000002583 0.000032311 16 1 -0.000107897 0.000002496 0.000037854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907096 RMS 0.000501128 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828565 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27052 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319373 0.733873 -0.260238 2 1 0 -1.859289 1.184279 -1.098804 3 6 0 -0.725352 1.506356 0.653451 4 1 0 -0.178553 1.118891 1.501769 5 1 0 -0.743704 2.585445 0.614975 6 6 0 1.950737 0.664171 -0.409884 7 1 0 2.337647 1.262532 0.402918 8 1 0 1.556324 1.258761 -1.222977 9 6 0 1.950996 -0.663593 -0.409741 10 1 0 2.338141 -1.261626 0.403189 11 1 0 1.556818 -1.258512 -1.222707 12 6 0 -1.319151 -0.734248 -0.260266 13 1 0 -1.858912 -1.184786 -1.098860 14 6 0 -0.724916 -1.506586 0.653407 15 1 0 -0.178253 -1.118988 1.501753 16 1 0 -0.742940 -2.585679 0.614890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335821 2.111858 0.000000 4 H 2.134099 3.097116 1.081093 0.000000 5 H 2.127372 2.478877 1.079931 1.804600 0.000000 6 C 3.274274 3.906587 3.000235 2.897424 3.464338 7 H 3.754071 4.458202 3.082885 2.749431 3.360028 8 H 3.077663 3.418682 2.964512 3.233204 3.229286 9 C 3.559576 4.290421 3.605814 3.371365 4.343696 10 H 4.218953 5.084964 4.136345 3.634211 4.933820 11 H 3.628832 4.201472 4.046327 4.010777 4.842053 12 C 1.468121 2.162323 2.491542 2.799975 3.481027 13 H 2.162323 2.369065 3.405554 3.859250 4.289005 14 C 2.491542 3.405554 3.012941 2.812714 4.092254 15 H 2.799975 3.859250 2.812714 2.237879 3.850835 16 H 3.481027 4.289005 4.092254 3.850835 5.171124 6 7 8 9 10 6 C 0.000000 7 H 1.080917 0.000000 8 H 1.081767 1.803888 0.000000 9 C 1.327764 2.125998 2.124279 0.000000 10 H 2.125998 2.524158 3.099679 1.080917 0.000000 11 H 2.124279 3.099679 2.517273 1.081767 1.803889 12 C 3.559512 4.218899 3.628672 3.274324 3.754209 13 H 4.290309 5.084861 4.201210 3.906652 4.458398 14 C 3.605813 4.136429 4.046235 3.000238 3.083007 15 H 3.371440 3.634395 4.010810 2.897395 2.749442 16 H 4.343683 4.933930 4.841910 3.464329 3.360207 11 12 13 14 15 11 H 0.000000 12 C 3.077717 0.000000 13 H 3.418770 1.094334 0.000000 14 C 2.964398 1.335821 2.111858 0.000000 15 H 3.233051 2.134099 3.097116 1.081093 0.000000 16 H 3.229090 2.127372 2.478877 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794174 2.5684554 1.8298879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436490260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.731914453710E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-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 -0.000757585 -0.000000543 0.000123739 2 1 -0.000057537 0.000000442 0.000008030 3 6 -0.000921414 -0.000017666 0.000241203 4 1 -0.000080261 -0.000002822 0.000022911 5 1 -0.000086486 -0.000002234 0.000028138 6 6 0.001626418 0.000010181 -0.000364566 7 1 0.000179396 -0.000004476 -0.000060268 8 1 0.000097488 -0.000005252 0.000000793 9 6 0.001626443 -0.000009669 -0.000364510 10 1 0.000179397 0.000004537 -0.000060261 11 1 0.000097489 0.000005281 0.000000802 12 6 -0.000757583 0.000000316 0.000123721 13 1 -0.000057532 -0.000000457 0.000008026 14 6 -0.000921471 0.000017365 0.000241194 15 1 -0.000080271 0.000002794 0.000022913 16 1 -0.000086492 0.000002205 0.000028135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626443 RMS 0.000425198 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977869 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53180 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329162 0.733886 -0.258596 2 1 0 -1.868545 1.184361 -1.097467 3 6 0 -0.736775 1.506110 0.656279 4 1 0 -0.189708 1.118463 1.504324 5 1 0 -0.756300 2.585222 0.618871 6 6 0 1.971298 0.664149 -0.414294 7 1 0 2.365458 1.262483 0.395063 8 1 0 1.569261 1.258795 -1.223623 9 6 0 1.971558 -0.663563 -0.414150 10 1 0 2.365953 -1.261568 0.395336 11 1 0 1.569755 -1.258542 -1.223352 12 6 0 -1.328939 -0.734264 -0.258624 13 1 0 -1.868167 -1.184871 -1.097525 14 6 0 -0.736339 -1.506343 0.656235 15 1 0 -0.189410 -1.118564 1.504307 16 1 0 -0.755537 -2.585460 0.618786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335757 2.111883 0.000000 4 H 2.134043 3.097120 1.081079 0.000000 5 H 2.127337 2.478975 1.079937 1.804559 0.000000 6 C 3.304866 3.934684 3.031284 2.925311 3.492527 7 H 3.789050 4.490048 3.122729 2.789279 3.397809 8 H 3.099623 3.440925 2.985465 3.248902 3.249990 9 C 3.587731 4.316033 3.631579 3.395178 4.366114 10 H 4.250099 5.112926 4.165940 3.664125 4.959459 11 H 3.647498 4.219660 4.061575 4.023193 4.855805 12 C 1.468150 2.162396 2.491382 2.799720 3.480934 13 H 2.162396 2.369233 3.405474 3.859040 4.289040 14 C 2.491381 3.405474 3.012453 2.812058 4.091785 15 H 2.799720 3.859040 2.812058 2.237027 3.850116 16 H 3.480934 4.289040 4.091785 3.850115 5.170682 6 7 8 9 10 6 C 0.000000 7 H 1.080937 0.000000 8 H 1.081782 1.803909 0.000000 9 C 1.327712 2.125944 2.124277 0.000000 10 H 2.125944 2.524052 3.099674 1.080937 0.000000 11 H 2.124277 3.099674 2.517337 1.081782 1.803909 12 C 3.587667 4.250044 3.647338 3.304916 3.789188 13 H 4.315920 5.112821 4.219398 3.934749 4.490244 14 C 3.631579 4.166024 4.061484 3.031289 3.122852 15 H 3.395254 3.664308 4.023228 2.925284 2.789292 16 H 4.366101 4.959570 4.855662 3.492520 3.397988 11 12 13 14 15 11 H 0.000000 12 C 3.099677 0.000000 13 H 3.441013 1.094334 0.000000 14 C 2.985352 1.335757 2.111883 0.000000 15 H 3.248750 2.134043 3.097120 1.081079 0.000000 16 H 3.249795 2.127338 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792859 2.5224968 1.8067495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646389925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.729706544377E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-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 -0.000682126 -0.000001695 0.000114370 2 1 -0.000056380 0.000000427 0.000009995 3 6 -0.000750816 -0.000013669 0.000172560 4 1 -0.000062578 -0.000002238 0.000014774 5 1 -0.000069424 -0.000001686 0.000020162 6 6 0.001384761 0.000013463 -0.000285167 7 1 0.000158180 -0.000006728 -0.000059460 8 1 0.000078396 -0.000007520 0.000012749 9 6 0.001384786 -0.000013030 -0.000285117 10 1 0.000158180 0.000006779 -0.000059454 11 1 0.000078396 0.000007544 0.000012756 12 6 -0.000682120 0.000001492 0.000114351 13 1 -0.000056375 -0.000000443 0.000009990 14 6 -0.000750864 0.000013424 0.000172553 15 1 -0.000062587 0.000002216 0.000014777 16 1 -0.000069428 0.000001663 0.000020159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384786 RMS 0.000360485 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006561567 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79307 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339507 0.733895 -0.256798 2 1 0 -1.879144 1.184436 -1.095472 3 6 0 -0.747714 1.505885 0.658578 4 1 0 -0.199760 1.118083 1.505969 5 1 0 -0.768216 2.585017 0.622079 6 6 0 1.991880 0.664129 -0.418313 7 1 0 2.394979 1.262440 0.386683 8 1 0 1.580673 1.258816 -1.223028 9 6 0 1.992140 -0.663538 -0.418169 10 1 0 2.395475 -1.261515 0.386957 11 1 0 1.581168 -1.258561 -1.222755 12 6 0 -1.339285 -0.734277 -0.256826 13 1 0 -1.878765 -1.184949 -1.095530 14 6 0 -0.747279 -1.506122 0.658534 15 1 0 -0.199463 -1.118187 1.505953 16 1 0 -0.767453 -2.585259 0.621993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.335702 2.111908 0.000000 4 H 2.134003 3.097132 1.081071 0.000000 5 H 2.127310 2.479066 1.079944 1.804522 0.000000 6 C 3.336030 3.964100 3.061637 2.951647 3.519993 7 H 3.826201 4.524489 3.163813 2.829542 3.436630 8 H 3.120352 3.462967 3.003809 3.261468 3.268105 9 C 3.616453 4.342878 3.656854 3.417734 4.388028 10 H 4.283244 5.143213 4.196655 3.694579 4.985984 11 H 3.665146 4.237711 4.074956 4.033122 4.867865 12 C 1.468172 2.162460 2.491234 2.799500 3.480848 13 H 2.162460 2.369385 3.405402 3.858862 4.289073 14 C 2.491234 3.405402 3.012008 2.811472 4.091356 15 H 2.799500 3.858862 2.811472 2.236270 3.849472 16 H 3.480848 4.289073 4.091356 3.849472 5.170277 6 7 8 9 10 6 C 0.000000 7 H 1.080964 0.000000 8 H 1.081808 1.803961 0.000000 9 C 1.327667 2.125901 2.124276 0.000000 10 H 2.125901 2.523955 3.099681 1.080964 0.000000 11 H 2.124276 3.099681 2.517377 1.081808 1.803961 12 C 3.616390 4.283189 3.664986 3.336079 3.826338 13 H 4.342765 5.143108 4.237447 3.964164 4.524683 14 C 3.656854 4.196740 4.074864 3.061642 3.163935 15 H 3.417811 3.694764 4.033158 2.951622 2.829558 16 H 4.388016 4.986094 4.867722 3.519987 3.436809 11 12 13 14 15 11 H 0.000000 12 C 3.120406 0.000000 13 H 3.463053 1.094335 0.000000 14 C 3.003697 1.335702 2.111908 0.000000 15 H 3.261318 2.134003 3.097132 1.081071 0.000000 16 H 3.267911 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799892 2.4778017 1.7838152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9913291235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000340 0.000000 -0.000033 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) = 0.727830046268E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-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=1.97D-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=4.86D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 -0.000612991 -0.000002164 0.000105513 2 1 -0.000054716 0.000000285 0.000011680 3 6 -0.000608315 -0.000009080 0.000115885 4 1 -0.000047609 -0.000001443 0.000007652 5 1 -0.000055682 -0.000001158 0.000013770 6 6 0.001177673 0.000018606 -0.000218614 7 1 0.000138903 -0.000010311 -0.000062595 8 1 0.000062743 -0.000011067 0.000026697 9 6 0.001177702 -0.000018238 -0.000218571 10 1 0.000138901 0.000010353 -0.000062592 11 1 0.000062743 0.000011089 0.000026702 12 6 -0.000612988 0.000001981 0.000105496 13 1 -0.000054715 -0.000000300 0.000011677 14 6 -0.000608352 0.000008882 0.000115878 15 1 -0.000047613 0.000001427 0.000007654 16 1 -0.000055686 0.000001139 0.000013768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177702 RMS 0.000305667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011451731 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05433 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350404 0.733902 -0.254846 2 1 0 -1.891184 1.184495 -1.092760 3 6 0 -0.758094 1.505700 0.660290 4 1 0 -0.208495 1.117783 1.506560 5 1 0 -0.779438 2.584849 0.624559 6 6 0 2.012407 0.664113 -0.421881 7 1 0 2.426566 1.262403 0.377546 8 1 0 1.590024 1.258823 -1.220824 9 6 0 2.012667 -0.663515 -0.421736 10 1 0 2.427063 -1.261468 0.377821 11 1 0 1.590519 -1.258565 -1.220550 12 6 0 -1.350181 -0.734287 -0.254874 13 1 0 -1.890805 -1.185011 -1.092819 14 6 0 -0.757660 -1.505940 0.660246 15 1 0 -0.208200 -1.117890 1.506544 16 1 0 -0.778676 -2.585094 0.624473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.335655 2.111930 0.000000 4 H 2.133980 3.097152 1.081069 0.000000 5 H 2.127289 2.479144 1.079951 1.804490 0.000000 6 C 3.367680 3.994858 3.091122 2.976089 3.546640 7 H 3.865842 4.561889 3.206431 2.870390 3.476829 8 H 3.139231 3.484355 3.018807 3.270044 3.283007 9 C 3.645665 4.370980 3.681493 3.438737 4.409360 10 H 4.318683 5.176156 4.228739 3.725728 5.013649 11 H 3.681241 4.255247 4.085915 4.039878 4.877802 12 C 1.468189 2.162512 2.491110 2.799332 3.480777 13 H 2.162512 2.369506 3.405341 3.858729 4.289098 14 C 2.491110 3.405340 3.011640 2.811005 4.091002 15 H 2.799332 3.858729 2.811005 2.235673 3.848959 16 H 3.480777 4.289098 4.091002 3.848958 5.169943 6 7 8 9 10 6 C 0.000000 7 H 1.081000 0.000000 8 H 1.081849 1.804052 0.000000 9 C 1.327629 2.125871 2.124277 0.000000 10 H 2.125870 2.523871 3.099704 1.081000 0.000000 11 H 2.124277 3.099704 2.517388 1.081849 1.804052 12 C 3.645602 4.318628 3.681080 3.367730 3.865979 13 H 4.370867 5.176051 4.254982 3.994922 4.562084 14 C 3.681494 4.228823 4.085824 3.091129 3.206554 15 H 3.438815 3.725912 4.039914 2.976066 2.870408 16 H 4.409348 5.013760 4.877659 3.546635 3.477008 11 12 13 14 15 11 H 0.000000 12 C 3.139286 0.000000 13 H 3.484442 1.094338 0.000000 14 C 3.018697 1.335655 2.111930 0.000000 15 H 3.269896 2.133980 3.097152 1.081069 0.000000 16 H 3.282815 2.127289 2.479144 1.079951 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815960 2.4345119 1.7611577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7250128232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.726230765750E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.58D-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 -0.000550667 -0.000001797 0.000097322 2 1 -0.000052600 0.000000047 0.000013368 3 6 -0.000489816 -0.000005877 0.000069048 4 1 -0.000035229 -0.000000687 0.000001218 5 1 -0.000044538 -0.000000787 0.000008743 6 6 0.001001250 0.000026766 -0.000162910 7 1 0.000120362 -0.000016006 -0.000071046 8 1 0.000051243 -0.000016660 0.000044248 9 6 0.001001275 -0.000026456 -0.000162867 10 1 0.000120358 0.000016039 -0.000071044 11 1 0.000051239 0.000016682 0.000044251 12 6 -0.000550655 0.000001634 0.000097302 13 1 -0.000052592 -0.000000061 0.000013361 14 6 -0.000489851 0.000005717 0.000069044 15 1 -0.000035240 0.000000674 0.000001224 16 1 -0.000044539 0.000000772 0.000008739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001275 RMS 0.000259656 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020480036 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31556 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361831 0.733907 -0.252752 2 1 0 -1.904744 1.184536 -1.089273 3 6 0 -0.767821 1.505554 0.661351 4 1 0 -0.215692 1.117561 1.505943 5 1 0 -0.789914 2.584718 0.626282 6 6 0 2.032766 0.664100 -0.424924 7 1 0 2.460609 1.262375 0.367343 8 1 0 1.596671 1.258813 -1.216549 9 6 0 2.033027 -0.663496 -0.424778 10 1 0 2.461107 -1.261428 0.367620 11 1 0 1.597167 -1.258554 -1.216273 12 6 0 -1.361608 -0.734295 -0.252781 13 1 0 -1.904362 -1.185056 -1.089334 14 6 0 -0.767387 -1.505797 0.661307 15 1 0 -0.215399 -1.117671 1.505930 16 1 0 -0.789152 -2.584967 0.626195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.335616 2.111949 0.000000 4 H 2.133971 3.097181 1.081074 0.000000 5 H 2.127273 2.479210 1.079960 1.804462 0.000000 6 C 3.399677 4.026933 3.119506 2.998239 3.572300 7 H 3.908305 4.602618 3.250898 2.912039 3.518742 8 H 3.155498 3.504514 3.029556 3.273618 3.293909 9 C 3.675240 4.400319 3.705293 3.457829 4.429967 10 H 4.356728 5.212094 4.262445 3.757741 5.042706 11 H 3.695124 4.271790 4.093767 4.042628 4.885069 12 C 1.468202 2.162551 2.491012 2.799215 3.480723 13 H 2.162551 2.369593 3.405291 3.858642 4.289117 14 C 2.491012 3.405291 3.011351 2.810656 4.090727 15 H 2.799215 3.858642 2.810656 2.235232 3.848575 16 H 3.480723 4.289117 4.090727 3.848575 5.169684 6 7 8 9 10 6 C 0.000000 7 H 1.081050 0.000000 8 H 1.081911 1.804194 0.000000 9 C 1.327596 2.125855 2.124283 0.000000 10 H 2.125855 2.523803 3.099751 1.081050 0.000000 11 H 2.124283 3.099751 2.517367 1.081911 1.804194 12 C 3.675175 4.356672 3.694961 3.399726 3.908441 13 H 4.400203 5.211986 4.271523 4.026995 4.602810 14 C 3.705294 4.262529 4.093676 3.119514 3.251022 15 H 3.457910 3.757927 4.042667 2.998220 2.912061 16 H 4.429955 5.042816 4.884925 3.572294 3.518920 11 12 13 14 15 11 H 0.000000 12 C 3.155552 0.000000 13 H 3.504599 1.094344 0.000000 14 C 3.029447 1.335616 2.111949 0.000000 15 H 3.273473 2.133971 3.097181 1.081074 0.000000 16 H 3.293717 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842395 2.3928250 1.7388907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4676368793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.724859989830E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000495225 -0.000000478 0.000090212 2 1 -0.000050020 -0.000000309 0.000015341 3 6 -0.000392040 -0.000004769 0.000030002 4 1 -0.000025334 -0.000000005 -0.000004858 5 1 -0.000035481 -0.000000609 0.000004818 6 6 0.000852094 0.000039643 -0.000116329 7 1 0.000100826 -0.000024960 -0.000086815 8 1 0.000045178 -0.000025421 0.000067625 9 6 0.000852127 -0.000039380 -0.000116290 10 1 0.000100817 0.000024980 -0.000086816 11 1 0.000045171 0.000025447 0.000067626 12 6 -0.000495204 0.000000334 0.000090185 13 1 -0.000050014 0.000000294 0.000015332 14 6 -0.000392072 0.000004640 0.000030002 15 1 -0.000025340 -0.000000003 -0.000004849 16 1 -0.000035482 0.000000597 0.000004815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852127 RMS 0.000221684 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036654690 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57676 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373736 0.733910 -0.250535 2 1 0 -1.919845 1.184564 -1.084971 3 6 0 -0.776778 1.505441 0.661696 4 1 0 -0.221137 1.117402 1.503977 5 1 0 -0.799559 2.584619 0.627216 6 6 0 2.052796 0.664089 -0.427362 7 1 0 2.497469 1.262356 0.355686 8 1 0 1.599909 1.258783 -1.209641 9 6 0 2.053057 -0.663478 -0.427215 10 1 0 2.497966 -1.261398 0.355964 11 1 0 1.600405 -1.258524 -1.209363 12 6 0 -1.373512 -0.734301 -0.250565 13 1 0 -1.919460 -1.185088 -1.085034 14 6 0 -0.776345 -1.505688 0.661652 15 1 0 -0.220847 -1.117514 1.503965 16 1 0 -0.798797 -2.584871 0.627128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.335584 2.111968 0.000000 4 H 2.133978 3.097220 1.081087 0.000000 5 H 2.127263 2.479270 1.079969 1.804441 0.000000 6 C 3.431801 4.060199 3.146491 3.017669 3.596734 7 H 3.953857 4.646956 3.297487 2.954725 3.562653 8 H 3.168271 3.522743 3.035026 3.271072 3.299898 9 C 3.704972 4.430785 3.727990 3.474622 4.449649 10 H 4.397632 5.251293 4.298002 3.790797 5.073371 11 H 3.706030 4.286760 4.097727 4.040452 4.889028 12 C 1.468211 2.162581 2.490935 2.799141 3.480682 13 H 2.162581 2.369652 3.405251 3.858593 4.289134 14 C 2.490935 3.405251 3.011129 2.810403 4.090517 15 H 2.799141 3.858593 2.810403 2.234916 3.848296 16 H 3.480682 4.289134 4.090517 3.848296 5.169489 6 7 8 9 10 6 C 0.000000 7 H 1.081120 0.000000 8 H 1.082002 1.804404 0.000000 9 C 1.327567 2.125859 2.124294 0.000000 10 H 2.125858 2.523754 3.099828 1.081120 0.000000 11 H 2.124294 3.099829 2.517307 1.082002 1.804404 12 C 3.704907 4.397576 3.705866 3.431850 3.953992 13 H 4.430666 5.251182 4.286489 4.060258 4.647145 14 C 3.727991 4.298086 4.097636 3.146501 3.297611 15 H 3.474705 3.790984 4.040494 3.017655 2.954751 16 H 4.449637 5.073480 4.888884 3.596729 3.562830 11 12 13 14 15 11 H 0.000000 12 C 3.168326 0.000000 13 H 3.522826 1.094353 0.000000 14 C 3.034919 1.335584 2.111968 0.000000 15 H 3.270931 2.133978 3.097220 1.081087 0.000000 16 H 3.299707 2.127263 2.479270 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880866 2.3530095 1.7171725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2218299161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.723673399909E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.49D-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 -0.000446484 0.000001985 0.000084703 2 1 -0.000046992 -0.000000823 0.000017857 3 6 -0.000312342 -0.000005847 -0.000003101 4 1 -0.000017794 0.000000665 -0.000010887 5 1 -0.000028153 -0.000000616 0.000001754 6 6 0.000727309 0.000059390 -0.000077428 7 1 0.000077902 -0.000038625 -0.000112369 8 1 0.000046549 -0.000038790 0.000099472 9 6 0.000727346 -0.000059166 -0.000077390 10 1 0.000077890 0.000038630 -0.000112374 11 1 0.000046537 0.000038824 0.000099468 12 6 -0.000446457 -0.000002114 0.000084673 13 1 -0.000046985 0.000000808 0.000017845 14 6 -0.000312372 0.000005743 -0.000003097 15 1 -0.000017802 -0.000000670 -0.000010876 16 1 -0.000028152 0.000000607 0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727346 RMS 0.000191501 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064389396 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83792 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386019 0.733912 -0.248222 2 1 0 -1.936422 1.184581 -1.079838 3 6 0 -0.784845 1.505354 0.661275 4 1 0 -0.224658 1.117288 1.500553 5 1 0 -0.808274 2.584544 0.627338 6 6 0 2.072285 0.664080 -0.429120 7 1 0 2.537361 1.262348 0.342117 8 1 0 1.599074 1.258731 -1.199487 9 6 0 2.072547 -0.663463 -0.428973 10 1 0 2.537860 -1.261377 0.342396 11 1 0 1.599571 -1.258472 -1.199208 12 6 0 -1.385794 -0.734307 -0.248252 13 1 0 -1.936034 -1.185109 -1.079905 14 6 0 -0.784413 -1.505603 0.661231 15 1 0 -0.224372 -1.117401 1.500543 16 1 0 -0.807512 -2.584799 0.627249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.335559 2.111989 0.000000 4 H 2.133998 3.097270 1.081107 0.000000 5 H 2.127260 2.479328 1.079978 1.804425 0.000000 6 C 3.463736 4.094397 3.171733 3.033971 3.619656 7 H 4.002581 4.694970 3.346337 2.998628 3.608716 8 H 3.176653 3.538297 3.034193 3.261322 3.300060 9 C 3.734569 4.462143 3.749279 3.488739 4.468163 10 H 4.441490 5.293832 4.335534 3.825034 5.105773 11 H 3.713181 4.299535 4.097020 4.032463 4.889046 12 C 1.468218 2.162604 2.490875 2.799100 3.480655 13 H 2.162604 2.369690 3.405222 3.858575 4.289150 14 C 2.490875 3.405222 3.010957 2.810222 4.090358 15 H 2.799100 3.858576 2.810222 2.234690 3.848094 16 H 3.480655 4.289150 4.090358 3.848094 5.169344 6 7 8 9 10 6 C 0.000000 7 H 1.081216 0.000000 8 H 1.082129 1.804699 0.000000 9 C 1.327543 2.125884 2.124311 0.000000 10 H 2.125884 2.523725 3.099946 1.081216 0.000000 11 H 2.124311 3.099946 2.517203 1.082129 1.804699 12 C 3.734502 4.441432 3.713016 3.463784 4.002715 13 H 4.462022 5.293719 4.299261 4.094453 4.695155 14 C 3.749281 4.335617 4.096929 3.171744 3.346461 15 H 3.488826 3.825223 4.032509 3.033963 2.998660 16 H 4.468149 5.105881 4.888900 3.619651 3.608892 11 12 13 14 15 11 H 0.000000 12 C 3.176708 0.000000 13 H 3.538378 1.094364 0.000000 14 C 3.034088 1.335559 2.111989 0.000000 15 H 3.261185 2.133998 3.097270 1.081107 0.000000 16 H 3.299870 2.127260 2.479328 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933032 2.3153977 1.6962024 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907876482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.722630320458E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000404192 0.000005612 0.000081135 2 1 -0.000043535 -0.000001521 0.000021052 3 6 -0.000248528 -0.000008902 -0.000031651 4 1 -0.000012458 0.000001384 -0.000017041 5 1 -0.000022274 -0.000000778 -0.000000654 6 6 0.000624378 0.000088084 -0.000045061 7 1 0.000048724 -0.000058402 -0.000149763 8 1 0.000057881 -0.000058157 0.000141987 9 6 0.000624425 -0.000087892 -0.000045020 10 1 0.000048702 0.000058388 -0.000149773 11 1 0.000057860 0.000058204 0.000141977 12 6 -0.000404157 -0.000005725 0.000081098 13 1 -0.000043529 0.000001506 0.000021035 14 6 -0.000248558 0.000008816 -0.000031640 15 1 -0.000012464 -0.000001386 -0.000017024 16 1 -0.000022274 0.000000770 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624425 RMS 0.000169664 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106063617 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09904 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398527 0.733913 -0.245846 2 1 0 -1.954282 1.184589 -1.073910 3 6 0 -0.791924 1.505287 0.660067 4 1 0 -0.226188 1.117208 1.495645 5 1 0 -0.815978 2.584489 0.626652 6 6 0 2.090995 0.664072 -0.430150 7 1 0 2.580219 1.262350 0.326169 8 1 0 1.593743 1.258654 -1.185516 9 6 0 2.091258 -0.663450 -0.430003 10 1 0 2.580718 -1.261366 0.326449 11 1 0 1.594240 -1.258396 -1.185237 12 6 0 -1.398301 -0.734311 -0.245878 13 1 0 -1.953889 -1.185123 -1.073981 14 6 0 -0.791493 -1.505538 0.660024 15 1 0 -0.225907 -1.117321 1.495639 16 1 0 -0.815214 -2.584747 0.626561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.335539 2.112014 0.000000 4 H 2.134031 3.097332 1.081135 0.000000 5 H 2.127264 2.479389 1.079988 1.804416 0.000000 6 C 3.495084 4.129120 3.194908 3.046860 3.640786 7 H 4.054241 4.746363 3.397330 3.043790 3.656842 8 H 3.179939 3.550552 3.026287 3.243575 3.293713 9 C 3.763660 4.494025 3.768873 3.499916 4.485270 10 H 4.488101 5.339469 4.374972 3.860486 5.139871 11 H 3.715966 4.309592 4.091072 4.018032 4.884655 12 C 1.468224 2.162622 2.490829 2.799085 3.480639 13 H 2.162621 2.369713 3.405201 3.858582 4.289169 14 C 2.490829 3.405201 3.010825 2.810094 4.090237 15 H 2.799085 3.858582 2.810094 2.234529 3.847951 16 H 3.480639 4.289169 4.090237 3.847951 5.169236 6 7 8 9 10 6 C 0.000000 7 H 1.081339 0.000000 8 H 1.082296 1.805087 0.000000 9 C 1.327522 2.125932 2.124336 0.000000 10 H 2.125931 2.523717 3.100106 1.081339 0.000000 11 H 2.124336 3.100107 2.517050 1.082296 1.805087 12 C 3.763592 4.488042 3.715798 3.495132 4.054373 13 H 4.493899 5.339352 4.309312 4.129172 4.746543 14 C 3.768876 4.375055 4.090981 3.194921 3.397455 15 H 3.500009 3.860679 4.018081 3.046858 3.043830 16 H 4.485256 5.139977 4.884509 3.640781 3.657015 11 12 13 14 15 11 H 0.000000 12 C 3.179994 0.000000 13 H 3.550629 1.094378 0.000000 14 C 3.026184 1.335539 2.112014 0.000000 15 H 3.243445 2.134031 3.097332 1.081135 0.000000 16 H 3.293523 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000076 2.2803279 1.6761950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778057726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.721693685823E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 -0.000368045 0.000010183 0.000079475 2 1 -0.000039767 -0.000002371 0.000024812 3 6 -0.000198658 -0.000013444 -0.000056393 4 1 -0.000009065 0.000002161 -0.000023220 5 1 -0.000017635 -0.000001049 -0.000002554 6 6 0.000541010 0.000126404 -0.000018379 7 1 0.000010837 -0.000084744 -0.000198804 8 1 0.000081316 -0.000083972 0.000195074 9 6 0.000541072 -0.000126237 -0.000018337 10 1 0.000010806 0.000084702 -0.000198819 11 1 0.000081285 0.000084042 0.000195058 12 6 -0.000368000 -0.000010280 0.000079428 13 1 -0.000039761 0.000002354 0.000024787 14 6 -0.000198693 0.000013370 -0.000056374 15 1 -0.000009070 -0.000002159 -0.000023195 16 1 -0.000017633 0.000001042 -0.000002559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541072 RMS 0.000157506 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169525355 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36014 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411076 0.733913 -0.243445 2 1 0 -1.973106 1.184592 -1.067281 3 6 0 -0.797982 1.505235 0.658112 4 1 0 -0.225820 1.117152 1.489347 5 1 0 -0.822644 2.584451 0.625205 6 6 0 2.108724 0.664066 -0.430456 7 1 0 2.625583 1.262363 0.307448 8 1 0 1.583950 1.258549 -1.167344 9 6 0 2.108986 -0.663438 -0.430308 10 1 0 2.626083 -1.261366 0.307729 11 1 0 1.584448 -1.258294 -1.167063 12 6 0 -1.410848 -0.734316 -0.243479 13 1 0 -1.972705 -1.185132 -1.067358 14 6 0 -0.797552 -1.505489 0.658069 15 1 0 -0.225546 -1.117266 1.489346 16 1 0 -0.821879 -2.584710 0.625113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.335525 2.112039 0.000000 4 H 2.134074 3.097403 1.081170 0.000000 5 H 2.127274 2.479451 1.079999 1.804412 0.000000 6 C 3.525456 4.163871 3.215817 3.056309 3.659947 7 H 4.108206 4.800403 3.450036 3.090060 3.706637 8 H 3.177894 3.559231 3.011103 3.217648 3.280692 9 C 3.791879 4.525973 3.786590 3.508119 4.500816 10 H 4.536914 5.387570 4.416002 3.897040 5.175405 11 H 3.714179 4.316693 4.079746 3.997040 4.875756 12 C 1.468229 2.162636 2.490795 2.799091 3.480633 13 H 2.162636 2.369724 3.405186 3.858609 4.289191 14 C 2.490795 3.405186 3.010724 2.810008 4.090148 15 H 2.799091 3.858609 2.810008 2.234419 3.847853 16 H 3.480633 4.289191 4.090148 3.847853 5.169161 6 7 8 9 10 6 C 0.000000 7 H 1.081483 0.000000 8 H 1.082498 1.805554 0.000000 9 C 1.327504 2.125998 2.124364 0.000000 10 H 2.125998 2.523729 3.100299 1.081483 0.000000 11 H 2.124364 3.100300 2.516843 1.082498 1.805554 12 C 3.791809 4.536852 3.714007 3.525502 4.108336 13 H 4.525841 5.387446 4.316406 4.163916 4.800576 14 C 3.786594 4.416084 4.079655 3.215833 3.450161 15 H 3.508219 3.897237 3.997096 3.056317 3.090109 16 H 4.500800 5.175508 4.875608 3.659941 3.706807 11 12 13 14 15 11 H 0.000000 12 C 3.177949 0.000000 13 H 3.559302 1.094393 0.000000 14 C 3.011003 1.335525 2.112039 0.000000 15 H 3.217526 2.134074 3.097403 1.081170 0.000000 16 H 3.280501 2.127274 2.479451 1.079999 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082230 2.2480295 1.6573231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853679232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.720831013371E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000337687 0.000015102 0.000079206 2 1 -0.000035930 -0.000003269 0.000028704 3 6 -0.000160874 -0.000018634 -0.000077319 4 1 -0.000007204 0.000002926 -0.000028983 5 1 -0.000014058 -0.000001360 -0.000004039 6 6 0.000474974 0.000172030 0.000003163 7 1 -0.000036209 -0.000116071 -0.000255102 8 1 0.000116982 -0.000114677 0.000254390 9 6 0.000475051 -0.000171884 0.000003214 10 1 -0.000036254 0.000115999 -0.000255126 11 1 0.000116938 0.000114774 0.000254365 12 6 -0.000337624 -0.000015181 0.000079139 13 1 -0.000035922 0.000003249 0.000028663 14 6 -0.000160917 0.000018565 -0.000077287 15 1 -0.000007210 -0.000002921 -0.000028942 16 1 -0.000014054 0.000001352 -0.000004047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475051 RMS 0.000155802 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248238387 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62126 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423492 0.733914 -0.241049 2 1 0 -1.992504 1.184591 -1.060101 3 6 0 -0.803087 1.505197 0.655509 4 1 0 -0.223837 1.117120 1.481875 5 1 0 -0.828343 2.584425 0.623101 6 6 0 2.125379 0.664060 -0.430109 7 1 0 2.672646 1.262385 0.285734 8 1 0 1.570314 1.258419 -1.144895 9 6 0 2.125642 -0.663428 -0.429961 10 1 0 2.673147 -1.261375 0.286016 11 1 0 1.570813 -1.258166 -1.144614 12 6 0 -1.423261 -0.734320 -0.241085 13 1 0 -1.992090 -1.185136 -1.060187 14 6 0 -0.802660 -1.505452 0.655467 15 1 0 -0.223576 -1.117233 1.481883 16 1 0 -0.827576 -2.584687 0.623006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.335514 2.112065 0.000000 4 H 2.134124 3.097479 1.081210 0.000000 5 H 2.127287 2.479511 1.080010 1.804413 0.000000 6 C 3.554590 4.198190 3.234500 3.062640 3.677163 7 H 4.163548 4.856022 3.503772 3.137112 3.757464 8 H 3.170950 3.564592 2.989212 3.184159 3.261543 9 C 3.818979 4.557562 3.802451 3.513619 4.514811 10 H 4.587094 5.437194 4.458100 3.934442 5.211933 11 H 3.708190 4.321045 4.063499 3.970038 4.862744 12 C 1.468234 2.162647 2.490770 2.799114 3.480635 13 H 2.162647 2.369727 3.405177 3.858650 4.289214 14 C 2.490770 3.405177 3.010649 2.809959 4.090086 15 H 2.799114 3.858650 2.809959 2.234353 3.847795 16 H 3.480635 4.289214 4.090086 3.847795 5.169112 6 7 8 9 10 6 C 0.000000 7 H 1.081631 0.000000 8 H 1.082718 1.806060 0.000000 9 C 1.327488 2.126074 2.124386 0.000000 10 H 2.126074 2.523761 3.100502 1.081631 0.000000 11 H 2.124386 3.100502 2.516585 1.082718 1.806060 12 C 3.818906 4.587028 3.708015 3.554632 4.163674 13 H 4.557420 5.437061 4.320747 4.198223 4.856183 14 C 3.802456 4.458181 4.063409 3.234518 3.503898 15 H 3.513731 3.934649 3.970104 3.062664 3.137177 16 H 4.514792 5.212031 4.862593 3.677155 3.757629 11 12 13 14 15 11 H 0.000000 12 C 3.171003 0.000000 13 H 3.564651 1.094408 0.000000 14 C 2.989117 1.335514 2.112065 0.000000 15 H 3.184051 2.134124 3.097478 1.081210 0.000000 16 H 3.261351 2.127287 2.479511 1.080010 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178481 2.2184942 1.6396470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140775248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.720016236885E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 -0.000312606 0.000019571 0.000079495 2 1 -0.000032323 -0.000004068 0.000032085 3 6 -0.000133378 -0.000023436 -0.000093822 4 1 -0.000006398 0.000003572 -0.000033668 5 1 -0.000011389 -0.000001637 -0.000005168 6 6 0.000424007 0.000219337 0.000019831 7 1 -0.000089689 -0.000148578 -0.000310142 8 1 0.000161767 -0.000146463 0.000311421 9 6 0.000424104 -0.000219206 0.000019886 10 1 -0.000089745 0.000148470 -0.000310173 11 1 0.000161709 0.000146591 0.000311388 12 6 -0.000312522 -0.000019623 0.000079396 13 1 -0.000032322 0.000004040 0.000032020 14 6 -0.000133432 0.000023358 -0.000093767 15 1 -0.000006394 -0.000003559 -0.000033602 16 1 -0.000011386 0.000001629 -0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424104 RMS 0.000162554 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333056573 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88241 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435668 0.733915 -0.238677 2 1 0 -2.012107 1.184586 -1.052542 3 6 0 -0.807417 1.505171 0.652410 4 1 0 -0.220679 1.117109 1.473539 5 1 0 -0.833246 2.584413 0.620486 6 6 0 2.141036 0.664055 -0.429243 7 1 0 2.720428 1.262415 0.261034 8 1 0 1.553968 1.258265 -1.118455 9 6 0 2.141299 -0.663418 -0.429094 10 1 0 2.720929 -1.261392 0.261317 11 1 0 1.554468 -1.258015 -1.118174 12 6 0 -1.435433 -0.734325 -0.238716 13 1 0 -2.011677 -1.185137 -1.052641 14 6 0 -0.806992 -1.505427 0.652370 15 1 0 -0.220433 -1.117222 1.473558 16 1 0 -0.832475 -2.584676 0.620388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094424 0.000000 3 C 1.335504 2.112087 0.000000 4 H 2.134178 3.097555 1.081252 0.000000 5 H 2.127303 2.479567 1.080023 1.804416 0.000000 6 C 3.582458 4.231791 3.251280 3.066518 3.692703 7 H 4.219260 4.912070 3.557779 3.184555 3.808606 8 H 3.160202 3.567445 2.961936 3.144476 3.237495 9 C 3.844931 4.588528 3.816721 3.516992 4.527465 10 H 4.637730 5.487319 4.500672 3.972381 5.248941 11 H 3.698947 4.323317 4.043348 3.938189 4.846480 12 C 1.468240 2.162657 2.490753 2.799152 3.480643 13 H 2.162657 2.369723 3.405172 3.858704 4.289238 14 C 2.490753 3.405172 3.010598 2.809943 4.090049 15 H 2.799152 3.858704 2.809943 2.234331 3.847775 16 H 3.480643 4.289238 4.090049 3.847775 5.169089 6 7 8 9 10 6 C 0.000000 7 H 1.081763 0.000000 8 H 1.082935 1.806554 0.000000 9 C 1.327473 2.126146 2.124392 0.000000 10 H 2.126146 2.523807 3.100684 1.081763 0.000000 11 H 2.124392 3.100684 2.516280 1.082935 1.806554 12 C 3.844853 4.637660 3.698766 3.582497 4.219381 13 H 4.588372 5.487173 4.323005 4.231809 4.912215 14 C 3.816728 4.500754 4.043260 3.251302 3.557907 15 H 3.517121 3.972600 3.938270 3.066563 3.184639 16 H 4.527443 5.249034 4.846326 3.692692 3.808764 11 12 13 14 15 11 H 0.000000 12 C 3.160253 0.000000 13 H 3.567491 1.094424 0.000000 14 C 2.961846 1.335504 2.112087 0.000000 15 H 3.144387 2.134178 3.097555 1.081252 0.000000 16 H 3.237301 2.127303 2.479567 1.080023 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286641 2.1914089 1.6230718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620190084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.719231686338E-01 A.U. after 11 cycles NFock= 10 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=1.22D-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 -0.000291963 0.000022890 0.000079499 2 1 -0.000029181 -0.000004635 0.000034383 3 6 -0.000114617 -0.000026980 -0.000105072 4 1 -0.000006211 0.000003997 -0.000036687 5 1 -0.000009524 -0.000001820 -0.000005948 6 6 0.000385873 0.000261298 0.000031666 7 1 -0.000144239 -0.000177507 -0.000354327 8 1 0.000209851 -0.000174568 0.000356528 9 6 0.000385988 -0.000261178 0.000031729 10 1 -0.000144309 0.000177370 -0.000354368 11 1 0.000209780 0.000174723 0.000356485 12 6 -0.000291857 -0.000022920 0.000079369 13 1 -0.000029183 0.000004601 0.000034296 14 6 -0.000114684 0.000026895 -0.000104994 15 1 -0.000006203 -0.000003979 -0.000036599 16 1 -0.000009520 0.000001811 -0.000005961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385988 RMS 0.000172989 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420091829 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 -1.435302 0.733915 -0.238802 2 1 0 -2.011434 1.184589 -1.052833 3 6 0 -0.807367 1.505169 0.652462 4 1 0 -0.220962 1.117107 1.473780 5 1 0 -0.833168 2.584412 0.620527 6 6 0 2.140646 0.664056 -0.429179 7 1 0 2.721000 1.262406 0.259087 8 1 0 1.552618 1.258244 -1.116393 9 6 0 2.140909 -0.663419 -0.429030 10 1 0 2.721501 -1.261384 0.259369 11 1 0 1.553117 -1.257994 -1.116112 12 6 0 -1.435067 -0.734325 -0.238841 13 1 0 -2.011004 -1.185140 -1.052933 14 6 0 -0.806942 -1.505425 0.652422 15 1 0 -0.220716 -1.117220 1.473799 16 1 0 -0.832397 -2.584675 0.620429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.335472 2.112009 0.000000 4 H 2.134102 3.097437 1.081215 0.000000 5 H 2.127286 2.479506 1.080024 1.804389 0.000000 6 C 3.581693 4.230800 3.250876 3.066545 3.692318 7 H 4.219247 4.911530 3.558518 3.186179 3.809258 8 H 3.157966 3.565380 2.959619 3.142372 3.235364 9 C 3.844219 4.587616 3.816377 3.517015 4.527152 10 H 4.637716 5.486833 4.501249 3.973676 5.249405 11 H 3.697029 4.321602 4.041634 3.936496 4.845034 12 C 1.468241 2.162641 2.490735 2.799093 3.480634 13 H 2.162641 2.369728 3.405124 3.858609 4.289205 14 C 2.490735 3.405124 3.010594 2.809924 4.090045 15 H 2.799093 3.858609 2.809924 2.234326 3.847758 16 H 3.480634 4.289205 4.090045 3.847759 5.169086 6 7 8 9 10 6 C 0.000000 7 H 1.080992 0.000000 8 H 1.082174 1.804738 0.000000 9 C 1.327475 2.125749 2.123992 0.000000 10 H 2.125749 2.523789 3.099602 1.080992 0.000000 11 H 2.123992 3.099602 2.516238 1.082174 1.804738 12 C 3.844141 4.637646 3.696849 3.581732 4.219368 13 H 4.587460 5.486687 4.321290 4.230819 4.911676 14 C 3.816384 4.501331 4.041546 3.250899 3.558646 15 H 3.517143 3.973894 3.936577 3.066589 3.186262 16 H 4.527130 5.249497 4.844880 3.692308 3.809417 11 12 13 14 15 11 H 0.000000 12 C 3.158018 0.000000 13 H 3.565426 1.094387 0.000000 14 C 2.959530 1.335472 2.112009 0.000000 15 H 3.142283 2.134102 3.097437 1.081215 0.000000 16 H 3.235171 2.127286 2.479506 1.080024 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288701 2.1921854 1.6234672 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733236643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.719216842848E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 -0.000306578 0.000000081 0.000059587 2 1 -0.000041766 -0.000000026 0.000016391 3 6 -0.000103892 -0.000000550 -0.000083750 4 1 0.000007347 0.000000021 -0.000018475 5 1 -0.000009905 -0.000000014 -0.000006030 6 6 0.000389109 0.000000379 0.000027717 7 1 0.000103252 -0.000000346 -0.000059044 8 1 -0.000037604 -0.000000772 0.000063629 9 6 0.000389121 -0.000000260 0.000027717 10 1 0.000103253 0.000000371 -0.000059043 11 1 -0.000037603 0.000000767 0.000063629 12 6 -0.000306455 -0.000000174 0.000059491 13 1 -0.000041725 0.000000013 0.000016358 14 6 -0.000103969 0.000000518 -0.000083695 15 1 0.000007308 -0.000000019 -0.000018445 16 1 -0.000009895 0.000000011 -0.000006038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389121 RMS 0.000109855 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 = 0.0007625977 Magnitude of analytic gradient = 0.0007611012 Magnitude of difference = 0.0000048441 Angle between gradients (degrees)= 0.3465 Pt 35 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 = 0.692908534 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14361 # OF POINTS ALONG THE PATH = 35 # 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 -1.447588 0.733916 -0.236341 2 1 0 -2.031634 1.184579 -1.044789 3 6 0 -0.811246 1.505156 0.648987 4 1 0 -0.216889 1.117121 1.464688 5 1 0 -0.837617 2.584412 0.617521 6 6 0 2.155951 0.664050 -0.428015 7 1 0 2.767944 1.262450 0.233619 8 1 0 1.536416 1.258097 -1.088625 9 6 0 2.156215 -0.663408 -0.427867 10 1 0 2.768446 -1.261417 0.233902 11 1 0 1.536916 -1.257848 -1.088344 12 6 0 -1.447346 -0.734330 -0.236385 13 1 0 -2.031180 -1.185137 -1.044906 14 6 0 -0.810824 -1.505413 0.648949 15 1 0 -0.216664 -1.117233 1.464723 16 1 0 -0.836841 -2.584677 0.617419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094439 0.000000 3 C 1.335495 2.112106 0.000000 4 H 2.134236 3.097632 1.081295 0.000000 5 H 2.127318 2.479614 1.080037 1.804421 0.000000 6 C 3.609309 4.264649 3.266749 3.068871 3.707073 7 H 4.274449 4.967528 3.611375 3.232008 3.859408 8 H 3.147289 3.569076 2.931185 3.100541 3.210308 9 C 3.869960 4.618845 3.829896 3.519044 4.539186 10 H 4.688008 5.537031 4.543171 4.010549 5.285948 11 H 3.687858 4.324569 4.020743 3.903112 4.828183 12 C 1.468246 2.162666 2.490743 2.799204 3.480657 13 H 2.162666 2.369716 3.405171 3.858770 4.289261 14 C 2.490743 3.405171 3.010569 2.809960 4.090034 15 H 2.799204 3.858770 2.809960 2.234354 3.847793 16 H 3.480657 4.289261 4.090034 3.847793 5.169089 6 7 8 9 10 6 C 0.000000 7 H 1.081840 0.000000 8 H 1.083107 1.806934 0.000000 9 C 1.327459 2.126195 2.124367 0.000000 10 H 2.126195 2.523867 3.100794 1.081840 0.000000 11 H 2.124367 3.100794 2.515945 1.083107 1.806934 12 C 3.869877 4.687932 3.687670 3.609342 4.274563 13 H 4.618671 5.536867 4.324239 4.264648 4.967653 14 C 3.829906 4.543253 4.020657 3.266776 3.611506 15 H 3.519195 4.010784 3.903212 3.068943 3.232119 16 H 4.539159 5.286034 4.828026 3.707058 3.859559 11 12 13 14 15 11 H 0.000000 12 C 3.147337 0.000000 13 H 3.569102 1.094438 0.000000 14 C 2.931103 1.335495 2.112106 0.000000 15 H 3.100479 2.134236 3.097631 1.081294 0.000000 16 H 3.210112 2.127318 2.479613 1.080037 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403620 2.1661691 1.6073447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248182305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.718468486221E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000274352 0.000025067 0.000078940 2 1 -0.000026367 -0.000004971 0.000035510 3 6 -0.000103491 -0.000029224 -0.000110687 4 1 -0.000006571 0.000004211 -0.000037994 5 1 -0.000008357 -0.000001922 -0.000006368 6 6 0.000358337 0.000285396 0.000038503 7 1 -0.000186395 -0.000194235 -0.000372672 8 1 0.000247179 -0.000190417 0.000374821 9 6 0.000358462 -0.000285284 0.000038567 10 1 -0.000186471 0.000194077 -0.000372718 11 1 0.000247101 0.000190591 0.000374775 12 6 -0.000274220 -0.000025065 0.000078766 13 1 -0.000026376 0.000004928 0.000035389 14 6 -0.000103573 0.000029121 -0.000110576 15 1 -0.000006553 -0.000004185 -0.000037871 16 1 -0.000008352 0.000001911 -0.000006386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374821 RMS 0.000179122 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462162068 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 -1.447147 0.733917 -0.236499 2 1 0 -2.030813 1.184582 -1.045168 3 6 0 -0.811201 1.505153 0.649063 4 1 0 -0.217254 1.117119 1.465009 5 1 0 -0.837542 2.584411 0.617582 6 6 0 2.155497 0.664051 -0.427943 7 1 0 2.768436 1.262439 0.231445 8 1 0 1.535023 1.258073 -1.086329 9 6 0 2.155761 -0.663409 -0.427795 10 1 0 2.768938 -1.261405 0.231727 11 1 0 1.535523 -1.257825 -1.086048 12 6 0 -1.446906 -0.734331 -0.236543 13 1 0 -2.030360 -1.185139 -1.045284 14 6 0 -0.810780 -1.505411 0.649025 15 1 0 -0.217028 -1.117231 1.465044 16 1 0 -0.836766 -2.584675 0.617480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.335460 2.112021 0.000000 4 H 2.134154 3.097504 1.081255 0.000000 5 H 2.127299 2.479547 1.080038 1.804393 0.000000 6 C 3.608404 4.263462 3.266297 3.068955 3.706641 7 H 4.274278 4.966749 3.612080 3.233751 3.860025 8 H 3.144883 3.566830 2.928720 3.098333 3.208045 9 C 3.869116 4.617751 3.829511 3.519117 4.538834 10 H 4.687848 5.536328 4.543723 4.011945 5.286387 11 H 3.685796 4.322705 4.018927 3.901343 4.826653 12 C 1.468248 2.162648 2.490724 2.799141 3.480647 13 H 2.162648 2.369722 3.405119 3.858668 4.289225 14 C 2.490724 3.405119 3.010564 2.809941 4.090030 15 H 2.799141 3.858668 2.809940 2.234350 3.847776 16 H 3.480647 4.289225 4.090030 3.847776 5.169086 6 7 8 9 10 6 C 0.000000 7 H 1.080997 0.000000 8 H 1.082277 1.804953 0.000000 9 C 1.327460 2.125760 2.123930 0.000000 10 H 2.125760 2.523844 3.099612 1.080997 0.000000 11 H 2.123930 3.099612 2.515899 1.082277 1.804953 12 C 3.869033 4.687773 3.685609 3.608437 4.274392 13 H 4.617577 5.536165 4.322376 4.263462 4.966874 14 C 3.829521 4.543804 4.018842 3.266324 3.612210 15 H 3.519267 4.012180 3.901443 3.069026 3.233860 16 H 4.538808 5.286473 4.826496 3.706627 3.860175 11 12 13 14 15 11 H 0.000000 12 C 3.144931 0.000000 13 H 3.566857 1.094399 0.000000 14 C 2.928638 1.335460 2.112021 0.000000 15 H 3.098269 2.134154 3.097504 1.081255 0.000000 16 H 3.207849 2.127299 2.479547 1.080038 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405440 2.1670503 1.6078041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374065676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.718450994565E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000290831 0.000000126 0.000057148 2 1 -0.000040072 -0.000000035 0.000016176 3 6 -0.000091348 -0.000000311 -0.000086932 4 1 0.000007918 0.000000075 -0.000018642 5 1 -0.000008739 0.000000008 -0.000006393 6 6 0.000361914 0.000000572 0.000033294 7 1 0.000098781 -0.000000490 -0.000063314 8 1 -0.000037666 -0.000000928 0.000068698 9 6 0.000361923 -0.000000460 0.000033291 10 1 0.000098782 0.000000512 -0.000063314 11 1 -0.000037664 0.000000924 0.000068697 12 6 -0.000290672 -0.000000215 0.000057022 13 1 -0.000040019 0.000000022 0.000016134 14 6 -0.000091448 0.000000282 -0.000086856 15 1 0.000007869 -0.000000072 -0.000018604 16 1 -0.000008727 -0.000000010 -0.000006402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361923 RMS 0.000103700 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 = 0.0007206644 Magnitude of analytic gradient = 0.0007184557 Magnitude of difference = 0.0000063860 Angle between gradients (degrees)= 0.4771 Pt 36 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 = 0.765701025 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40484 # OF POINTS ALONG THE PATH = 36 # 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 -1.459288 0.733918 -0.234028 2 1 0 -2.050901 1.184572 -1.036980 3 6 0 -0.814849 1.505150 0.645415 4 1 0 -0.212964 1.117156 1.455651 5 1 0 -0.841724 2.584422 0.614373 6 6 0 2.170437 0.664046 -0.426614 7 1 0 2.814569 1.262487 0.203836 8 1 0 1.518916 1.257919 -1.056141 9 6 0 2.170701 -0.663399 -0.426466 10 1 0 2.815071 -1.261443 0.204118 11 1 0 1.519417 -1.257672 -1.055860 12 6 0 -1.459039 -0.734336 -0.234078 13 1 0 -2.050418 -1.185135 -1.037120 14 6 0 -0.814432 -1.505408 0.645382 15 1 0 -0.212766 -1.117266 1.455708 16 1 0 -0.840941 -2.584687 0.614265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094453 0.000000 3 C 1.335485 2.112120 0.000000 4 H 2.134294 3.097703 1.081335 0.000000 5 H 2.127330 2.479648 1.080053 1.804427 0.000000 6 C 3.635502 4.296881 3.281559 3.070640 3.720835 7 H 4.328621 5.021802 3.664226 3.279347 3.909544 8 H 3.133711 3.570622 2.898771 3.054230 3.181642 9 C 3.894400 4.648618 3.842530 3.520596 4.550427 10 H 4.737466 5.585785 4.585313 4.048835 5.322700 11 H 3.676211 4.325747 3.997039 3.866347 4.808987 12 C 1.468254 2.162674 2.490740 2.799269 3.480675 13 H 2.162674 2.369708 3.405171 3.858846 4.289281 14 C 2.490740 3.405171 3.010558 2.810008 4.090039 15 H 2.799269 3.858846 2.810007 2.234422 3.847847 16 H 3.480675 4.289281 4.090039 3.847848 5.169109 6 7 8 9 10 6 C 0.000000 7 H 1.081899 0.000000 8 H 1.083268 1.807285 0.000000 9 C 1.327445 2.126237 2.124330 0.000000 10 H 2.126236 2.523929 3.100880 1.081899 0.000000 11 H 2.124330 3.100880 2.515591 1.083268 1.807285 12 C 3.894308 4.737383 3.676015 3.635527 4.328727 13 H 4.648419 5.585599 4.325393 4.296853 5.021900 14 C 3.842544 4.585396 3.996958 3.281593 3.664359 15 H 3.520776 4.049094 3.866473 3.070747 3.279492 16 H 4.550395 5.322777 4.808826 3.720814 3.909684 11 12 13 14 15 11 H 0.000000 12 C 3.133753 0.000000 13 H 3.570621 1.094452 0.000000 14 C 2.898698 1.335485 2.112119 0.000000 15 H 3.054202 2.134293 3.097702 1.081335 0.000000 16 H 3.181443 2.127330 2.479647 1.080053 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526090 2.1421087 1.5921705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969458368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.717728825081E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000258971 0.000025469 0.000077005 2 1 -0.000024080 -0.000004969 0.000034982 3 6 -0.000098682 -0.000029462 -0.000109815 4 1 -0.000007112 0.000004134 -0.000037111 5 1 -0.000007800 -0.000001887 -0.000006404 6 6 0.000339398 0.000303246 0.000040295 7 1 -0.000226636 -0.000206868 -0.000379767 8 1 0.000283860 -0.000202005 0.000380882 9 6 0.000339527 -0.000303139 0.000040362 10 1 -0.000226718 0.000206693 -0.000379816 11 1 0.000283777 0.000202195 0.000380835 12 6 -0.000258807 -0.000025434 0.000076776 13 1 -0.000024094 0.000004916 0.000034823 14 6 -0.000098781 0.000029336 -0.000109667 15 1 -0.000007087 -0.000004100 -0.000036952 16 1 -0.000007794 0.000001873 -0.000006427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380882 RMS 0.000184077 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511704002 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 -1.458787 0.733919 -0.234214 2 1 0 -2.049961 1.184575 -1.037434 3 6 0 -0.814808 1.505148 0.645514 4 1 0 -0.213393 1.117155 1.456047 5 1 0 -0.841649 2.584421 0.614452 6 6 0 2.169929 0.664046 -0.426538 7 1 0 2.814983 1.262474 0.201439 8 1 0 1.517502 1.257897 -1.053627 9 6 0 2.170193 -0.663400 -0.426390 10 1 0 2.815485 -1.261430 0.201721 11 1 0 1.518003 -1.257650 -1.053347 12 6 0 -1.458538 -0.734337 -0.234264 13 1 0 -2.049479 -1.185138 -1.037573 14 6 0 -0.814391 -1.505406 0.645481 15 1 0 -0.213194 -1.117265 1.456103 16 1 0 -0.840867 -2.584687 0.614345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.335449 2.112034 0.000000 4 H 2.134211 3.097576 1.081296 0.000000 5 H 2.127311 2.479580 1.080054 1.804400 0.000000 6 C 3.634481 4.295535 3.281067 3.070775 3.720364 7 H 4.328311 5.020812 3.664897 3.281192 3.910126 8 H 3.131180 3.568254 2.896185 3.051929 3.179269 9 C 3.893447 4.647375 3.842110 3.520714 4.550043 10 H 4.737179 5.584892 4.585840 4.050321 5.323115 11 H 3.674045 4.323782 3.995145 3.864516 4.807393 12 C 1.468256 2.162657 2.490720 2.799206 3.480664 13 H 2.162657 2.369713 3.405119 3.858744 4.289244 14 C 2.490720 3.405119 3.010554 2.809990 4.090036 15 H 2.799207 3.858744 2.809990 2.234420 3.847832 16 H 3.480664 4.289244 4.090036 3.847833 5.169108 6 7 8 9 10 6 C 0.000000 7 H 1.081002 0.000000 8 H 1.082386 1.805178 0.000000 9 C 1.327446 2.125773 2.123867 0.000000 10 H 2.125773 2.523904 3.099623 1.081002 0.000000 11 H 2.123867 3.099623 2.515546 1.082386 1.805178 12 C 3.893356 4.737095 3.673849 3.634507 4.328417 13 H 4.647177 5.584707 4.323429 4.295509 5.020912 14 C 3.842124 4.585923 3.995064 3.281101 3.665031 15 H 3.520893 4.050579 3.864641 3.070881 3.281335 16 H 4.550011 5.323192 4.807232 3.720343 3.910266 11 12 13 14 15 11 H 0.000000 12 C 3.131223 0.000000 13 H 3.568255 1.094413 0.000000 14 C 2.896111 1.335449 2.112034 0.000000 15 H 3.051899 2.134211 3.097575 1.081296 0.000000 16 H 3.179071 2.127311 2.479579 1.080054 1.804399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527630 2.1430696 1.5926802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105057964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.717709263121E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 -0.000276141 0.000000171 0.000054921 2 1 -0.000037972 -0.000000041 0.000015606 3 6 -0.000086341 -0.000000114 -0.000085083 4 1 0.000007366 0.000000126 -0.000018014 5 1 -0.000008187 0.000000026 -0.000006358 6 6 0.000343202 0.000000802 0.000033681 7 1 0.000092355 -0.000000668 -0.000065768 8 1 -0.000034335 -0.000001078 0.000071057 9 6 0.000343209 -0.000000696 0.000033678 10 1 0.000092355 0.000000688 -0.000065768 11 1 -0.000034334 0.000001077 0.000071056 12 6 -0.000275938 -0.000000256 0.000054760 13 1 -0.000037905 0.000000029 0.000015551 14 6 -0.000086466 0.000000087 -0.000084986 15 1 0.000007303 -0.000000123 -0.000017963 16 1 -0.000008171 -0.000000028 -0.000006370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343209 RMS 0.000098758 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 = 0.0006871159 Magnitude of analytic gradient = 0.0006842185 Magnitude of difference = 0.0000079445 Angle between gradients (degrees)= 0.6181 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822060152 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66605 # OF POINTS ALONG THE PATH = 37 # 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 -1.470879 0.733921 -0.231713 2 1 0 -2.069832 1.184565 -1.029229 3 6 0 -0.818540 1.505151 0.641872 4 1 0 -0.209406 1.117212 1.446748 5 1 0 -0.845871 2.584440 0.611205 6 6 0 2.184907 0.664041 -0.425237 7 1 0 2.859713 1.262521 0.172252 8 1 0 1.502898 1.257745 -1.021977 9 6 0 2.185171 -0.663390 -0.425088 10 1 0 2.860215 -1.261467 0.172534 11 1 0 1.503399 -1.257499 -1.021696 12 6 0 -1.470620 -0.734342 -0.231771 13 1 0 -2.069308 -1.185134 -1.029401 14 6 0 -0.818130 -1.505411 0.641843 15 1 0 -0.209245 -1.117321 1.446834 16 1 0 -0.845080 -2.584707 0.611090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.335475 2.112128 0.000000 4 H 2.134351 3.097770 1.081372 0.000000 5 H 2.127337 2.479668 1.080070 1.804433 0.000000 6 C 3.661572 4.328805 3.296496 3.072853 3.734670 7 H 4.381396 5.074450 3.716040 3.326401 3.958725 8 H 3.121259 3.573486 2.866824 3.007712 3.153430 9 C 3.918747 4.678138 3.855290 3.522544 4.561746 10 H 4.785747 5.633176 4.626845 4.087091 5.358966 11 H 3.665537 4.328014 3.973801 3.829643 4.790191 12 C 1.468264 2.162683 2.490741 2.799346 3.480695 13 H 2.162683 2.369699 3.405174 3.858931 4.289298 14 C 2.490741 3.405174 3.010563 2.810083 4.090060 15 H 2.799346 3.858931 2.810083 2.234533 3.847935 16 H 3.480695 4.289298 4.090060 3.847936 5.169147 6 7 8 9 10 6 C 0.000000 7 H 1.081912 0.000000 8 H 1.083383 1.807526 0.000000 9 C 1.327431 2.126253 2.124272 0.000000 10 H 2.126253 2.523988 3.100903 1.081912 0.000000 11 H 2.124272 3.100903 2.515244 1.083383 1.807527 12 C 3.918646 4.785654 3.665331 3.661587 4.381491 13 H 4.677907 5.632960 4.327629 4.328742 5.074513 14 C 3.855310 4.626931 3.973726 3.296538 3.716178 15 H 3.522764 4.087384 3.829804 3.073008 3.326590 16 H 4.561705 5.359032 4.790025 3.734641 3.958851 11 12 13 14 15 11 H 0.000000 12 C 3.121292 0.000000 13 H 3.573448 1.094465 0.000000 14 C 2.866761 1.335475 2.112127 0.000000 15 H 3.007730 2.134351 3.097769 1.081372 0.000000 16 H 3.153224 2.127337 2.479667 1.080070 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650356 2.1184338 1.5771773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718200088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.717018888790E-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=9.19D-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 -0.000244235 0.000024561 0.000073768 2 1 -0.000021998 -0.000004719 0.000033101 3 6 -0.000099020 -0.000028253 -0.000102922 4 1 -0.000007907 0.000003845 -0.000034492 5 1 -0.000007729 -0.000001773 -0.000006065 6 6 0.000326471 0.000305668 0.000037155 7 1 -0.000252822 -0.000208982 -0.000366424 8 1 0.000307209 -0.000203128 0.000365955 9 6 0.000326590 -0.000305567 0.000037225 10 1 -0.000252904 0.000208796 -0.000366470 11 1 0.000307127 0.000203330 0.000365916 12 6 -0.000244031 -0.000024485 0.000073471 13 1 -0.000022021 0.000004653 0.000032894 14 6 -0.000099139 0.000028096 -0.000102730 15 1 -0.000007871 -0.000003801 -0.000034287 16 1 -0.000007722 0.000001757 -0.000006094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366470 RMS 0.000182869 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553015462 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 -1.470341 0.733922 -0.231921 2 1 0 -2.068821 1.184568 -1.029738 3 6 0 -0.818498 1.505150 0.641983 4 1 0 -0.209869 1.117212 1.447192 5 1 0 -0.845793 2.584440 0.611292 6 6 0 2.184362 0.664041 -0.425152 7 1 0 2.860073 1.262507 0.169684 8 1 0 1.501470 1.257725 -1.019285 9 6 0 2.184627 -0.663391 -0.425003 10 1 0 2.860576 -1.261454 0.169966 11 1 0 1.501971 -1.257479 -1.019004 12 6 0 -1.470082 -0.734343 -0.231979 13 1 0 -2.068301 -1.185137 -1.029909 14 6 0 -0.818087 -1.505410 0.641954 15 1 0 -0.209706 -1.117321 1.447278 16 1 0 -0.845002 -2.584707 0.611177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.335440 2.112045 0.000000 4 H 2.134273 3.097648 1.081335 0.000000 5 H 2.127319 2.479601 1.080071 1.804407 0.000000 6 C 3.660475 4.327360 3.295968 3.073009 3.734165 7 H 4.381002 5.073332 3.716696 3.328316 3.959289 8 H 3.118649 3.571056 2.864137 3.005318 3.150967 9 C 3.917723 4.676802 3.854839 3.522680 4.561332 10 H 4.785382 5.632164 4.627362 4.088642 5.359369 11 H 3.663307 4.325999 3.971848 3.827752 4.788549 12 C 1.468265 2.162667 2.490723 2.799287 3.480685 13 H 2.162667 2.369704 3.405125 3.858835 4.289263 14 C 2.490723 3.405124 3.010560 2.810069 4.090059 15 H 2.799288 3.858835 2.810068 2.234534 3.847924 16 H 3.480684 4.289262 4.090059 3.847924 5.169147 6 7 8 9 10 6 C 0.000000 7 H 1.081007 0.000000 8 H 1.082496 1.805402 0.000000 9 C 1.327432 2.125785 2.123808 0.000000 10 H 2.125785 2.523961 3.099637 1.081007 0.000000 11 H 2.123808 3.099637 2.515204 1.082496 1.805402 12 C 3.917622 4.785289 3.663101 3.660490 4.381097 13 H 4.676573 5.631949 4.325615 4.327299 5.073396 14 C 3.854859 4.627447 3.971772 3.296010 3.716833 15 H 3.522898 4.088933 3.827911 3.073161 3.328503 16 H 4.561292 5.359436 4.788384 3.734136 3.959415 11 12 13 14 15 11 H 0.000000 12 C 3.118683 0.000000 13 H 3.571021 1.094428 0.000000 14 C 2.864074 1.335440 2.112045 0.000000 15 H 3.005333 2.134273 3.097648 1.081335 0.000000 16 H 3.150763 2.127319 2.479601 1.080071 1.804407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651662 2.1194424 1.5777185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858511391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.716999165956E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 -0.000261193 0.000000203 0.000052511 2 1 -0.000035376 -0.000000043 0.000014626 3 6 -0.000087385 0.000000024 -0.000078332 4 1 0.000005846 0.000000163 -0.000016589 5 1 -0.000008123 0.000000037 -0.000005932 6 6 0.000330283 0.000001052 0.000029350 7 1 0.000084095 -0.000000857 -0.000065658 8 1 -0.000028207 -0.000001199 0.000070072 9 6 0.000330281 -0.000000949 0.000029357 10 1 0.000084094 0.000000873 -0.000065657 11 1 -0.000028208 0.000001200 0.000070073 12 6 -0.000260936 -0.000000283 0.000052303 13 1 -0.000035291 0.000000031 0.000014555 14 6 -0.000087543 -0.000000051 -0.000078208 15 1 0.000005767 -0.000000161 -0.000016524 16 1 -0.000008103 -0.000000040 -0.000005948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330283 RMS 0.000094337 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 = 0.0006569151 Magnitude of analytic gradient = 0.0006535864 Magnitude of difference = 0.0000090745 Angle between gradients (degrees)= 0.7382 Pt 38 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 = 0.856015450 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92720 # OF POINTS ALONG THE PATH = 38 # 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 -1.482452 0.733925 -0.229388 2 1 0 -2.088332 1.184560 -1.021676 3 6 0 -0.822612 1.505158 0.638525 4 1 0 -0.206688 1.117285 1.438292 5 1 0 -0.850342 2.584464 0.608177 6 6 0 2.199736 0.664036 -0.424058 7 1 0 2.903031 1.262549 0.139536 8 1 0 1.489451 1.257586 -0.987147 9 6 0 2.200000 -0.663381 -0.423909 10 1 0 2.903533 -1.261487 0.139820 11 1 0 1.489951 -1.257339 -0.986864 12 6 0 -1.482179 -0.734350 -0.229457 13 1 0 -2.087755 -1.185134 -1.021891 14 6 0 -0.822210 -1.505419 0.638502 15 1 0 -0.206576 -1.117393 1.438418 16 1 0 -0.849538 -2.584732 0.608052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094478 0.000000 3 C 1.335463 2.112131 0.000000 4 H 2.134408 3.097830 1.081404 0.000000 5 H 2.127339 2.479672 1.080088 1.804437 0.000000 6 C 3.687993 4.360691 3.312274 3.076469 3.749204 7 H 4.432608 5.125251 3.766731 3.373162 4.006856 8 H 3.111370 3.578695 2.837205 2.962993 3.127346 9 C 3.943445 4.707654 3.868787 3.525722 4.573651 10 H 4.832685 5.678990 4.667675 4.125295 5.394652 11 H 3.657059 4.332227 3.952370 3.794577 4.772901 12 C 1.468275 2.162694 2.490746 2.799432 3.480715 13 H 2.162694 2.369694 3.405179 3.859022 4.289311 14 C 2.490746 3.405179 3.010578 2.810180 4.090093 15 H 2.799431 3.859022 2.810179 2.234679 3.848049 16 H 3.480715 4.289311 4.090093 3.848050 5.169197 6 7 8 9 10 6 C 0.000000 7 H 1.081887 0.000000 8 H 1.083455 1.807664 0.000000 9 C 1.327417 2.126247 2.124201 0.000000 10 H 2.126247 2.524036 3.100872 1.081887 0.000000 11 H 2.124201 3.100872 2.514926 1.083455 1.807664 12 C 3.943331 4.832580 3.656841 3.687993 4.432687 13 H 4.707380 5.678734 4.331801 4.360580 5.125267 14 C 3.868815 4.667766 3.952304 3.312326 3.766875 15 H 3.525996 4.125636 3.794786 3.076686 3.373410 16 H 4.573601 5.394706 4.772729 3.749163 4.006964 11 12 13 14 15 11 H 0.000000 12 C 3.111389 0.000000 13 H 3.578606 1.094478 0.000000 14 C 2.837155 1.335463 2.112130 0.000000 15 H 2.963070 2.134407 3.097829 1.081404 0.000000 16 H 3.127129 2.127339 2.479672 1.080088 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772561 2.0944746 1.5620536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432638726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.716348610505E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.94D-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 -0.000229164 0.000022364 0.000068907 2 1 -0.000020122 -0.000004236 0.000029925 3 6 -0.000102487 -0.000025652 -0.000090763 4 1 -0.000008685 0.000003368 -0.000030381 5 1 -0.000007982 -0.000001590 -0.000005394 6 6 0.000316539 0.000294961 0.000029902 7 1 -0.000264348 -0.000202030 -0.000337345 8 1 0.000316209 -0.000195454 0.000335231 9 6 0.000316625 -0.000294862 0.000029979 10 1 -0.000264419 0.000201831 -0.000337378 11 1 0.000316139 0.000195669 0.000335208 12 6 -0.000228912 -0.000022241 0.000068526 13 1 -0.000020154 0.000004154 0.000029661 14 6 -0.000102627 0.000025457 -0.000090524 15 1 -0.000008638 -0.000003312 -0.000030123 16 1 -0.000007972 0.000001572 -0.000005431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337378 RMS 0.000175907 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580010704 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 -1.481910 0.733926 -0.229606 2 1 0 -2.087321 1.184562 -1.022204 3 6 0 -0.822562 1.505158 0.638633 4 1 0 -0.207143 1.117287 1.438747 5 1 0 -0.850255 2.584465 0.608258 6 6 0 2.199181 0.664037 -0.423962 7 1 0 2.903351 1.262535 0.136871 8 1 0 1.488046 1.257571 -0.984343 9 6 0 2.199445 -0.663381 -0.423812 10 1 0 2.903853 -1.261473 0.137155 11 1 0 1.488546 -1.257324 -0.984061 12 6 0 -1.481638 -0.734350 -0.229675 13 1 0 -2.086748 -1.185136 -1.022417 14 6 0 -0.822159 -1.505419 0.638611 15 1 0 -0.207028 -1.117396 1.438870 16 1 0 -0.849452 -2.584734 0.608133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.335432 2.112056 0.000000 4 H 2.134337 3.097721 1.081372 0.000000 5 H 2.127322 2.479611 1.080090 1.804415 0.000000 6 C 3.686880 4.359236 3.311725 3.076607 3.748677 7 H 4.432183 5.124095 3.767367 3.375078 4.007401 8 H 3.108773 3.576313 2.834477 2.960525 3.124848 9 C 3.942404 4.706307 3.868317 3.525843 4.573220 10 H 4.832291 5.677941 4.668179 4.126856 5.395044 11 H 3.654844 4.330253 3.950400 3.792642 4.771248 12 C 1.468276 2.162679 2.490730 2.799380 3.480705 13 H 2.162679 2.369698 3.405134 3.858937 4.289279 14 C 2.490730 3.405134 3.010577 2.810169 4.090093 15 H 2.799380 3.858937 2.810169 2.234683 3.848043 16 H 3.480705 4.289278 4.090094 3.848044 5.169199 6 7 8 9 10 6 C 0.000000 7 H 1.081013 0.000000 8 H 1.082600 1.805611 0.000000 9 C 1.327418 2.125794 2.123756 0.000000 10 H 2.125794 2.524008 3.099653 1.081013 0.000000 11 H 2.123756 3.099653 2.514895 1.082600 1.805612 12 C 3.942291 4.832187 3.654627 3.686881 4.432262 13 H 4.706036 5.677687 4.329829 4.359129 5.124113 14 C 3.868345 4.668269 3.950334 3.311776 3.767510 15 H 3.526115 4.127194 3.792849 3.076821 3.375322 16 H 4.573171 5.395099 4.771078 3.748637 4.007510 11 12 13 14 15 11 H 0.000000 12 C 3.108793 0.000000 13 H 3.576229 1.094444 0.000000 14 C 2.834426 1.335432 2.112056 0.000000 15 H 2.960599 2.134337 3.097721 1.081371 0.000000 16 H 3.124633 2.127322 2.479611 1.080090 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773764 2.0954834 1.5625979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571874731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.716330401780E-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 -0.000244967 0.000000209 0.000049540 2 1 -0.000032295 -0.000000038 0.000013245 3 6 -0.000092373 0.000000093 -0.000067507 4 1 0.000003645 0.000000181 -0.000014488 5 1 -0.000008386 0.000000042 -0.000005170 6 6 0.000320120 0.000001228 0.000021439 7 1 0.000074652 -0.000000986 -0.000062789 8 1 -0.000020466 -0.000001236 0.000065784 9 6 0.000320102 -0.000001128 0.000021467 10 1 0.000074648 0.000001000 -0.000062784 11 1 -0.000020470 0.000001240 0.000065789 12 6 -0.000244643 -0.000000284 0.000049272 13 1 -0.000032187 0.000000027 0.000013155 14 6 -0.000092568 -0.000000124 -0.000067356 15 1 0.000003546 -0.000000179 -0.000014406 16 1 -0.000008359 -0.000000044 -0.000005191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320120 RMS 0.000089953 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 = 0.0006264842 Magnitude of analytic gradient = 0.0006232133 Magnitude of difference = 0.0000093245 Angle between gradients (degrees)= 0.8007 Pt 39 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 = 0.872945381 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18827 # OF POINTS ALONG THE PATH = 39 # 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 -1.494065 0.733929 -0.227056 2 1 0 -2.106308 1.184557 -1.014457 3 6 0 -0.827295 1.505166 0.635521 4 1 0 -0.205188 1.117369 1.430560 5 1 0 -0.855362 2.584489 0.605434 6 6 0 2.215212 0.664032 -0.423225 7 1 0 2.944303 1.262568 0.106430 8 1 0 1.479358 1.257452 -0.952667 9 6 0 2.215474 -0.663372 -0.423074 10 1 0 2.944801 -1.261498 0.106718 11 1 0 1.479854 -1.257203 -0.952380 12 6 0 -1.493774 -0.734357 -0.227141 13 1 0 -2.105659 -1.185137 -1.014732 14 6 0 -0.826904 -1.505429 0.635507 15 1 0 -0.205142 -1.117476 1.430739 16 1 0 -0.854542 -2.584760 0.605294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094489 0.000000 3 C 1.335451 2.112130 0.000000 4 H 2.134461 3.097883 1.081430 0.000000 5 H 2.127335 2.479662 1.080107 1.804440 0.000000 6 C 3.715118 4.392725 3.329459 3.082267 3.764933 7 H 4.482163 5.174084 3.816247 3.419605 4.053879 8 H 3.105130 3.586939 2.811468 2.921830 3.104775 9 C 3.968823 4.737338 3.883506 3.530807 4.586553 10 H 4.878183 5.723105 4.707736 4.163412 5.429695 11 H 3.651698 4.338964 3.933834 3.762494 4.758006 12 C 1.468287 2.162706 2.490752 2.799520 3.480732 13 H 2.162706 2.369695 3.405185 3.859116 4.289320 14 C 2.490752 3.405185 3.010595 2.810286 4.090128 15 H 2.799520 3.859116 2.810285 2.234845 3.848177 16 H 3.480732 4.289320 4.090128 3.848178 5.169249 6 7 8 9 10 6 C 0.000000 7 H 1.081829 0.000000 8 H 1.083484 1.807699 0.000000 9 C 1.327404 2.126219 2.124123 0.000000 10 H 2.126219 2.524066 3.100796 1.081829 0.000000 11 H 2.124123 3.100796 2.514656 1.083484 1.807699 12 C 3.968692 4.878064 3.651466 3.715097 4.482219 13 H 4.737007 5.722795 4.338484 4.392549 5.174034 14 C 3.883548 4.707837 3.933783 3.329522 3.816396 15 H 3.531157 4.163821 3.762772 3.082566 3.419929 16 H 4.586490 5.429735 4.757828 3.764873 4.053962 11 12 13 14 15 11 H 0.000000 12 C 3.105126 0.000000 13 H 3.586779 1.094489 0.000000 14 C 2.811429 1.335451 2.112129 0.000000 15 H 2.921984 2.134460 3.097882 1.081429 0.000000 16 H 3.104539 2.127335 2.479661 1.080107 1.804439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889073 2.0697554 1.5465832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063438025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.715726470201E-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=1.24D-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=1.51D-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 -0.000212951 0.000019227 0.000062486 2 1 -0.000018375 -0.000003596 0.000025830 3 6 -0.000106628 -0.000022072 -0.000075186 4 1 -0.000009249 0.000002782 -0.000025390 5 1 -0.000008345 -0.000001369 -0.000004496 6 6 0.000306180 0.000272999 0.000020178 7 1 -0.000260497 -0.000187180 -0.000297210 8 1 0.000309806 -0.000180391 0.000293870 9 6 0.000306208 -0.000272903 0.000020271 10 1 -0.000260547 0.000186967 -0.000297219 11 1 0.000309761 0.000180625 0.000293876 12 6 -0.000212632 -0.000019048 0.000061999 13 1 -0.000018415 0.000003495 0.000025495 14 6 -0.000106795 0.000021831 -0.000074893 15 1 -0.000009189 -0.000002713 -0.000025067 16 1 -0.000008332 0.000001347 -0.000004544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309806 RMS 0.000163762 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587902310 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 -1.493550 0.733930 -0.227271 2 1 0 -2.105358 1.184559 -1.014969 3 6 0 -0.827235 1.505167 0.635616 4 1 0 -0.205600 1.117373 1.430988 5 1 0 -0.855266 2.584492 0.605498 6 6 0 2.214671 0.664032 -0.423116 7 1 0 2.944601 1.262554 0.103740 8 1 0 1.478006 1.257442 -0.949818 9 6 0 2.214934 -0.663372 -0.422965 10 1 0 2.945099 -1.261485 0.104028 11 1 0 1.478503 -1.257192 -0.949531 12 6 0 -1.493259 -0.734358 -0.227355 13 1 0 -2.104713 -1.185139 -1.015241 14 6 0 -0.826843 -1.505430 0.635601 15 1 0 -0.205550 -1.117481 1.431165 16 1 0 -0.854447 -2.584762 0.605359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094461 0.000000 3 C 1.335424 2.112065 0.000000 4 H 2.134401 3.097790 1.081403 0.000000 5 H 2.127320 2.479608 1.080108 1.804422 0.000000 6 C 3.714047 4.391343 3.328906 3.082358 3.764403 7 H 4.481762 5.172975 3.816870 3.421466 4.054413 8 H 3.102625 3.584698 2.808755 2.919313 3.102295 9 C 3.967820 4.736057 3.883033 3.530889 4.586118 10 H 4.877811 5.722098 4.708233 4.164936 5.430082 11 H 3.649565 4.337106 3.931889 3.760536 4.756378 12 C 1.468288 2.162693 2.490739 2.799478 3.480724 13 H 2.162693 2.369698 3.405147 3.859045 4.289292 14 C 2.490739 3.405146 3.010597 2.810281 4.090131 15 H 2.799478 3.859045 2.810280 2.234854 3.848176 16 H 3.480724 4.289291 4.090132 3.848177 5.169254 6 7 8 9 10 6 C 0.000000 7 H 1.081019 0.000000 8 H 1.082693 1.805799 0.000000 9 C 1.327404 2.125800 2.123714 0.000000 10 H 2.125800 2.524039 3.099669 1.081019 0.000000 11 H 2.123714 3.099668 2.514634 1.082693 1.805799 12 C 3.967691 4.877692 3.649334 3.714027 4.481820 13 H 4.735729 5.721791 4.336630 4.391170 5.172929 14 C 3.883074 4.708333 3.931838 3.328968 3.817018 15 H 3.531235 4.165342 3.760811 3.082653 3.421786 16 H 4.586056 5.430122 4.756201 3.764344 4.054497 11 12 13 14 15 11 H 0.000000 12 C 3.102622 0.000000 13 H 3.584543 1.094461 0.000000 14 C 2.808716 1.335424 2.112065 0.000000 15 H 2.919463 2.134401 3.097790 1.081402 0.000000 16 H 3.102060 2.127320 2.479608 1.080108 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890300 2.0707193 1.5471035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196270341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.715710962229E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 -0.000226849 0.000000192 0.000045769 2 1 -0.000028844 -0.000000027 0.000011562 3 6 -0.000098580 0.000000084 -0.000054264 4 1 0.000001166 0.000000176 -0.000011978 5 1 -0.000008760 0.000000038 -0.000004192 6 6 0.000309432 0.000001314 0.000011796 7 1 0.000064926 -0.000001040 -0.000057769 8 1 -0.000012569 -0.000001196 0.000059134 9 6 0.000309386 -0.000001214 0.000011865 10 1 0.000064918 0.000001050 -0.000057758 11 1 -0.000012578 0.000001203 0.000059145 12 6 -0.000226436 -0.000000260 0.000045420 13 1 -0.000028708 0.000000018 0.000011447 14 6 -0.000098821 -0.000000122 -0.000054080 15 1 0.000001042 -0.000000176 -0.000011875 16 1 -0.000008727 -0.000000041 -0.000004221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309432 RMS 0.000085246 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 = 0.0005933910 Magnitude of analytic gradient = 0.0005906025 Magnitude of difference = 0.0000087780 Angle between gradients (degrees)= 0.8056 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869003145 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44927 # OF POINTS ALONG THE PATH = 40 # 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 -1.505707 0.733934 -0.224740 2 1 0 -2.123627 1.184559 -1.007710 3 6 0 -0.832718 1.505172 0.632972 4 1 0 -0.205142 1.117453 1.423766 5 1 0 -0.861063 2.584512 0.603090 6 6 0 2.231451 0.664029 -0.422828 7 1 0 2.983497 1.262578 0.073520 8 1 0 1.472867 1.257347 -0.919275 9 6 0 2.231710 -0.663363 -0.422672 10 1 0 2.983989 -1.261501 0.073818 11 1 0 1.473356 -1.257094 -0.918977 12 6 0 -1.505390 -0.734365 -0.224846 13 1 0 -2.122877 -1.185144 -1.008068 14 6 0 -0.832341 -1.505437 0.632969 15 1 0 -0.205187 -1.117562 1.424019 16 1 0 -0.860219 -2.584785 0.602929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094500 0.000000 3 C 1.335437 2.112126 0.000000 4 H 2.134509 3.097929 1.081449 0.000000 5 H 2.127325 2.479640 1.080126 1.804439 0.000000 6 C 3.743058 4.424901 3.348338 3.090711 3.782117 7 H 4.530053 5.220906 3.864626 3.465782 4.099828 8 H 3.102941 3.598317 2.790450 2.885330 3.086453 9 C 3.994985 4.767184 3.899698 3.538204 4.600665 10 H 4.922222 5.765471 4.747039 4.201469 5.464098 11 H 3.649791 4.348313 3.918754 3.734204 4.745960 12 C 1.468299 2.162721 2.490756 2.799607 3.480745 13 H 2.162721 2.369703 3.405190 3.859207 4.289325 14 C 2.490756 3.405190 3.010608 2.810390 4.090159 15 H 2.799607 3.859207 2.810389 2.235016 3.848305 16 H 3.480745 4.289325 4.090159 3.848307 5.169297 6 7 8 9 10 6 C 0.000000 7 H 1.081756 0.000000 8 H 1.083484 1.807671 0.000000 9 C 1.327391 2.126179 2.124049 0.000000 10 H 2.126179 2.524079 3.100697 1.081756 0.000000 11 H 2.124049 3.100697 2.514441 1.083484 1.807671 12 C 3.994833 4.922084 3.649543 3.743006 4.530077 13 H 4.766773 5.765087 4.347761 4.424633 5.220765 14 C 3.899758 4.747158 3.918727 3.348414 3.864781 15 H 3.538661 4.201978 3.734580 3.091121 3.466209 16 H 4.600586 5.464121 4.745774 3.782029 4.099874 11 12 13 14 15 11 H 0.000000 12 C 3.102900 0.000000 13 H 3.598056 1.094499 0.000000 14 C 2.790421 1.335437 2.112125 0.000000 15 H 2.885586 2.134508 3.097927 1.081448 0.000000 16 H 3.086184 2.127325 2.479639 1.080126 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997040 2.0441171 1.5307065 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585627339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -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) = 0.715157493108E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.50D-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 -0.000195333 0.000015543 0.000054807 2 1 -0.000016742 -0.000002881 0.000021270 3 6 -0.000109124 -0.000017930 -0.000058454 4 1 -0.000009417 0.000002164 -0.000020140 5 1 -0.000008614 -0.000001127 -0.000003513 6 6 0.000292640 0.000245685 0.000010087 7 1 -0.000246442 -0.000168461 -0.000254060 8 1 0.000292948 -0.000161979 0.000250082 9 6 0.000292575 -0.000245590 0.000010209 10 1 -0.000246454 0.000168216 -0.000254033 11 1 0.000292946 0.000162247 0.000250128 12 6 -0.000194923 -0.000015299 0.000054180 13 1 -0.000016786 0.000002759 0.000020849 14 6 -0.000109330 0.000017633 -0.000058095 15 1 -0.000009347 -0.000002080 -0.000019739 16 1 -0.000008596 0.000001101 -0.000003577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292948 RMS 0.000148963 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573551647 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 -1.505241 0.733934 -0.224942 2 1 0 -2.122779 1.184560 -1.008180 3 6 0 -0.832651 1.505174 0.633047 4 1 0 -0.205493 1.117460 1.424146 5 1 0 -0.860962 2.584515 0.603133 6 6 0 2.230950 0.664029 -0.422712 7 1 0 2.983772 1.262565 0.070879 8 1 0 1.471614 1.257341 -0.916459 9 6 0 2.231208 -0.663363 -0.422556 10 1 0 2.984264 -1.261489 0.071177 11 1 0 1.472103 -1.257087 -0.916161 12 6 0 -1.504926 -0.734366 -0.225047 13 1 0 -2.122035 -1.185145 -1.008535 14 6 0 -0.832273 -1.505439 0.633044 15 1 0 -0.205533 -1.117569 1.424395 16 1 0 -0.860119 -2.584788 0.602973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335416 2.112073 0.000000 4 H 2.134462 3.097854 1.081428 0.000000 5 H 2.127312 2.479595 1.080127 1.804426 0.000000 6 C 3.742075 4.423650 3.347805 3.090750 3.781606 7 H 4.529703 5.219897 3.865227 3.467535 4.100345 8 H 3.100616 3.596299 2.787835 2.882826 3.084066 9 C 3.994064 4.766024 3.899241 3.538241 4.600246 10 H 4.921896 5.764552 4.747522 4.202913 5.464476 11 H 3.647811 4.346640 3.916889 3.732269 4.744402 12 C 1.468300 2.162710 2.490746 2.799575 3.480739 13 H 2.162710 2.369705 3.405161 3.859152 4.289303 14 C 2.490746 3.405160 3.010613 2.810390 4.090164 15 H 2.799575 3.859152 2.810389 2.235029 3.848310 16 H 3.480739 4.289302 4.090165 3.848311 5.169304 6 7 8 9 10 6 C 0.000000 7 H 1.081027 0.000000 8 H 1.082772 1.805959 0.000000 9 C 1.327392 2.125801 2.123682 0.000000 10 H 2.125801 2.524055 3.099684 1.081027 0.000000 11 H 2.123682 3.099684 2.514427 1.082772 1.805959 12 C 3.993913 4.921759 3.647565 3.742025 4.529728 13 H 4.765617 5.764172 4.346093 4.423387 5.219760 14 C 3.899301 4.747640 3.916862 3.347880 3.865380 15 H 3.538692 4.203417 3.732642 3.091155 3.467956 16 H 4.600168 5.464499 4.744218 3.781519 4.100391 11 12 13 14 15 11 H 0.000000 12 C 3.100577 0.000000 13 H 3.596044 1.094477 0.000000 14 C 2.787806 1.335416 2.112073 0.000000 15 H 2.883077 2.134462 3.097853 1.081427 0.000000 16 H 3.083799 2.127312 2.479595 1.080127 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998342 2.0449969 1.5311802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707831308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.715144935259E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000206808 0.000000161 0.000041190 2 1 -0.000025222 -0.000000015 0.000009736 3 6 -0.000103378 0.000000020 -0.000040611 4 1 -0.000001172 0.000000154 -0.000009387 5 1 -0.000009039 0.000000030 -0.000003154 6 6 0.000295570 0.000001288 0.000002434 7 1 0.000055779 -0.000001002 -0.000051689 8 1 -0.000005813 -0.000001085 0.000051539 9 6 0.000295481 -0.000001186 0.000002566 10 1 0.000055765 0.000001010 -0.000051668 11 1 -0.000005829 0.000001095 0.000051561 12 6 -0.000206279 -0.000000222 0.000040737 13 1 -0.000025049 0.000000008 0.000009588 14 6 -0.000103680 -0.000000067 -0.000040390 15 1 -0.000001329 -0.000000156 -0.000009257 16 1 -0.000008997 -0.000000033 -0.000003193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295570 RMS 0.000079953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560270 Magnitude of analytic gradient = 0.0005539306 Magnitude of difference = 0.0000076848 Angle between gradients (degrees)= 0.7633 Pt 41 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 = 0.854654548 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71027 # OF POINTS ALONG THE PATH = 41 # 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 -1.517317 0.733938 -0.222473 2 1 0 -2.140165 1.184565 -1.001541 3 6 0 -0.838898 1.505172 0.630933 4 1 0 -0.206618 1.117534 1.418027 5 1 0 -0.867467 2.584529 0.601209 6 6 0 2.248416 0.664027 -0.422893 7 1 0 3.020739 1.262580 0.041103 8 1 0 1.469757 1.257268 -0.887292 9 6 0 2.248667 -0.663354 -0.422726 10 1 0 3.021218 -1.261497 0.041421 11 1 0 1.470232 -1.257008 -0.886973 12 6 0 -1.516963 -0.734373 -0.222611 13 1 0 -2.139273 -1.185154 -1.002018 14 6 0 -0.838542 -1.505440 0.630945 15 1 0 -0.206791 -1.117645 1.418384 16 1 0 -0.866589 -2.584805 0.601016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094510 0.000000 3 C 1.335424 2.112122 0.000000 4 H 2.134554 3.097968 1.081461 0.000000 5 H 2.127309 2.479610 1.080144 1.804436 0.000000 6 C 3.771710 4.457066 3.368914 3.101910 3.800768 7 H 4.576340 5.265751 3.911975 3.511808 4.144806 8 H 3.104588 3.612462 2.774230 2.853815 3.072438 9 C 4.021836 4.797049 3.917367 3.548008 4.616003 10 H 4.964846 5.806106 4.785653 4.239547 5.497922 11 H 3.651147 4.359974 3.907142 3.709893 4.736764 12 C 1.468311 2.162738 2.490757 2.799689 3.480752 13 H 2.162738 2.369720 3.405196 3.859294 4.289329 14 C 2.490757 3.405196 3.010612 2.810483 4.090179 15 H 2.799688 3.859294 2.810482 2.235179 3.848423 16 H 3.480752 4.289328 4.090180 3.848426 5.169334 6 7 8 9 10 6 C 0.000000 7 H 1.081685 0.000000 8 H 1.083472 1.807621 0.000000 9 C 1.327381 2.126137 2.123985 0.000000 10 H 2.126136 2.524077 3.100600 1.081685 0.000000 11 H 2.123986 3.100601 2.514277 1.083472 1.807621 12 C 4.021655 4.964686 3.650881 3.771612 4.576315 13 H 4.796527 5.805621 4.359322 4.456666 5.265478 14 C 3.917457 4.785802 3.907153 3.369004 3.912134 15 H 3.548619 4.240204 3.710414 3.102474 3.512373 16 H 4.615902 5.497927 4.736571 3.800637 4.144796 11 12 13 14 15 11 H 0.000000 12 C 3.104490 0.000000 13 H 3.612053 1.094509 0.000000 14 C 2.774208 1.335424 2.112120 0.000000 15 H 2.854208 2.134552 3.097966 1.081459 0.000000 16 H 3.072115 2.127309 2.479610 1.080144 1.804434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094871 2.0176794 1.5144969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999184215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 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) = 0.714642917595E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-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 -0.000176421 0.000011843 0.000046508 2 1 -0.000015142 -0.000002191 0.000016785 3 6 -0.000108618 -0.000013783 -0.000042689 4 1 -0.000009197 0.000001593 -0.000015225 5 1 -0.000008656 -0.000000886 -0.000002575 6 6 0.000274617 0.000219030 0.000001417 7 1 -0.000229143 -0.000150068 -0.000214575 8 1 0.000272442 -0.000144206 0.000210418 9 6 0.000274417 -0.000218930 0.000001587 10 1 -0.000229095 0.000149765 -0.000214496 11 1 0.000272503 0.000144537 0.000210520 12 6 -0.000175881 -0.000011523 0.000045694 13 1 -0.000015185 0.000002042 0.000016256 14 6 -0.000108887 0.000013414 -0.000042242 15 1 -0.000009125 -0.000001492 -0.000014724 16 1 -0.000008629 0.000000856 -0.000002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274617 RMS 0.000134117 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543238673 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 -1.516906 0.733938 -0.222657 2 1 0 -2.139427 1.184566 -1.001962 3 6 0 -0.838827 1.505175 0.630991 4 1 0 -0.206908 1.117542 1.418355 5 1 0 -0.867365 2.584533 0.601235 6 6 0 2.247962 0.664027 -0.422777 7 1 0 3.020982 1.262569 0.038557 8 1 0 1.468631 1.257265 -0.884565 9 6 0 2.248214 -0.663355 -0.422609 10 1 0 3.021460 -1.261488 0.038874 11 1 0 1.469106 -1.257004 -0.884245 12 6 0 -1.516554 -0.734373 -0.222794 13 1 0 -2.138541 -1.185155 -1.002436 14 6 0 -0.838471 -1.505443 0.631002 15 1 0 -0.207076 -1.117653 1.418708 16 1 0 -0.866489 -2.584809 0.601043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.335407 2.112081 0.000000 4 H 2.134518 3.097912 1.081445 0.000000 5 H 2.127299 2.479574 1.080145 1.804426 0.000000 6 C 3.770831 4.455962 3.368416 3.101908 3.800291 7 H 4.576036 5.264844 3.912539 3.513424 4.145291 8 H 3.102487 3.610699 2.771774 2.851385 3.070199 9 C 4.021012 4.796024 3.916940 3.548009 4.615611 10 H 4.964563 5.805279 4.786109 4.240885 5.498280 11 H 3.649359 4.358512 3.905398 3.708027 4.735310 12 C 1.468312 2.162730 2.490751 2.799666 3.480748 13 H 2.162730 2.369721 3.405174 3.859254 4.289311 14 C 2.490751 3.405173 3.010618 2.810488 4.090187 15 H 2.799666 3.859254 2.810487 2.235195 3.848432 16 H 3.480748 4.289310 4.090187 3.848434 5.169342 6 7 8 9 10 6 C 0.000000 7 H 1.081036 0.000000 8 H 1.082838 1.806093 0.000000 9 C 1.327381 2.125800 2.123660 0.000000 10 H 2.125800 2.524056 3.099699 1.081036 0.000000 11 H 2.123660 3.099698 2.514270 1.082837 1.806093 12 C 4.020833 4.964404 3.649095 3.770736 4.576012 13 H 4.795507 5.804799 4.357866 4.455569 5.264576 14 C 3.917029 4.786257 3.905409 3.368506 3.912696 15 H 3.548614 4.241536 3.708544 3.102464 3.513982 16 H 4.615512 5.498285 4.735119 3.800162 4.145282 11 12 13 14 15 11 H 0.000000 12 C 3.102390 0.000000 13 H 3.610297 1.094492 0.000000 14 C 2.771751 1.335407 2.112081 0.000000 15 H 2.851771 2.134518 3.097911 1.081444 0.000000 16 H 3.069878 2.127299 2.479575 1.080145 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096207 2.0184611 1.5149167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109315197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.714632860111E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000185342 0.000000130 0.000036025 2 1 -0.000021631 -0.000000004 0.000007930 3 6 -0.000105090 -0.000000062 -0.000028184 4 1 -0.000003080 0.000000126 -0.000006989 5 1 -0.000009087 0.000000019 -0.000002191 6 6 0.000277312 0.000001199 -0.000005195 7 1 0.000047655 -0.000000915 -0.000045640 8 1 -0.000000824 -0.000000947 0.000044298 9 6 0.000277161 -0.000001089 -0.000004973 10 1 0.000047630 0.000000920 -0.000045605 11 1 -0.000000850 0.000000961 0.000044336 12 6 -0.000184649 -0.000000183 0.000035425 13 1 -0.000021406 -0.000000001 0.000007737 14 6 -0.000105482 0.000000002 -0.000027911 15 1 -0.000003284 -0.000000131 -0.000006821 16 1 -0.000009033 -0.000000023 -0.000002243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277312 RMS 0.000073950 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 = 0.0005138062 Magnitude of analytic gradient = 0.0005123396 Magnitude of difference = 0.0000065042 Angle between gradients (degrees)= 0.7076 Pt 42 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 = 0.847970976 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97131 # OF POINTS ALONG THE PATH = 42 # 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 -1.528808 0.733942 -0.220294 2 1 0 -2.155828 1.184577 -0.996017 3 6 0 -0.845772 1.505166 0.629411 4 1 0 -0.209552 1.117606 1.413371 5 1 0 -0.874524 2.584539 0.599809 6 6 0 2.265963 0.664026 -0.423394 7 1 0 3.056269 1.262577 0.009134 8 1 0 1.469500 1.257213 -0.856604 9 6 0 2.266201 -0.663346 -0.423208 10 1 0 3.056723 -1.261490 0.009487 11 1 0 1.469949 -1.256941 -0.856247 12 6 0 -1.528400 -0.734381 -0.220478 13 1 0 -2.154726 -1.185168 -0.996672 14 6 0 -0.845447 -1.505438 0.629444 15 1 0 -0.209915 -1.117723 1.413881 16 1 0 -0.873597 -2.584820 0.599567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094519 0.000000 3 C 1.335411 2.112118 0.000000 4 H 2.134595 3.098004 1.081467 0.000000 5 H 2.127290 2.479576 1.080161 1.804429 0.000000 6 C 3.800845 4.488998 3.390989 3.115704 3.820729 7 H 4.621149 5.308707 3.958474 3.557876 4.188987 8 H 3.109430 3.628735 2.762283 2.826922 3.062251 9 C 4.049158 4.826725 3.936347 3.560080 4.632438 10 H 5.006160 5.845080 4.823708 4.277796 5.531286 11 H 3.655215 4.373420 3.898587 3.689222 4.730076 12 C 1.468323 2.162759 2.490756 2.799764 3.480755 13 H 2.162758 2.369745 3.405203 3.859375 4.289331 14 C 2.490755 3.405202 3.010604 2.810563 4.090188 15 H 2.799763 3.859375 2.810561 2.235329 3.848528 16 H 3.480755 4.289330 4.090189 3.848531 5.169359 6 7 8 9 10 6 C 0.000000 7 H 1.081632 0.000000 8 H 1.083464 1.807585 0.000000 9 C 1.327372 2.126101 2.123937 0.000000 10 H 2.126100 2.524067 3.100524 1.081631 0.000000 11 H 2.123938 3.100526 2.514154 1.083464 1.807586 12 C 4.048939 5.005971 3.654929 3.800677 4.621047 13 H 4.826039 5.844447 4.372626 4.488402 5.308237 14 C 3.936485 4.823907 3.898661 3.391099 3.958634 15 H 3.560924 4.278679 3.689967 3.116489 3.558639 16 H 4.632309 5.531267 4.729879 3.820532 4.188891 11 12 13 14 15 11 H 0.000000 12 C 3.109239 0.000000 13 H 3.628104 1.094518 0.000000 14 C 2.762261 1.335411 2.112117 0.000000 15 H 2.827509 2.134593 3.098000 1.081465 0.000000 16 H 3.061840 2.127290 2.479575 1.080162 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182163 1.9907274 1.4981023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321900674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 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) = 0.714181721090E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=2.86D-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 -0.000156652 0.000008514 0.000038226 2 1 -0.000013518 -0.000001589 0.000012746 3 6 -0.000104887 -0.000010033 -0.000029124 4 1 -0.000008688 0.000001113 -0.000010979 5 1 -0.000008436 -0.000000664 -0.000001758 6 6 0.000252405 0.000197627 -0.000004961 7 1 -0.000215073 -0.000135258 -0.000182547 8 1 0.000254681 -0.000130038 0.000178445 9 6 0.000252007 -0.000197515 -0.000004717 10 1 -0.000214933 0.000134852 -0.000182398 11 1 0.000254838 0.000130477 0.000178622 12 6 -0.000155912 -0.000008097 0.000037140 13 1 -0.000013550 0.000001408 0.000012066 14 6 -0.000105262 0.000009565 -0.000028549 15 1 -0.000008622 -0.000000991 -0.000010342 16 1 -0.000008397 0.000000628 -0.000001869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254838 RMS 0.000121219 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580009136 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 -1.528441 0.733943 -0.220463 2 1 0 -2.155176 1.184576 -0.996399 3 6 0 -0.845700 1.505170 0.629457 4 1 0 -0.209796 1.117615 1.413659 5 1 0 -0.874424 2.584544 0.599822 6 6 0 2.265550 0.664026 -0.423279 7 1 0 3.056465 1.262567 0.006679 8 1 0 1.468499 1.257212 -0.853967 9 6 0 2.265789 -0.663346 -0.423093 10 1 0 3.056919 -1.261482 0.007032 11 1 0 1.468948 -1.256939 -0.853610 12 6 0 -1.528036 -0.734381 -0.220646 13 1 0 -2.154083 -1.185168 -0.997049 14 6 0 -0.845374 -1.505443 0.629489 15 1 0 -0.210151 -1.117733 1.414165 16 1 0 -0.873499 -2.584825 0.599582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335399 2.112088 0.000000 4 H 2.134569 3.097963 1.081456 0.000000 5 H 2.127283 2.479548 1.080162 1.804422 0.000000 6 C 3.800052 4.488013 3.390525 3.115674 3.820283 7 H 4.620866 5.307867 3.958990 3.559363 4.189431 8 H 3.107538 3.627201 2.759991 2.824587 3.060164 9 C 4.048414 4.825809 3.935949 3.560057 4.632071 10 H 5.005897 5.844315 4.824128 4.279034 5.531616 11 H 3.653605 4.372146 3.896964 3.687438 4.728726 12 C 1.468324 2.162752 2.490752 2.799750 3.480753 13 H 2.162752 2.369745 3.405188 3.859349 4.289318 14 C 2.490752 3.405187 3.010613 2.810572 4.090197 15 H 2.799750 3.859349 2.810571 2.235348 3.848541 16 H 3.480753 4.289317 4.090198 3.848543 5.169369 6 7 8 9 10 6 C 0.000000 7 H 1.081046 0.000000 8 H 1.082891 1.806205 0.000000 9 C 1.327372 2.125797 2.123645 0.000000 10 H 2.125797 2.524049 3.099713 1.081046 0.000000 11 H 2.123644 3.099712 2.514151 1.082891 1.806206 12 C 4.048197 5.005709 3.653322 3.799886 4.620767 13 H 4.825130 5.843687 4.371360 4.487425 5.307404 14 C 3.936085 4.824326 3.897039 3.390633 3.959149 15 H 3.560893 4.279909 3.688177 3.116450 3.560117 16 H 4.631944 5.531598 4.728531 3.820088 4.189336 11 12 13 14 15 11 H 0.000000 12 C 3.107350 0.000000 13 H 3.626579 1.094507 0.000000 14 C 2.759968 1.335399 2.112088 0.000000 15 H 2.825165 2.134569 3.097962 1.081455 0.000000 16 H 3.059756 2.127283 2.479549 1.080162 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183457 1.9914258 1.4984776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1421623793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.714173421012E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000163201 0.000000102 0.000030593 2 1 -0.000018216 0.000000004 0.000006255 3 6 -0.000103335 -0.000000130 -0.000017764 4 1 -0.000004457 0.000000100 -0.000004921 5 1 -0.000008872 0.000000009 -0.000001370 6 6 0.000254972 0.000001118 -0.000010583 7 1 0.000040566 -0.000000833 -0.000040265 8 1 0.000002452 -0.000000831 0.000038105 9 6 0.000254731 -0.000000993 -0.000010228 10 1 0.000040527 0.000000834 -0.000040208 11 1 0.000002412 0.000000852 0.000038165 12 6 -0.000162270 -0.000000150 0.000029775 13 1 -0.000017912 -0.000000007 0.000005993 14 6 -0.000103867 0.000000049 -0.000017408 15 1 -0.000004732 -0.000000109 -0.000004695 16 1 -0.000008800 -0.000000016 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254972 RMS 0.000067302 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 = 0.0004673129 Magnitude of analytic gradient = 0.0004662792 Magnitude of difference = 0.0000055995 Angle between gradients (degrees)= 0.6755 Pt 43 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 = 0.860332414 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23241 # OF POINTS ALONG THE PATH = 43 # 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 -1.540093 0.733946 -0.218237 2 1 0 -2.170546 1.184592 -0.991180 3 6 0 -0.853250 1.505155 0.628390 4 1 0 -0.213830 1.117671 1.409780 5 1 0 -0.882159 2.584543 0.598884 6 6 0 2.283923 0.664028 -0.424281 7 1 0 3.090347 1.262569 -0.022679 8 1 0 1.471497 1.257176 -0.826821 9 6 0 2.284138 -0.663338 -0.424062 10 1 0 3.090757 -1.261482 -0.022262 11 1 0 1.471901 -1.256884 -0.826397 12 6 0 -1.539601 -0.734388 -0.218495 13 1 0 -2.169118 -1.185184 -0.992111 14 6 0 -0.852974 -1.505434 0.628453 15 1 0 -0.214488 -1.117799 1.410528 16 1 0 -0.881157 -2.584831 0.598565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094529 0.000000 3 C 1.335399 2.112116 0.000000 4 H 2.134633 3.098036 1.081468 0.000000 5 H 2.127269 2.479538 1.080178 1.804419 0.000000 6 C 3.830200 4.520471 3.414303 3.131826 3.841786 7 H 4.664618 5.349867 4.004335 3.604236 4.232583 8 H 3.116699 3.646473 2.753830 2.803956 3.055198 9 C 4.076703 4.855995 3.956415 3.574187 4.649794 10 H 5.046277 5.882465 4.861360 4.316412 5.564332 11 H 3.661334 4.388095 3.892504 3.671605 4.725419 12 C 1.468335 2.162780 2.490752 2.799834 3.480753 13 H 2.162780 2.369777 3.405210 3.859453 4.289333 14 C 2.490752 3.405209 3.010589 2.810633 4.090188 15 H 2.799833 3.859452 2.810630 2.235470 3.848621 16 H 3.480754 4.289331 4.090190 3.848625 5.169374 6 7 8 9 10 6 C 0.000000 7 H 1.081599 0.000000 8 H 1.083466 1.807581 0.000000 9 C 1.327365 2.126076 2.123905 0.000000 10 H 2.126074 2.524052 3.100477 1.081598 0.000000 11 H 2.123906 3.100480 2.514060 1.083467 1.807582 12 C 4.076426 5.046048 3.661025 3.829921 4.664393 13 H 4.855058 5.881605 4.387086 4.519569 5.349086 14 C 3.956632 4.861645 3.892686 3.414438 4.004493 15 H 3.575400 4.317657 3.672707 3.132952 3.605299 16 H 4.649626 5.564286 4.725222 3.841484 4.232349 11 12 13 14 15 11 H 0.000000 12 C 3.116359 0.000000 13 H 3.645494 1.094528 0.000000 14 C 2.753799 1.335399 2.112114 0.000000 15 H 2.804833 2.134630 3.098031 1.081465 0.000000 16 H 3.054643 2.127269 2.479537 1.080178 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259129 1.9635790 1.4816830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578135260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000199 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) = 0.713772013614E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=8.39D-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=1.00D-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 -0.000136594 0.000005713 0.000030388 2 1 -0.000011869 -0.000001100 0.000009298 3 6 -0.000098444 -0.000006846 -0.000018063 4 1 -0.000007987 0.000000730 -0.000007486 5 1 -0.000007990 -0.000000469 -0.000001077 6 6 0.000227190 0.000183200 -0.000009061 7 1 -0.000207560 -0.000125288 -0.000158352 8 1 0.000243000 -0.000120514 0.000154375 9 6 0.000226480 -0.000183063 -0.000008702 10 1 -0.000207268 0.000124697 -0.000158098 11 1 0.000243319 0.000121150 0.000154664 12 6 -0.000135531 -0.000005167 0.000028886 13 1 -0.000011867 0.000000874 0.000008399 14 6 -0.000098999 0.000006239 -0.000017286 15 1 -0.000007947 -0.000000582 -0.000006653 16 1 -0.000007932 0.000000425 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243319 RMS 0.000111107 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575329625 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 -1.539751 0.733947 -0.218398 2 1 0 -2.169945 1.184591 -0.991542 3 6 0 -0.853176 1.505160 0.628428 4 1 0 -0.214045 1.117682 1.410047 5 1 0 -0.882058 2.584548 0.598891 6 6 0 2.283531 0.664028 -0.424167 7 1 0 3.090491 1.262560 -0.025096 8 1 0 1.470587 1.257177 -0.824221 9 6 0 2.283747 -0.663338 -0.423948 10 1 0 3.090902 -1.261476 -0.024680 11 1 0 1.470991 -1.256882 -0.823798 12 6 0 -1.539263 -0.734388 -0.218654 13 1 0 -2.168529 -1.185184 -0.992465 14 6 0 -0.852898 -1.505439 0.628491 15 1 0 -0.214691 -1.117810 1.410788 16 1 0 -0.881059 -2.584837 0.598573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.335391 2.112095 0.000000 4 H 2.134616 3.098008 1.081461 0.000000 5 H 2.127263 2.479518 1.080179 1.804415 0.000000 6 C 3.829454 4.519552 3.413853 3.131777 3.841354 7 H 4.664327 5.349045 4.004805 3.605632 4.232985 8 H 3.114953 3.645098 2.751647 2.801678 3.053212 9 C 4.076002 4.855139 3.956029 3.574148 4.649439 10 H 5.046007 5.881716 4.861746 4.317581 5.564634 11 H 3.659847 4.386952 3.890963 3.669872 4.724138 12 C 1.468335 2.162776 2.490751 2.799828 3.480753 13 H 2.162776 2.369775 3.405201 3.859438 4.289324 14 C 2.490750 3.405199 3.010599 2.810645 4.090199 15 H 2.799827 3.859437 2.810644 2.235491 3.848637 16 H 3.480753 4.289322 4.090200 3.848641 5.169385 6 7 8 9 10 6 C 0.000000 7 H 1.081057 0.000000 8 H 1.082934 1.806300 0.000000 9 C 1.327366 2.125794 2.123635 0.000000 10 H 2.125794 2.524036 3.099726 1.081057 0.000000 11 H 2.123634 3.099725 2.514060 1.082934 1.806301 12 C 4.075728 5.045780 3.659541 3.829177 4.664105 13 H 4.854213 5.880863 4.385954 4.518661 5.348275 14 C 3.956243 4.862028 3.891144 3.413987 4.004961 15 H 3.575349 4.318814 3.670966 3.132889 3.606682 16 H 4.649274 5.564588 4.723944 3.841055 4.232753 11 12 13 14 15 11 H 0.000000 12 C 3.114616 0.000000 13 H 3.644132 1.094521 0.000000 14 C 2.751615 1.335392 2.112095 0.000000 15 H 2.802542 2.134616 3.098007 1.081459 0.000000 16 H 3.052661 2.127264 2.479518 1.080179 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260332 1.9642280 1.4820332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671214931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.713764767409E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000141104 0.000000081 0.000025185 2 1 -0.000015049 0.000000009 0.000004758 3 6 -0.000098632 -0.000000174 -0.000009386 4 1 -0.000005340 0.000000080 -0.000003204 5 1 -0.000008437 0.000000003 -0.000000699 6 6 0.000229737 0.000001108 -0.000013949 7 1 0.000034302 -0.000000800 -0.000035713 8 1 0.000004433 -0.000000773 0.000033052 9 6 0.000229359 -0.000000952 -0.000013396 10 1 0.000034241 0.000000795 -0.000035624 11 1 0.000004370 0.000000804 0.000033145 12 6 -0.000139799 -0.000000124 0.000024028 13 1 -0.000014622 -0.000000009 0.000004389 14 6 -0.000099393 0.000000058 -0.000008897 15 1 -0.000005728 -0.000000094 -0.000002886 16 1 -0.000008337 -0.000000012 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229737 RMS 0.000060213 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 = 0.0004179638 Magnitude of analytic gradient = 0.0004171706 Magnitude of difference = 0.0000051519 Angle between gradients (degrees)= 0.6985 Pt 44 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 = 0.867808272 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49355 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235373 0.699529 -0.283055 2 1 0 -1.825249 1.225214 -1.033193 3 6 0 -0.335996 1.405373 0.509471 4 1 0 -0.050996 1.044165 1.493539 5 1 0 -0.234558 2.477475 0.401698 6 6 0 1.466772 0.698392 -0.243341 7 1 0 2.020632 1.244706 0.510533 8 1 0 1.329166 1.240571 -1.171644 9 6 0 1.467013 -0.697976 -0.243190 10 1 0 2.021034 -1.243901 0.510850 11 1 0 1.329704 -1.240417 -1.171385 12 6 0 -1.235184 -0.699892 -0.283080 13 1 0 -1.824942 -1.225750 -1.033183 14 6 0 -0.335541 -1.405449 0.509408 15 1 0 -0.050718 -1.044275 1.493537 16 1 0 -0.233784 -2.477518 0.401556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089498 0.000000 3 C 1.391112 2.151777 0.000000 4 H 2.162824 3.092754 1.086318 0.000000 5 H 2.152118 2.481404 1.082269 1.811129 0.000000 6 C 2.702436 3.426194 2.077623 2.332365 2.544746 7 H 3.395375 4.144185 2.362099 2.301774 2.572440 8 H 2.767522 3.157489 2.371934 3.007760 2.539797 9 C 3.042613 3.893809 2.870786 2.890611 3.659878 10 H 3.874454 4.824365 3.546019 3.239481 4.352959 11 H 3.336486 4.006515 3.549653 3.771931 4.329460 12 C 1.399421 2.148693 2.422564 2.756884 3.400858 13 H 2.148716 2.450964 3.394046 3.831934 4.278093 14 C 2.422525 3.394000 2.810822 2.655200 3.885730 15 H 2.756907 3.831959 2.655286 2.088439 3.691697 16 H 3.400808 4.278024 3.885735 3.691624 4.954993 6 7 8 9 10 6 C 0.000000 7 H 1.083303 0.000000 8 H 1.083808 1.818753 0.000000 9 C 1.396368 2.156062 2.153832 0.000000 10 H 2.156042 2.488607 3.079297 1.083306 0.000000 11 H 2.153842 3.079296 2.480988 1.083809 1.818753 12 C 3.042588 3.874483 3.336291 2.702491 3.395471 13 H 3.893784 4.824381 4.006284 3.426310 4.144382 14 C 2.870733 3.546107 3.549452 2.077528 2.362106 15 H 2.890745 3.239787 3.771974 2.332306 2.301670 16 H 3.659807 4.353070 4.329198 2.544637 2.572540 11 12 13 14 15 11 H 0.000000 12 C 2.767653 0.000000 13 H 3.157706 1.089493 0.000000 14 C 2.371780 1.391116 2.151789 0.000000 15 H 3.007631 2.162851 3.092752 1.086315 0.000000 16 H 2.539499 2.152088 2.481367 1.082275 1.811111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149081 3.9046203 2.4736322 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1640090846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.002131 -0.000002 0.000318 Rot= 0.999953 0.000000 0.009671 0.000001 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111551030221 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=2.26D-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 -0.002138876 -0.005694314 -0.002610551 2 1 -0.000441571 0.000184040 0.000568458 3 6 0.015814956 -0.003675754 -0.003220608 4 1 -0.001148670 0.000425001 0.000476450 5 1 0.000256239 -0.000205872 -0.000173135 6 6 -0.014002969 0.008149829 0.005660237 7 1 0.000798182 -0.000325781 -0.000483034 8 1 0.000857613 -0.000320800 -0.000221827 9 6 -0.014002303 -0.008153206 0.005659501 10 1 0.000798165 0.000324476 -0.000483430 11 1 0.000859276 0.000322905 -0.000223763 12 6 -0.002130034 0.005702898 -0.002602810 13 1 -0.000439474 -0.000182688 0.000566483 14 6 0.015811297 0.003665520 -0.003216273 15 1 -0.001148972 -0.000420348 0.000475607 16 1 0.000257141 0.000204093 -0.000171304 ------------------------------------------------------------------- Cartesian Forces: Max 0.015814956 RMS 0.005068472 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 = 0.000020009 at pt 45 Maximum DWI gradient std dev = 0.028076046 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237655 0.693362 -0.285857 2 1 0 -1.831638 1.228018 -1.025848 3 6 0 -0.318709 1.401353 0.505670 4 1 0 -0.065760 1.049232 1.502122 5 1 0 -0.231663 2.475221 0.399541 6 6 0 1.451342 0.707055 -0.237071 7 1 0 2.032511 1.241365 0.505137 8 1 0 1.340570 1.237262 -1.176089 9 6 0 1.451584 -0.706642 -0.236923 10 1 0 2.032907 -1.240569 0.505445 11 1 0 1.341124 -1.237085 -1.175847 12 6 0 -1.237458 -0.693719 -0.285877 13 1 0 -1.831305 -1.228540 -1.025854 14 6 0 -0.318258 -1.401435 0.505613 15 1 0 -0.065485 -1.049312 1.502110 16 1 0 -0.230885 -2.475275 0.399423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089155 0.000000 3 C 1.404361 2.159756 0.000000 4 H 2.167222 3.088838 1.086687 0.000000 5 H 2.157965 2.479348 1.082605 1.810152 0.000000 6 C 2.689474 3.416361 2.041273 2.333125 2.522735 7 H 3.408807 4.156409 2.356657 2.331015 2.580705 8 H 2.781292 3.175777 2.368216 3.030830 2.546973 9 C 3.032229 3.891639 2.851145 2.899949 3.655498 10 H 3.881086 4.834613 3.536927 3.262048 4.352768 11 H 3.341977 4.020653 3.541737 3.791845 4.328594 12 C 1.387081 2.143287 2.420739 2.758205 3.394644 13 H 2.143297 2.456558 3.398507 3.833543 4.278838 14 C 2.420721 3.398487 2.802788 2.657547 3.879074 15 H 2.758210 3.833549 2.657589 2.098545 3.696703 16 H 3.394621 4.278806 3.879078 3.696669 4.950496 6 7 8 9 10 6 C 0.000000 7 H 1.083567 0.000000 8 H 1.084041 1.818053 0.000000 9 C 1.413696 2.163991 2.161739 0.000000 10 H 2.163975 2.481933 3.073521 1.083571 0.000000 11 H 2.161742 3.073506 2.474347 1.084043 1.818054 12 C 3.032193 3.881102 3.341766 2.689519 3.408889 13 H 3.891590 4.834608 4.020391 3.416453 4.156580 14 C 2.851103 3.537019 3.541546 2.041186 2.356662 15 H 2.900058 3.262322 3.791855 2.333058 2.330916 16 H 3.655439 4.352878 4.328352 2.522638 2.580794 11 12 13 14 15 11 H 0.000000 12 C 2.781435 0.000000 13 H 3.175984 1.089152 0.000000 14 C 2.368093 1.404367 2.159767 0.000000 15 H 3.030720 2.167226 3.088826 1.086689 0.000000 16 H 2.546724 2.157954 2.479335 1.082609 1.810151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259189 3.9383748 2.4886783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404476162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000205 0.000001 0.000165 Rot= 1.000000 0.000000 -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) = 0.107294832464 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.23D-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=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-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=2.58D-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 -0.004036786 -0.010448712 -0.005167468 2 1 -0.001042873 0.000453202 0.001254361 3 6 0.032909409 -0.007855648 -0.007430053 4 1 -0.002352102 0.000869828 0.001118033 5 1 0.000491081 -0.000407231 -0.000360221 6 6 -0.029491752 0.016258295 0.012085129 7 1 0.001760152 -0.000646382 -0.000959810 8 1 0.001760144 -0.000636356 -0.000541422 9 6 -0.029488472 -0.016266677 0.012080761 10 1 0.001759003 0.000645931 -0.000960174 11 1 0.001761379 0.000638282 -0.000542397 12 6 -0.004032449 0.010451043 -0.005165162 13 1 -0.001041259 -0.000453034 0.001253452 14 6 0.032906017 0.007860162 -0.007424120 15 1 -0.002352357 -0.000869552 0.001117905 16 1 0.000490866 0.000406849 -0.000358816 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909409 RMS 0.010510514 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 = 0.000013473 at pt 17 Maximum DWI gradient std dev = 0.010496997 at pt 13 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239757 0.688006 -0.288584 2 1 0 -1.838577 1.231084 -1.017819 3 6 0 -0.301332 1.397259 0.501640 4 1 0 -0.080254 1.054547 1.509651 5 1 0 -0.228629 2.472877 0.397308 6 6 0 1.435739 0.715573 -0.230639 7 1 0 2.043910 1.237485 0.499485 8 1 0 1.351443 1.233415 -1.179891 9 6 0 1.435984 -0.715165 -0.230493 10 1 0 2.044299 -1.236691 0.499791 11 1 0 1.352004 -1.233229 -1.179655 12 6 0 -1.239559 -0.688363 -0.288604 13 1 0 -1.838236 -1.231606 -1.017829 14 6 0 -0.300882 -1.397337 0.501585 15 1 0 -0.079980 -1.054627 1.509639 16 1 0 -0.227853 -2.472931 0.397196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088716 0.000000 3 C 1.417087 2.167832 0.000000 4 H 2.170818 3.083986 1.087389 0.000000 5 H 2.163005 2.477209 1.083109 1.808586 0.000000 6 C 2.676266 3.406839 2.004580 2.332755 2.500511 7 H 3.421323 4.168448 2.350679 2.359232 2.588642 8 H 2.793961 3.194136 2.363483 3.052112 2.553517 9 C 3.021896 3.889796 2.831363 2.908429 3.650846 10 H 3.887290 4.844562 3.526993 3.283795 4.351736 11 H 3.346995 4.034704 3.532667 3.810203 4.326712 12 C 1.376369 2.138891 2.419623 2.759609 3.389084 13 H 2.138898 2.462690 3.403203 3.834729 4.279794 14 C 2.419610 3.403189 2.794596 2.660190 3.872293 15 H 2.759613 3.834734 2.660227 2.109174 3.701711 16 H 3.389066 4.279770 3.872296 3.701681 4.945808 6 7 8 9 10 6 C 0.000000 7 H 1.084133 0.000000 8 H 1.084595 1.816543 0.000000 9 C 1.430738 2.171471 2.169209 0.000000 10 H 2.171454 2.474177 3.066400 1.084137 0.000000 11 H 2.169211 3.066378 2.466645 1.084598 1.816543 12 C 3.021856 3.887306 3.346777 2.676308 3.421397 13 H 3.889741 4.844555 4.034433 3.406923 4.168606 14 C 2.831324 3.527087 3.532478 2.004495 2.350678 15 H 2.908536 3.284068 3.810208 2.332690 2.359132 16 H 3.650792 4.351846 4.326475 2.500418 2.588724 11 12 13 14 15 11 H 0.000000 12 C 2.794109 0.000000 13 H 3.194341 1.088713 0.000000 14 C 2.363373 1.417095 2.167843 0.000000 15 H 3.052013 2.170817 3.083971 1.087391 0.000000 16 H 2.553286 2.162996 2.477200 1.083112 1.808585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371672 3.9732221 2.5035729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268853964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000157 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) = 0.100374155779 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-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=9.20D-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=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 -0.004978666 -0.012408565 -0.006883452 2 1 -0.001587024 0.000714988 0.001897686 3 6 0.046275119 -0.011419489 -0.011352316 4 1 -0.003171167 0.001233933 0.001419297 5 1 0.000732869 -0.000572683 -0.000532529 6 6 -0.041960748 0.021935727 0.017452463 7 1 0.002371367 -0.000978134 -0.001337368 8 1 0.002316107 -0.000963561 -0.000664942 9 6 -0.041956139 -0.021947539 0.017446935 10 1 0.002369688 0.000977739 -0.001337529 11 1 0.002317447 0.000965641 -0.000666057 12 6 -0.004975360 0.012409330 -0.006881883 13 1 -0.001585449 -0.000715218 0.001897055 14 6 0.046271022 0.011429925 -0.011345265 15 1 -0.003171454 -0.001234621 0.001419209 16 1 0.000732389 0.000572525 -0.000531304 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275119 RMS 0.014733117 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 = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006501813 at pt 24 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241503 0.683658 -0.291110 2 1 0 -1.845967 1.234481 -1.009036 3 6 0 -0.283860 1.392888 0.497158 4 1 0 -0.094010 1.059964 1.515918 5 1 0 -0.225108 2.470313 0.394803 6 6 0 1.419784 0.723641 -0.223957 7 1 0 2.054352 1.233070 0.493756 8 1 0 1.361361 1.229045 -1.182838 9 6 0 1.420030 -0.723237 -0.223813 10 1 0 2.054734 -1.232277 0.494063 11 1 0 1.361927 -1.228850 -1.182607 12 6 0 -1.241303 -0.684015 -0.291129 13 1 0 -1.845619 -1.235005 -1.009048 14 6 0 -0.283412 -1.392962 0.497106 15 1 0 -0.093737 -1.060049 1.515905 16 1 0 -0.224335 -2.470368 0.394697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088209 0.000000 3 C 1.428794 2.175750 0.000000 4 H 2.173407 3.078181 1.088464 0.000000 5 H 2.166950 2.474920 1.083869 1.806424 0.000000 6 C 2.662434 3.397416 1.967308 2.330632 2.477780 7 H 3.432278 4.179818 2.343671 2.385422 2.595477 8 H 2.804911 3.212038 2.357113 3.070826 2.558629 9 C 3.011252 3.887926 2.810876 2.915268 3.645261 10 H 3.892619 4.853830 3.515754 3.303885 4.349334 11 H 3.351164 4.048297 3.521893 3.826285 4.323275 12 C 1.367673 2.135799 2.419012 2.761007 3.384219 13 H 2.135804 2.469486 3.407868 3.835423 4.280915 14 C 2.419003 3.407858 2.785850 2.662837 3.865069 15 H 2.761011 3.835427 2.662873 2.120012 3.706424 16 H 3.384205 4.280895 3.865073 3.706395 4.940681 6 7 8 9 10 6 C 0.000000 7 H 1.085038 0.000000 8 H 1.085495 1.814173 0.000000 9 C 1.446878 2.178166 2.175908 0.000000 10 H 2.178149 2.465347 3.057919 1.085043 0.000000 11 H 2.175909 3.057891 2.457894 1.085498 1.814171 12 C 3.011211 3.892635 3.350941 2.662474 3.432343 13 H 3.887868 4.853823 4.048020 3.397494 4.179965 14 C 2.810839 3.515850 3.521705 1.967224 2.343663 15 H 2.915375 3.304160 3.826287 2.330570 2.385320 16 H 3.645209 4.349446 4.323043 2.477692 2.595553 11 12 13 14 15 11 H 0.000000 12 C 2.805064 0.000000 13 H 3.212244 1.088207 0.000000 14 C 2.357013 1.428802 2.175762 0.000000 15 H 3.070736 2.173403 3.078163 1.088467 0.000000 16 H 2.558414 2.166942 2.474911 1.083873 1.806423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498394 4.0104917 2.5189320 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345484367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.915995174030E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 -0.004804308 -0.011843434 -0.007528193 2 1 -0.001977204 0.000927016 0.002428232 3 6 0.054812289 -0.014237334 -0.014770390 4 1 -0.003502858 0.001456367 0.001368271 5 1 0.001004166 -0.000720900 -0.000701526 6 6 -0.050513119 0.024464275 0.021339780 7 1 0.002529019 -0.001270917 -0.001560302 8 1 0.002450281 -0.001251770 -0.000576753 9 6 -0.050507619 -0.024478267 0.021333055 10 1 0.002527018 0.001270426 -0.001560333 11 1 0.002451597 0.001253995 -0.000577881 12 6 -0.004801027 0.011843546 -0.007526974 13 1 -0.001975661 -0.000927535 0.002427730 14 6 0.054806983 0.014251094 -0.014762504 15 1 -0.003503075 -0.001457433 0.001368205 16 1 0.001003518 0.000720871 -0.000700416 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812289 RMS 0.017437650 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004530096 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242861 0.680238 -0.293413 2 1 0 -1.853676 1.238177 -0.999507 3 6 0 -0.266348 1.388233 0.492201 4 1 0 -0.106723 1.065369 1.520803 5 1 0 -0.220954 2.467510 0.391962 6 6 0 1.403495 0.731182 -0.217027 7 1 0 2.063523 1.228169 0.488101 8 1 0 1.370046 1.224198 -1.184835 9 6 0 1.403744 -0.730782 -0.216886 10 1 0 2.063896 -1.227379 0.488407 11 1 0 1.370617 -1.223994 -1.184609 12 6 0 -1.242661 -0.680595 -0.293431 13 1 0 -1.853323 -1.238703 -0.999521 14 6 0 -0.265901 -1.388303 0.492152 15 1 0 -0.106451 -1.065457 1.520791 16 1 0 -0.220183 -2.467565 0.391859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.439453 2.183420 0.000000 4 H 2.174975 3.071429 1.089836 0.000000 5 H 2.169878 2.472494 1.084872 1.803699 0.000000 6 C 2.647949 3.387992 1.929533 2.326477 2.454493 7 H 3.441390 4.190170 2.335366 2.408930 2.600777 8 H 2.813860 3.229076 2.348860 3.086511 2.561912 9 C 3.000225 3.885883 2.789666 2.920142 3.638600 10 H 3.896780 4.862122 3.503067 3.321765 4.345347 11 H 3.354191 4.061111 3.509284 3.839657 4.318087 12 C 1.360833 2.133910 2.418771 2.762280 3.379972 13 H 2.133914 2.476881 3.412407 3.835544 4.282157 14 C 2.418765 3.412400 2.776535 2.665326 3.857375 15 H 2.762285 3.835548 2.665363 2.130826 3.710690 16 H 3.379960 4.282140 3.857379 3.710661 4.935074 6 7 8 9 10 6 C 0.000000 7 H 1.086203 0.000000 8 H 1.086663 1.810977 0.000000 9 C 1.461964 2.183989 2.181744 0.000000 10 H 2.183971 2.455549 3.048179 1.086208 0.000000 11 H 2.181745 3.048144 2.448192 1.086666 1.810975 12 C 3.000182 3.896797 3.353964 2.647987 3.441448 13 H 3.885822 4.862115 4.060829 3.388065 4.190306 14 C 2.789630 3.503164 3.509098 1.929451 2.335352 15 H 2.920250 3.322041 3.839658 2.326417 2.408826 16 H 3.638551 4.345460 4.317858 2.454408 2.600846 11 12 13 14 15 11 H 0.000000 12 C 2.814018 0.000000 13 H 3.229282 1.087638 0.000000 14 C 2.348769 1.439462 2.183432 0.000000 15 H 3.086430 2.174970 3.071408 1.089840 0.000000 16 H 2.561710 2.169872 2.472486 1.084876 1.803698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643002 4.0504932 2.5349135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671672767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.817219770640E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-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=6.68D-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=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-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 -0.003917857 -0.010027321 -0.007432380 2 1 -0.002221267 0.001084821 0.002845160 3 6 0.059523967 -0.016329822 -0.017612550 4 1 -0.003463836 0.001555357 0.001104561 5 1 0.001284569 -0.000845187 -0.000863680 6 6 -0.055841877 0.024713130 0.023962872 7 1 0.002358552 -0.001498684 -0.001639392 8 1 0.002276427 -0.001476871 -0.000365143 9 6 -0.055835746 -0.024728224 0.023954984 10 1 0.002356407 0.001498030 -0.001639359 11 1 0.002277608 0.001479134 -0.000366251 12 6 -0.003914212 0.010027200 -0.007431427 13 1 -0.002219747 -0.001085539 0.002844738 14 6 0.059517167 0.016345239 -0.017603984 15 1 -0.003463947 -0.001556528 0.001104497 16 1 0.001283793 0.000845266 -0.000862649 ------------------------------------------------------------------- Cartesian Forces: Max 0.059523967 RMS 0.018978976 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303862 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243829 0.677609 -0.295493 2 1 0 -1.861599 1.242131 -0.989236 3 6 0 -0.248847 1.383321 0.486780 4 1 0 -0.118178 1.070671 1.524284 5 1 0 -0.216084 2.464474 0.388736 6 6 0 1.386924 0.738165 -0.209865 7 1 0 2.071224 1.222857 0.482663 8 1 0 1.377313 1.218939 -1.185867 9 6 0 1.387174 -0.737770 -0.209727 10 1 0 2.071590 -1.222069 0.482970 11 1 0 1.377888 -1.218728 -1.185645 12 6 0 -1.243628 -0.677966 -0.295511 13 1 0 -1.861240 -1.242660 -0.989252 14 6 0 -0.248403 -1.383386 0.486733 15 1 0 -0.117906 -1.070764 1.524272 16 1 0 -0.215316 -2.464529 0.388636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087016 0.000000 3 C 1.449127 2.190782 0.000000 4 H 2.175587 3.063772 1.091439 0.000000 5 H 2.171938 2.469949 1.086084 1.800484 0.000000 6 C 2.632842 3.378505 1.891371 2.320165 2.430658 7 H 3.448536 4.199280 2.325617 2.429324 2.604268 8 H 2.820672 3.244958 2.338625 3.098935 2.563132 9 C 2.988784 3.883576 2.767799 2.922899 3.630834 10 H 3.899588 4.869255 3.488911 3.337076 4.339692 11 H 3.355870 4.072920 3.494843 3.850101 4.311078 12 C 1.355575 2.133053 2.418775 2.763336 3.376236 13 H 2.133056 2.484791 3.416761 3.835053 4.283483 14 C 2.418771 3.416757 2.766707 2.667559 3.849244 15 H 2.763341 3.835058 2.667596 2.141436 3.714430 16 H 3.376226 4.283469 3.849247 3.714401 4.929003 6 7 8 9 10 6 C 0.000000 7 H 1.087561 0.000000 8 H 1.088033 1.807076 0.000000 9 C 1.475934 2.188923 2.186699 0.000000 10 H 2.188905 2.444925 3.037360 1.087566 0.000000 11 H 2.186700 3.037318 2.437666 1.088036 1.807072 12 C 2.988739 3.899606 3.355639 2.632879 3.448587 13 H 3.883514 4.869248 4.072635 3.378574 4.199407 14 C 2.767765 3.489010 3.494658 1.891292 2.325598 15 H 2.923007 3.337355 3.850100 2.320108 2.429218 16 H 3.630788 4.339806 4.310854 2.430577 2.604332 11 12 13 14 15 11 H 0.000000 12 C 2.820834 0.000000 13 H 3.245164 1.087014 0.000000 14 C 2.338542 1.449136 2.190794 0.000000 15 H 3.098861 2.175580 3.063749 1.091443 0.000000 16 H 2.562943 2.171932 2.469941 1.086088 1.800482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807303 4.0933244 2.5515838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264697465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.712776584866E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.002713689 -0.007926749 -0.006937058 2 1 -0.002349391 0.001192030 0.003165564 3 6 0.061477812 -0.017710600 -0.019825656 4 1 -0.003188611 0.001565676 0.000746942 5 1 0.001548393 -0.000937001 -0.001012636 6 6 -0.058691691 0.023605961 0.025575570 7 1 0.001996536 -0.001655905 -0.001605056 8 1 0.001919769 -0.001635542 -0.000107887 9 6 -0.058685015 -0.023621328 0.025566631 10 1 0.001994389 0.001655078 -0.001605010 11 1 0.001920753 0.001637754 -0.000108966 12 6 -0.002709653 0.007926605 -0.006936330 13 1 -0.002347898 -0.001192878 0.003165190 14 6 0.061469389 0.017726526 -0.019816519 15 1 -0.003188613 -0.001566794 0.000746886 16 1 0.001547522 0.000937166 -0.001011666 ------------------------------------------------------------------- Cartesian Forces: Max 0.061477812 RMS 0.019695652 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475712 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244421 0.675614 -0.297364 2 1 0 -1.869660 1.246302 -0.978210 3 6 0 -0.231407 1.378199 0.480918 4 1 0 -0.128257 1.075821 1.526415 5 1 0 -0.210470 2.461237 0.385093 6 6 0 1.370126 0.744591 -0.202495 7 1 0 2.077375 1.217209 0.477569 8 1 0 1.383075 1.213330 -1.185984 9 6 0 1.370378 -0.744200 -0.202359 10 1 0 2.077734 -1.216424 0.477875 11 1 0 1.383653 -1.213112 -1.185766 12 6 0 -1.244218 -0.675971 -0.297381 13 1 0 -1.869296 -1.246834 -0.978226 14 6 0 -0.230965 -1.378260 0.480874 15 1 0 -0.127986 -1.075917 1.526403 16 1 0 -0.209704 -2.461291 0.384997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086352 0.000000 3 C 1.457925 2.197800 0.000000 4 H 2.175352 3.055273 1.093223 0.000000 5 H 2.173304 2.467301 1.087471 1.796874 0.000000 6 C 2.617176 3.368925 1.852949 2.311709 2.406328 7 H 3.453718 4.207044 2.314390 2.446402 2.605837 8 H 2.825336 3.259531 2.326435 3.108078 2.562214 9 C 2.976923 3.880965 2.745389 2.923533 3.622017 10 H 3.900963 4.875153 3.473356 3.349659 4.332398 11 H 3.356086 4.083606 3.478670 3.857592 4.302286 12 C 1.351585 2.133036 2.418916 2.764123 3.372904 13 H 2.133038 2.493137 3.420904 3.833950 4.284873 14 C 2.418914 3.420902 2.756459 2.669498 3.840746 15 H 2.764130 3.833956 2.669535 2.151738 3.717641 16 H 3.372896 4.284861 3.840749 3.717611 4.922528 6 7 8 9 10 6 C 0.000000 7 H 1.089061 0.000000 8 H 1.089557 1.802630 0.000000 9 C 1.488792 2.193005 2.190800 0.000000 10 H 2.192987 2.433632 3.025670 1.089066 0.000000 11 H 2.190800 3.025622 2.426442 1.089561 1.802626 12 C 2.976877 3.900981 3.355852 2.617212 3.453762 13 H 3.880901 4.875147 4.083319 3.368991 4.207161 14 C 2.745357 3.473457 3.478489 1.852873 2.314366 15 H 2.923641 3.349939 3.857590 2.311655 2.446293 16 H 3.621974 4.332512 4.302066 2.406252 2.605896 11 12 13 14 15 11 H 0.000000 12 C 2.825500 0.000000 13 H 3.259737 1.086350 0.000000 14 C 2.326361 1.457934 2.197812 0.000000 15 H 3.108011 2.175343 3.055248 1.093227 0.000000 16 H 2.562037 2.173298 2.467292 1.087475 1.796871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991671 4.1389414 2.5689425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126271429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.606461721138E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=2.51D-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=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 -0.001437509 -0.006012707 -0.006255153 2 1 -0.002388854 0.001253921 0.003404404 3 6 0.061364967 -0.018396292 -0.021377340 4 1 -0.002780186 0.001518337 0.000371953 5 1 0.001774653 -0.000991187 -0.001143834 6 6 -0.059553845 0.021736375 0.026343144 7 1 0.001544361 -0.001745893 -0.001487458 8 1 0.001476018 -0.001732925 0.000144372 9 6 -0.059546609 -0.021751348 0.026333315 10 1 0.001542322 0.001744914 -0.001487433 11 1 0.001476777 0.001735026 0.000143319 12 6 -0.001433207 0.006012641 -0.006254619 13 1 -0.002387404 -0.001254848 0.003404053 14 6 0.061354900 0.018411882 -0.021367730 15 1 -0.002780096 -0.001519319 0.000371916 16 1 0.001773711 0.000991423 -0.001142909 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364967 RMS 0.019788387 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= -0.0038881473 Current lowest Hessian eigenvalue = 0.0003116860 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967147 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 = 1.82887 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244657 0.674107 -0.299043 2 1 0 -1.877820 1.250661 -0.966388 3 6 0 -0.214068 1.372924 0.474651 4 1 0 -0.136930 1.080806 1.527299 5 1 0 -0.204115 2.457845 0.381001 6 6 0 1.353160 0.750481 -0.194940 7 1 0 2.081979 1.211292 0.472913 8 1 0 1.387332 1.207417 -1.185274 9 6 0 1.353414 -0.750094 -0.194807 10 1 0 2.082331 -1.210510 0.473219 11 1 0 1.387912 -1.207192 -1.185059 12 6 0 -1.244453 -0.674464 -0.299061 13 1 0 -1.877452 -1.251196 -0.966405 14 6 0 -0.213630 -1.372980 0.474609 15 1 0 -0.136658 -1.080906 1.527286 16 1 0 -0.203353 -2.457898 0.380908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085660 0.000000 3 C 1.465968 2.204453 0.000000 4 H 2.174395 3.045985 1.095149 0.000000 5 H 2.174145 2.464556 1.089001 1.792972 0.000000 6 C 2.601024 3.359247 1.814384 2.301215 2.381576 7 H 3.457021 4.213448 2.301730 2.460145 2.605488 8 H 2.827930 3.272766 2.312406 3.114074 2.559197 9 C 2.964657 3.878045 2.722568 2.922151 3.612246 10 H 3.900900 4.879818 3.456527 3.359514 4.323559 11 H 3.354807 4.093148 3.460921 3.862248 4.291804 12 C 1.348571 2.133679 2.419115 2.764629 3.369888 13 H 2.133680 2.501857 3.424834 3.832260 4.286320 14 C 2.419116 3.424835 2.745904 2.671162 3.831980 15 H 2.764636 3.832266 2.671201 2.161712 3.720387 16 H 3.369881 4.286310 3.831983 3.720357 4.915742 6 7 8 9 10 6 C 0.000000 7 H 1.090665 0.000000 8 H 1.091201 1.797813 0.000000 9 C 1.500575 2.196290 2.194089 0.000000 10 H 2.196272 2.421802 3.013303 1.090670 0.000000 11 H 2.194089 3.013248 2.414609 1.091205 1.797808 12 C 2.964608 3.900919 3.354570 2.601058 3.457059 13 H 3.877979 4.879813 4.092859 3.359310 4.213556 14 C 2.722538 3.456629 3.460743 1.814313 2.301702 15 H 2.922259 3.359795 3.862246 2.301164 2.460034 16 H 3.612205 4.323674 4.291589 2.381505 2.605542 11 12 13 14 15 11 H 0.000000 12 C 2.828098 0.000000 13 H 3.272972 1.085659 0.000000 14 C 2.312340 1.465977 2.204463 0.000000 15 H 3.114013 2.174385 3.045958 1.095153 0.000000 16 H 2.559031 2.174140 2.464546 1.089005 1.792969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195478 4.1872222 2.5869441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1248204951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.501226090198E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=2.38D-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=9.23D-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 -0.000224211 -0.004441348 -0.005499070 2 1 -0.002360208 0.001275486 0.003570411 3 6 0.059558895 -0.018398944 -0.022241100 4 1 -0.002310987 0.001437561 0.000025287 5 1 0.001947817 -0.001004622 -0.001254280 6 6 -0.058695439 0.019427264 0.026349549 7 1 0.001071320 -0.001774881 -0.001312089 8 1 0.001012916 -0.001776485 0.000361631 9 6 -0.058687620 -0.019441297 0.026339040 10 1 0.001069466 0.001773796 -0.001312116 11 1 0.001013452 0.001778439 0.000360601 12 6 -0.000219846 0.004441390 -0.005498706 13 1 -0.002358816 -0.001276447 0.003570068 14 6 0.059547264 0.018413550 -0.022231122 15 1 -0.002310833 -0.001438366 0.000025288 16 1 0.001946830 0.001004903 -0.001253392 ------------------------------------------------------------------- Cartesian Forces: Max 0.059558895 RMS 0.019354459 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660548 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244560 0.672964 -0.300554 2 1 0 -1.886081 1.255191 -0.953685 3 6 0 -0.196867 1.367556 0.468007 4 1 0 -0.144228 1.085661 1.527056 5 1 0 -0.197033 2.454352 0.376412 6 6 0 1.336076 0.755855 -0.187219 7 1 0 2.085098 1.205149 0.468767 8 1 0 1.390141 1.201215 -1.183839 9 6 0 1.336332 -0.755472 -0.187089 10 1 0 2.085444 -1.204371 0.469073 11 1 0 1.390722 -1.200984 -1.183628 12 6 0 -1.244355 -0.673321 -0.300572 13 1 0 -1.885708 -1.255730 -0.953703 14 6 0 -0.196433 -1.367609 0.467968 15 1 0 -0.143955 -1.085763 1.527044 16 1 0 -0.196275 -2.454404 0.376322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084950 0.000000 3 C 1.473365 2.210718 0.000000 4 H 2.172835 3.035930 1.097188 0.000000 5 H 2.174612 2.461711 1.090648 1.788878 0.000000 6 C 2.584453 3.349492 1.775785 2.288844 2.356479 7 H 3.458569 4.218547 2.287738 2.470657 2.603298 8 H 2.828584 3.284739 2.296706 3.117145 2.554184 9 C 2.952001 3.874840 2.699463 2.918925 3.601626 10 H 3.899441 4.883308 3.438570 3.366751 4.313298 11 H 3.352046 4.101598 3.441763 3.864275 4.279739 12 C 1.346284 2.134837 2.419323 2.764873 3.367124 13 H 2.134838 2.510921 3.428567 3.830017 4.287835 14 C 2.419325 3.428570 2.735165 2.672626 3.823057 15 H 2.764881 3.830024 2.672665 2.171424 3.722792 16 H 3.367119 4.287827 3.823060 3.722762 4.908755 6 7 8 9 10 6 C 0.000000 7 H 1.092345 0.000000 8 H 1.092942 1.792788 0.000000 9 C 1.511327 2.198825 2.196596 0.000000 10 H 2.198809 2.409521 3.000402 1.092350 0.000000 11 H 2.196596 3.000341 2.402199 1.092945 1.792783 12 C 2.951951 3.899460 3.351807 2.584487 3.458602 13 H 3.874772 4.883303 4.101307 3.349552 4.218646 14 C 2.699435 3.438672 3.441590 1.775719 2.287708 15 H 2.919031 3.367033 3.864273 2.288797 2.470545 16 H 3.601588 4.313414 4.279529 2.356413 2.603349 11 12 13 14 15 11 H 0.000000 12 C 2.828753 0.000000 13 H 3.284943 1.084949 0.000000 14 C 2.296648 1.473374 2.210728 0.000000 15 H 3.117090 2.172824 3.035901 1.097193 0.000000 16 H 2.554029 2.174606 2.461700 1.090652 1.788875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417550 4.2380194 2.6055169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617536433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.399656798149E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 0.000851822 -0.003217817 -0.004722021 2 1 -0.002277907 0.001260097 0.003666342 3 6 0.056221881 -0.017715532 -0.022382794 4 1 -0.001831214 0.001341626 -0.000266489 5 1 0.002056309 -0.000975040 -0.001341880 6 6 -0.056221923 0.016833854 0.025619702 7 1 0.000623977 -0.001749135 -0.001099378 8 1 0.000577661 -0.001772901 0.000527043 9 6 -0.056213567 -0.016846477 0.025608774 10 1 0.000622361 0.001748000 -0.001099476 11 1 0.000577988 0.001774693 0.000526036 12 6 0.000856033 0.003217958 -0.004721803 13 1 -0.002276596 -0.001261055 0.003665995 14 6 0.056208898 0.017728626 -0.022372592 15 1 -0.001831024 -0.001342239 -0.000266434 16 1 0.002055302 0.000975343 -0.001341026 ------------------------------------------------------------------- Cartesian Forces: Max 0.056221923 RMS 0.018427028 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488857 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35143 # 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 -1.244143 0.672088 -0.301915 2 1 0 -1.894490 1.259897 -0.939945 3 6 0 -0.179841 1.362166 0.461007 4 1 0 -0.150232 1.090468 1.525809 5 1 0 -0.189223 2.450822 0.371244 6 6 0 1.318920 0.760725 -0.179345 7 1 0 2.086825 1.198796 0.465187 8 1 0 1.391598 1.194703 -1.181787 9 6 0 1.319179 -0.760346 -0.179218 10 1 0 2.087165 -1.198022 0.465493 11 1 0 1.392180 -1.194465 -1.181579 12 6 0 -1.243936 -0.672444 -0.301933 13 1 0 -1.894113 -1.260439 -0.939965 14 6 0 -0.179410 -1.362215 0.460972 15 1 0 -0.149958 -1.090572 1.525796 16 1 0 -0.188469 -2.450873 0.371157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 C 1.480202 2.216563 0.000000 4 H 2.170774 3.025076 1.099317 0.000000 5 H 2.174832 2.458750 1.092390 1.784686 0.000000 6 C 2.567522 3.339714 1.737258 2.274793 2.331109 7 H 3.458499 4.222440 2.272549 2.478119 2.599383 8 H 2.827442 3.295620 2.279525 3.117559 2.547300 9 C 2.938969 3.871403 2.676192 2.914069 3.590248 10 H 3.896645 4.885714 3.419635 3.371558 4.301731 11 H 3.347839 4.109073 3.421360 3.863923 4.266171 12 C 1.344532 2.136405 2.419508 2.764903 3.364577 13 H 2.136405 2.520337 3.432129 3.827261 4.289449 14 C 2.419512 3.432134 2.724381 2.674020 3.814105 15 H 2.764912 3.827268 2.674059 2.181040 3.725051 16 H 3.364574 4.289442 3.814107 3.725021 4.901695 6 7 8 9 10 6 C 0.000000 7 H 1.094078 0.000000 8 H 1.094765 1.787703 0.000000 9 C 1.521070 2.200630 2.198318 0.000000 10 H 2.200615 2.396818 2.987051 1.094082 0.000000 11 H 2.198319 2.986983 2.389168 1.094768 1.787698 12 C 2.938917 3.896663 3.347599 2.567556 3.458528 13 H 3.871333 4.885709 4.108782 3.339771 4.222533 14 C 2.676167 3.419739 3.421191 1.737199 2.272519 15 H 2.914173 3.371839 3.863921 2.274750 2.478006 16 H 3.590213 4.301847 4.265966 2.331050 2.599432 11 12 13 14 15 11 H 0.000000 12 C 2.827613 0.000000 13 H 3.295823 1.084229 0.000000 14 C 2.279476 1.480211 2.216571 0.000000 15 H 3.117510 2.170763 3.025046 1.099321 0.000000 16 H 2.547155 2.174826 2.458738 1.092394 1.784683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656459 4.2911931 2.6245727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6219756629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.304272757269E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=9.98D-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 0.001743560 -0.002289487 -0.003944108 2 1 -0.002151572 0.001208762 0.003689188 3 6 0.051380841 -0.016323035 -0.021754380 4 1 -0.001376028 0.001244283 -0.000488144 5 1 0.002090597 -0.000900220 -0.001404870 6 6 -0.052123859 0.014016078 0.024136619 7 1 0.000234164 -0.001673090 -0.000865114 8 1 0.000203388 -0.001726293 0.000631460 9 6 -0.052115153 -0.014026885 0.024125600 10 1 0.000232820 0.001671967 -0.000865297 11 1 0.000203528 0.001727921 0.000630481 12 6 0.001747416 0.002289694 -0.003944023 13 1 -0.002150366 -0.001209685 0.003688830 14 6 0.051366893 0.016334180 -0.021744162 15 1 -0.001375831 -0.001244713 -0.000488029 16 1 0.002089601 0.000900523 -0.001404053 ------------------------------------------------------------------- Cartesian Forces: Max 0.052123859 RMS 0.016999609 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431094 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61271 # 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 -1.243410 0.671405 -0.303143 2 1 0 -1.903166 1.264803 -0.924898 3 6 0 -0.163032 1.356839 0.453657 4 1 0 -0.155056 1.095380 1.523662 5 1 0 -0.180650 2.447335 0.365344 6 6 0 1.301736 0.765076 -0.171322 7 1 0 2.087262 1.192210 0.462228 8 1 0 1.391820 1.187808 -1.179216 9 6 0 1.301999 -0.764701 -0.171199 10 1 0 2.087597 -1.191440 0.462533 11 1 0 1.392403 -1.187564 -1.179012 12 6 0 -1.243202 -0.671762 -0.303160 13 1 0 -1.902784 -1.265349 -0.924919 14 6 0 -0.162606 -1.356884 0.453625 15 1 0 -0.154782 -1.095486 1.523650 16 1 0 -0.179900 -2.447385 0.365261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 C 1.486534 2.221925 0.000000 4 H 2.168290 3.013310 1.101515 0.000000 5 H 2.174916 2.455640 1.094207 1.780487 0.000000 6 C 2.550278 3.330016 1.698920 2.259273 2.305531 7 H 3.456935 4.225270 2.256324 2.482742 2.593868 8 H 2.824644 3.305683 2.261064 3.115592 2.538649 9 C 2.925562 3.867820 2.652865 2.907828 3.578170 10 H 3.892564 4.887156 3.399873 3.374172 4.288948 11 H 3.342218 4.115757 3.399848 3.861464 4.251120 12 C 1.343167 2.138316 2.419662 2.764802 3.362243 13 H 2.138316 2.530152 3.435561 3.824022 4.291217 14 C 2.419668 3.435567 2.713724 2.675563 3.805286 15 H 2.764811 3.824029 2.675603 2.190866 3.727455 16 H 3.362241 4.291212 3.805288 3.727424 4.894719 6 7 8 9 10 6 C 0.000000 7 H 1.095846 0.000000 8 H 1.096662 1.782694 0.000000 9 C 1.529777 2.201673 2.199194 0.000000 10 H 2.201660 2.383650 2.973258 1.095850 0.000000 11 H 2.199196 2.973183 2.375371 1.096664 1.782689 12 C 2.925508 3.892582 3.341977 2.550313 3.456960 13 H 3.867749 4.887150 4.115466 3.330071 4.225355 14 C 2.652843 3.399979 3.399686 1.698869 2.256295 15 H 2.907932 3.374452 3.861462 2.259235 2.482628 16 H 3.578138 4.289064 4.250921 2.305480 2.593916 11 12 13 14 15 11 H 0.000000 12 C 2.824815 0.000000 13 H 3.305884 1.083503 0.000000 14 C 2.261023 1.486541 2.221932 0.000000 15 H 3.115548 2.168279 3.013279 1.101519 0.000000 16 H 2.538516 2.174910 2.455627 1.094211 1.780485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910662 4.3466301 2.6440051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9040392001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.217702788739E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=2.29D-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 0.002410002 -0.001589906 -0.003165756 2 1 -0.001986544 0.001119049 0.003629276 3 6 0.044978409 -0.014178737 -0.020293464 4 1 -0.000970716 0.001156144 -0.000630515 5 1 0.002041025 -0.000777614 -0.001441255 6 6 -0.046309701 0.010986390 0.021853679 7 1 -0.000075334 -0.001547984 -0.000621364 8 1 -0.000085595 -0.001636692 0.000670117 9 6 -0.046301058 -0.010995045 0.021843009 10 1 -0.000076392 0.001546940 -0.000621636 11 1 -0.000085622 0.001638157 0.000669177 12 6 0.002413318 0.001590124 -0.003165783 13 1 -0.001985477 -0.001119908 0.003628901 14 6 0.044964145 0.014187591 -0.020283561 15 1 -0.000970534 -0.001156410 -0.000630343 16 1 0.002040076 0.000777901 -0.001440481 ------------------------------------------------------------------- Cartesian Forces: Max 0.046309701 RMS 0.015041214 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87400 # 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 -1.242346 0.670863 -0.304242 2 1 0 -1.912341 1.269959 -0.908065 3 6 0 -0.146509 1.351704 0.445929 4 1 0 -0.158849 1.100677 1.520693 5 1 0 -0.171211 2.444006 0.358424 6 6 0 1.284585 0.768850 -0.163140 7 1 0 2.086506 1.185323 0.459975 8 1 0 1.390937 1.180386 -1.176213 9 6 0 1.284851 -0.768477 -0.163021 10 1 0 2.086837 -1.184558 0.460278 11 1 0 1.391520 -1.180135 -1.176014 12 6 0 -1.242137 -0.671219 -0.304260 13 1 0 -1.911954 -1.270509 -0.908088 14 6 0 -0.146089 -1.351747 0.445901 15 1 0 -0.158574 -1.100783 1.520682 16 1 0 -0.170465 -2.444054 0.358344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.492368 2.226690 0.000000 4 H 2.165432 3.000376 1.103759 0.000000 5 H 2.174970 2.452328 1.096079 1.776388 0.000000 6 C 2.532764 3.320597 1.660938 2.242522 2.279807 7 H 3.453977 4.227230 2.239249 2.484735 2.586868 8 H 2.820307 3.315355 2.241526 3.111510 2.528272 9 C 2.911763 3.864240 2.629597 2.900500 3.565399 10 H 3.887227 4.887785 3.379448 3.374891 4.275001 11 H 3.335180 4.121924 3.377343 3.857198 4.234505 12 C 1.342082 2.140544 2.419795 2.764703 3.360158 13 H 2.140544 2.540468 3.438919 3.820324 4.293234 14 C 2.419802 3.438926 2.703451 2.677634 3.796844 15 H 2.764713 3.820331 2.677674 2.201461 3.730487 16 H 3.360158 4.293230 3.796845 3.730457 4.888061 6 7 8 9 10 6 C 0.000000 7 H 1.097634 0.000000 8 H 1.098631 1.777906 0.000000 9 C 1.537327 2.201842 2.199063 0.000000 10 H 2.201831 2.369881 2.958942 1.097637 0.000000 11 H 2.199066 2.958861 2.360521 1.098633 1.777902 12 C 2.911707 3.887244 3.334940 2.532800 3.453998 13 H 3.864168 4.887780 4.121634 3.320651 4.227309 14 C 2.629579 3.379556 3.377188 1.660897 2.239222 15 H 2.900602 3.375169 3.857196 2.242490 2.484622 16 H 3.565371 4.275117 4.234314 2.279764 2.586916 11 12 13 14 15 11 H 0.000000 12 C 2.820478 0.000000 13 H 3.315553 1.082779 0.000000 14 C 2.241495 1.492374 2.226694 0.000000 15 H 3.111472 2.165420 3.000345 1.103762 0.000000 16 H 2.528150 2.174964 2.452314 1.096083 1.776386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178367 4.4042481 2.6636638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2064164098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.142784414121E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.59D-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=6.71D-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 0.002798782 -0.001056217 -0.002372420 2 1 -0.001783469 0.000983310 0.003467126 3 6 0.036918900 -0.011227228 -0.017928572 4 1 -0.000634458 0.001085907 -0.000687658 5 1 0.001895079 -0.000604528 -0.001448039 6 6 -0.038636974 0.007750720 0.018706967 7 1 -0.000286649 -0.001370227 -0.000377702 8 1 -0.000269279 -0.001498052 0.000641018 9 6 -0.038629126 -0.007756989 0.018697233 10 1 -0.000287426 0.001369326 -0.000378056 11 1 -0.000269455 0.001499358 0.000640144 12 6 0.002801390 0.001056368 -0.002372543 13 1 -0.001782576 -0.000984078 0.003466738 14 6 0.036905335 0.011233585 -0.017919471 15 1 -0.000634302 -0.001086039 -0.000687443 16 1 0.001894226 0.000604787 -0.001447322 ------------------------------------------------------------------- Cartesian Forces: Max 0.038636974 RMS 0.012509976 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813732 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # 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 -1.240911 0.670422 -0.305198 2 1 0 -1.922490 1.275440 -0.888545 3 6 0 -0.130408 1.347004 0.437735 4 1 0 -0.161812 1.106928 1.516927 5 1 0 -0.160680 2.441044 0.349873 6 6 0 1.267577 0.771893 -0.154762 7 1 0 2.084637 1.178004 0.458598 8 1 0 1.389113 1.172171 -1.172848 9 6 0 1.267846 -0.771523 -0.154648 10 1 0 2.084964 -1.177244 0.458898 11 1 0 1.389694 -1.171913 -1.172654 12 6 0 -1.240701 -0.670779 -0.305216 13 1 0 -1.922098 -1.275994 -0.888571 14 6 0 -0.129995 -1.347043 0.437712 15 1 0 -0.161536 -1.107035 1.516917 16 1 0 -0.159938 -2.441091 0.349797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.497642 2.230628 0.000000 4 H 2.162205 2.985746 1.106019 0.000000 5 H 2.175114 2.448731 1.097980 1.772536 0.000000 6 C 2.515043 3.311877 1.623628 2.224848 2.254028 7 H 3.449680 4.228635 2.221580 2.484279 2.578476 8 H 2.814533 3.325388 2.221146 3.105562 2.516064 9 C 2.897540 3.860947 2.606566 2.892518 3.551875 10 H 3.880613 4.887837 3.358593 3.374147 4.259907 11 H 3.326674 4.128053 3.353954 3.851510 4.216065 12 C 1.341201 2.143101 2.419954 2.764859 3.358427 13 H 2.143100 2.551435 3.442290 3.816195 4.295662 14 C 2.419963 3.442299 2.694047 2.680987 3.789230 15 H 2.764870 3.816202 2.681027 2.213962 3.735084 16 H 3.358428 4.295659 3.789231 3.735055 4.882135 6 7 8 9 10 6 C 0.000000 7 H 1.099419 0.000000 8 H 1.100678 1.773528 0.000000 9 C 1.543415 2.200880 2.197585 0.000000 10 H 2.200871 2.355248 2.943901 1.099423 0.000000 11 H 2.197589 2.943814 2.344084 1.100679 1.773525 12 C 2.897481 3.880629 3.326435 2.515081 3.449699 13 H 3.860873 4.887831 4.127765 3.311930 4.228708 14 C 2.606554 3.358704 3.353809 1.623599 2.221558 15 H 2.892619 3.374424 3.851510 2.224822 2.484169 16 H 3.551851 4.260024 4.215883 2.253995 2.578526 11 12 13 14 15 11 H 0.000000 12 C 2.814704 0.000000 13 H 3.325583 1.082077 0.000000 14 C 2.221126 1.497646 2.230630 0.000000 15 H 3.105530 2.162194 2.985716 1.106021 0.000000 16 H 2.515955 2.175108 2.448716 1.097983 1.772535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456664 4.4639557 2.6832598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5267494190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.825588584590E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=8.73D-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 0.002822135 -0.000633601 -0.001531713 2 1 -0.001535097 0.000784709 0.003165620 3 6 0.027144675 -0.007424862 -0.014598647 4 1 -0.000382910 0.001041399 -0.000655980 5 1 0.001633171 -0.000379718 -0.001419669 6 6 -0.028968705 0.004370304 0.014638846 7 1 -0.000383937 -0.001128849 -0.000143183 8 1 -0.000327133 -0.001294527 0.000545397 9 6 -0.028962770 -0.004374111 0.014630823 10 1 -0.000384460 0.001128148 -0.000143601 11 1 -0.000327443 0.001295661 0.000544634 12 6 0.002823902 0.000633583 -0.001531915 13 1 -0.001534423 -0.000785361 0.003165232 14 6 0.027133295 0.007428714 -0.014591054 15 1 -0.000382779 -0.001041434 -0.000655755 16 1 0.001632478 0.000379945 -0.001419035 ------------------------------------------------------------------- Cartesian Forces: Max 0.028968705 RMS 0.009377985 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626304 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239031 0.670062 -0.305903 2 1 0 -1.934721 1.281295 -0.864434 3 6 0 -0.115086 1.343341 0.428822 4 1 0 -0.164300 1.115573 1.512274 5 1 0 -0.148595 2.438952 0.338154 6 6 0 1.251047 0.773841 -0.146101 7 1 0 2.081705 1.170042 0.458553 8 1 0 1.386686 1.162665 -1.169146 9 6 0 1.251320 -0.773473 -0.145992 10 1 0 2.082028 -1.169286 0.458851 11 1 0 1.387264 -1.162398 -1.168957 12 6 0 -1.238820 -0.670419 -0.305921 13 1 0 -1.934324 -1.281854 -0.864462 14 6 0 -0.114680 -1.343378 0.428803 15 1 0 -0.164023 -1.115680 1.512266 16 1 0 -0.147858 -2.438997 0.338083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 C 1.502123 2.233256 0.000000 4 H 2.158539 2.968265 1.108228 0.000000 5 H 2.175507 2.444715 1.099867 1.769219 0.000000 6 C 2.497358 3.304941 1.587824 2.206852 2.228474 7 H 3.444075 4.230171 2.203816 2.481498 2.568826 8 H 2.807532 3.337465 2.200333 3.098030 2.501590 9 C 2.882917 3.858638 2.584255 2.884843 3.537490 10 H 3.872658 4.887812 3.337889 3.372873 4.243775 11 H 3.316655 4.135209 3.329967 3.845193 4.195232 12 C 1.340481 2.146020 2.420300 2.765898 3.357322 13 H 2.146019 2.563149 3.445846 3.811760 4.298780 14 C 2.420310 3.445856 2.686719 2.687530 3.783568 15 H 2.765909 3.811766 2.687569 2.231254 3.743553 16 H 3.357324 4.298779 3.783568 3.743524 4.877949 6 7 8 9 10 6 C 0.000000 7 H 1.101169 0.000000 8 H 1.102816 1.769890 0.000000 9 C 1.547315 2.198241 2.194037 0.000000 10 H 2.198236 2.339328 2.927775 1.101171 0.000000 11 H 2.194041 2.927681 2.325063 1.102816 1.769888 12 C 2.882857 3.872673 3.316419 2.497397 3.444092 13 H 3.858564 4.887806 4.134926 3.304993 4.230238 14 C 2.584249 3.338004 3.329833 1.587808 2.203800 15 H 2.884943 3.373148 3.845195 2.206835 2.481392 16 H 3.537471 4.243893 4.195061 2.228452 2.568880 11 12 13 14 15 11 H 0.000000 12 C 2.807702 0.000000 13 H 3.337654 1.081456 0.000000 14 C 2.200324 1.502126 2.233255 0.000000 15 H 3.098005 2.158529 2.968234 1.108230 0.000000 16 H 2.501495 2.175501 2.444699 1.099869 1.769219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737018 4.5253193 2.7019456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8577718404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = 0.400024341175E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=5.93D-06 Max=5.66D-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 0.002304831 -0.000274886 -0.000579600 2 1 -0.001213884 0.000487884 0.002650653 3 6 0.015869071 -0.002837526 -0.010330327 4 1 -0.000228116 0.001029113 -0.000538156 5 1 0.001221519 -0.000111141 -0.001343757 6 6 -0.017366900 0.001123354 0.009679030 7 1 -0.000352491 -0.000801478 0.000069650 8 1 -0.000231815 -0.000992478 0.000393089 9 6 -0.017364259 -0.001124864 0.009673639 10 1 -0.000352809 0.000801019 0.000069203 11 1 -0.000232248 0.000993397 0.000392511 12 6 0.002305683 0.000274563 -0.000579859 13 1 -0.001213485 -0.000488395 0.002650294 14 6 0.015861806 0.002839194 -0.010325153 15 1 -0.000227979 -0.001029091 -0.000537970 16 1 0.001221078 0.000111335 -0.001343247 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366900 RMS 0.005715571 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005016446 at pt 49 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236788 0.669790 -0.305721 2 1 0 -1.952084 1.286880 -0.831533 3 6 0 -0.102007 1.342909 0.418399 4 1 0 -0.167255 1.131678 1.506301 5 1 0 -0.134423 2.439492 0.318175 6 6 0 1.236683 0.773827 -0.137044 7 1 0 2.077839 1.161467 0.461483 8 1 0 1.385318 1.151194 -1.164916 9 6 0 1.236957 -0.773460 -0.136940 10 1 0 2.078158 -1.160716 0.461773 11 1 0 1.385888 -1.150916 -1.164735 12 6 0 -1.236576 -0.670148 -0.305739 13 1 0 -1.951683 -1.287446 -0.831566 14 6 0 -0.101606 -1.342945 0.418385 15 1 0 -0.166976 -1.131785 1.506295 16 1 0 -0.133690 -2.439535 0.318110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 C 1.505047 2.233441 0.000000 4 H 2.154220 2.945365 1.110138 0.000000 5 H 2.176304 2.440131 1.101631 1.767229 0.000000 6 C 2.481398 3.303601 1.557069 2.190818 2.204903 7 H 3.437600 4.234135 2.187808 2.476485 2.558903 8 H 2.800964 3.356755 2.180774 3.089703 2.483723 9 C 2.868949 3.859721 2.565198 2.881251 3.522907 10 H 3.863763 4.889399 3.320111 3.374610 4.228195 11 H 3.306252 4.146798 3.307462 3.841474 4.171498 12 C 1.339938 2.149039 2.421574 2.770111 3.357659 13 H 2.149037 2.574326 3.449997 3.808145 4.302837 14 C 2.421584 3.450007 2.685854 2.704003 3.783907 15 H 2.770121 3.808148 2.704043 2.263463 3.763869 16 H 3.357662 4.302837 3.783906 3.763840 4.879027 6 7 8 9 10 6 C 0.000000 7 H 1.102743 0.000000 8 H 1.104997 1.767729 0.000000 9 C 1.547287 2.192974 2.187016 0.000000 10 H 2.192971 2.322183 2.910511 1.102744 0.000000 11 H 2.187018 2.910411 2.302110 1.104996 1.767728 12 C 2.868891 3.863779 3.306024 2.481438 3.437615 13 H 3.859649 4.889396 4.146524 3.303651 4.234195 14 C 2.565199 3.320229 3.307342 1.557065 2.187799 15 H 2.881351 3.374882 3.841481 2.190809 2.476386 16 H 3.522895 4.228313 4.171341 2.204892 2.558962 11 12 13 14 15 11 H 0.000000 12 C 2.801130 0.000000 13 H 3.356936 1.081170 0.000000 14 C 2.180775 1.505048 2.233437 0.000000 15 H 3.089685 2.154210 2.945336 1.110140 0.000000 16 H 2.483643 2.176299 2.440116 1.101632 1.767230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972731 4.5842181 2.7155883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1563312341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000474 0.000000 0.000620 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) = 0.165412125315E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=9.05D-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=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901279 0.000045728 0.000585542 2 1 -0.000731433 0.000037446 0.001785668 3 6 0.004771890 0.001783134 -0.005695390 4 1 -0.000158428 0.001035991 -0.000374854 5 1 0.000623456 0.000132187 -0.001187274 6 6 -0.005256914 -0.000924750 0.004422771 7 1 -0.000193879 -0.000368403 0.000235325 8 1 0.000045703 -0.000540043 0.000228684 9 6 -0.005258080 0.000924963 0.004420549 10 1 -0.000194063 0.000368168 0.000234925 11 1 0.000045199 0.000540639 0.000228377 12 6 0.000901323 -0.000046497 0.000585288 13 1 -0.000731373 -0.000037793 0.001785410 14 6 0.004770178 -0.001782784 -0.005693307 15 1 -0.000158225 -0.001035945 -0.000374759 16 1 0.000623366 -0.000132041 -0.001186955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695390 RMS 0.002188280 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014486551 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91534 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236547 0.669660 -0.301963 2 1 0 -1.974884 1.287158 -0.794960 3 6 0 -0.096482 1.350987 0.406030 4 1 0 -0.171427 1.165367 1.498690 5 1 0 -0.123355 2.446498 0.281376 6 6 0 1.231917 0.772084 -0.129078 7 1 0 2.074399 1.155874 0.471519 8 1 0 1.392813 1.141683 -1.159411 9 6 0 1.232186 -0.771715 -0.128978 10 1 0 2.074713 -1.155129 0.471798 11 1 0 1.393368 -1.141391 -1.159237 12 6 0 -1.236336 -0.670021 -0.301982 13 1 0 -1.974482 -1.287733 -0.794998 14 6 0 -0.096082 -1.351023 0.406019 15 1 0 -0.171139 -1.165472 1.498684 16 1 0 -0.122621 -2.446537 0.281318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 C 1.505061 2.230436 0.000000 4 H 2.150014 2.920296 1.110846 0.000000 5 H 2.176380 2.435309 1.102907 1.767898 0.000000 6 C 2.476629 3.315460 1.544705 2.184874 2.192919 7 H 3.434682 4.244750 2.180615 2.469595 2.555775 8 H 2.805629 3.390483 2.170810 3.084301 2.465193 9 C 2.863936 3.868823 2.560753 2.893392 3.516073 10 H 3.859146 4.895782 3.316479 3.388857 4.223681 11 H 3.306249 4.168414 3.298737 3.851531 4.153163 12 C 1.339681 2.149193 2.425906 2.783002 3.360316 13 H 2.149191 2.574891 3.454301 3.811786 4.304617 14 C 2.425914 3.454309 2.702010 2.744417 3.799664 15 H 2.783009 3.811784 2.744455 2.330839 3.811883 16 H 3.360318 4.304618 3.799661 3.811854 4.893035 6 7 8 9 10 6 C 0.000000 7 H 1.103534 0.000000 8 H 1.106380 1.767681 0.000000 9 C 1.543799 2.187583 2.179147 0.000000 10 H 2.187581 2.311003 2.898478 1.103536 0.000000 11 H 2.179147 2.898378 2.283074 1.106379 1.767681 12 C 2.863884 3.859166 3.306037 2.476666 3.434693 13 H 3.868758 4.895785 4.168157 3.315505 4.244801 14 C 2.560760 3.316596 3.298630 1.544706 2.180608 15 H 2.893493 3.389123 3.851543 2.184869 2.469505 16 H 3.516066 4.223794 4.153018 2.192914 2.555835 11 12 13 14 15 11 H 0.000000 12 C 2.805784 0.000000 13 H 3.390649 1.081431 0.000000 14 C 2.170815 1.505061 2.230433 0.000000 15 H 3.084285 2.150004 2.920269 1.110847 0.000000 16 H 2.465123 2.176376 2.435297 1.102908 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962918 4.6135175 2.7083560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164500122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000490 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) = 0.587044742218E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=2.84D-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=9.37D-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 -0.000621824 0.000146472 0.001531293 2 1 -0.000259817 -0.000240013 0.000835713 3 6 0.000438730 0.003136179 -0.003416600 4 1 -0.000068828 0.000932426 -0.000337071 5 1 0.000154768 0.000055028 -0.000940219 6 6 0.000131256 -0.000306093 0.001844466 7 1 -0.000075906 -0.000070371 0.000304620 8 1 0.000302274 -0.000149475 0.000178140 9 6 0.000129770 0.000306731 0.001843547 10 1 -0.000075998 0.000070223 0.000304337 11 1 0.000301896 0.000149772 0.000177992 12 6 -0.000622044 -0.000147396 0.001531244 13 1 -0.000259937 0.000239824 0.000835637 14 6 0.000439387 -0.003135954 -0.003416000 15 1 -0.000068558 -0.000932362 -0.000337025 16 1 0.000154832 -0.000054989 -0.000940074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416600 RMS 0.001135305 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029671795 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16570 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239360 0.669542 -0.295356 2 1 0 -1.992449 1.283210 -0.770861 3 6 0 -0.095264 1.361785 0.393587 4 1 0 -0.173581 1.203738 1.490324 5 1 0 -0.118983 2.454469 0.240698 6 6 0 1.233730 0.771583 -0.122938 7 1 0 2.071381 1.153720 0.486114 8 1 0 1.408588 1.137751 -1.152669 9 6 0 1.233995 -0.771211 -0.122841 10 1 0 2.071691 -1.152981 0.486381 11 1 0 1.409130 -1.137447 -1.152500 12 6 0 -1.239150 -0.669906 -0.295375 13 1 0 -1.992048 -1.283794 -0.770898 14 6 0 -0.094861 -1.361820 0.393578 15 1 0 -0.173282 -1.203841 1.490318 16 1 0 -0.118243 -2.454506 0.240645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.504261 2.227426 0.000000 4 H 2.147069 2.903025 1.110830 0.000000 5 H 2.174526 2.430015 1.103583 1.768863 0.000000 6 C 2.481192 3.330134 1.543166 2.184009 2.189559 7 H 3.436005 4.255757 2.178578 2.459835 2.559272 8 H 2.822381 3.425491 2.168564 3.081075 2.451263 9 C 2.867580 3.879499 2.565794 2.912730 3.516778 10 H 3.859503 4.902338 3.320896 3.406357 4.227660 11 H 3.318795 4.192370 3.301476 3.869190 4.144634 12 C 1.339448 2.146673 2.431237 2.799053 3.362122 13 H 2.146672 2.567003 3.457297 3.822010 4.301896 14 C 2.431243 3.457303 2.723605 2.791260 3.819427 15 H 2.799057 3.822005 2.791298 2.407579 3.866230 16 H 3.362124 4.301896 3.819424 3.866201 4.908975 6 7 8 9 10 6 C 0.000000 7 H 1.103917 0.000000 8 H 1.106797 1.767812 0.000000 9 C 1.542794 2.185727 2.176043 0.000000 10 H 2.185725 2.306701 2.893724 1.103918 0.000000 11 H 2.176041 2.893627 2.275197 1.106796 1.767812 12 C 2.867535 3.859527 3.318598 2.481225 3.436012 13 H 3.879442 4.902347 4.192130 3.330176 4.255801 14 C 2.565804 3.321010 3.301377 1.543167 2.178571 15 H 2.912830 3.406615 3.869205 2.184005 2.459752 16 H 3.516770 4.227766 4.144496 2.189555 2.559329 11 12 13 14 15 11 H 0.000000 12 C 2.822525 0.000000 13 H 3.425645 1.081590 0.000000 14 C 2.168568 1.504261 2.227423 0.000000 15 H 3.081058 2.147059 2.902999 1.110831 0.000000 16 H 2.451197 2.174523 2.430007 1.103584 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809366 4.6164978 2.6886961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093749774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= -0.000104 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) = -0.138668058156E-03 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771309 0.000063171 0.001577537 2 1 -0.000217333 -0.000129502 0.000456981 3 6 0.000192149 0.002407040 -0.002749890 4 1 -0.000013877 0.000741535 -0.000326761 5 1 0.000065637 -0.000061849 -0.000736663 6 6 0.000516460 0.000002232 0.001322434 7 1 -0.000087262 -0.000042668 0.000275821 8 1 0.000315739 -0.000064657 0.000180754 9 6 0.000515644 -0.000001803 0.001321664 10 1 -0.000087291 0.000042535 0.000275613 11 1 0.000315492 0.000064864 0.000180617 12 6 -0.000771516 -0.000063830 0.001577716 13 1 -0.000217397 0.000129383 0.000457003 14 6 0.000192829 -0.002406832 -0.002749524 15 1 -0.000013618 -0.000741474 -0.000326726 16 1 0.000065654 0.000061854 -0.000736574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749890 RMS 0.000917326 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025175216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42632 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243181 0.669389 -0.287912 2 1 0 -2.008684 1.279318 -0.749327 3 6 0 -0.094279 1.372052 0.380542 4 1 0 -0.174620 1.242273 1.480860 5 1 0 -0.115723 2.460975 0.199098 6 6 0 1.236486 0.771389 -0.116905 7 1 0 2.067692 1.151673 0.502736 8 1 0 1.427244 1.135183 -1.144892 9 6 0 1.236748 -0.771016 -0.116812 10 1 0 2.068000 -1.150940 0.502990 11 1 0 1.427773 -1.134867 -1.144728 12 6 0 -1.242972 -0.669755 -0.287929 13 1 0 -2.008286 -1.279909 -0.749362 14 6 0 -0.093873 -1.372086 0.380534 15 1 0 -0.174307 -1.242374 1.480855 16 1 0 -0.114979 -2.461009 0.199050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.503510 2.224894 0.000000 4 H 2.144429 2.887715 1.110855 0.000000 5 H 2.172124 2.424691 1.104144 1.769637 0.000000 6 C 2.487649 3.345009 1.542461 2.183073 2.187014 7 H 3.437965 4.266240 2.176607 2.448040 2.563936 8 H 2.842982 3.461626 2.167507 3.077663 2.438192 9 C 2.872993 3.890601 2.571329 2.932208 3.517774 10 H 3.860446 4.908544 3.325046 3.422432 4.231657 11 H 3.335186 4.218278 3.305712 3.887437 4.137430 12 C 1.339144 2.144315 2.436252 2.815287 3.362939 13 H 2.144314 2.559227 3.460203 3.833748 4.298323 14 C 2.436257 3.460207 2.744138 2.837624 3.837414 15 H 2.815291 3.833742 2.837660 2.484647 3.919326 16 H 3.362939 4.298323 3.837411 3.919297 4.921983 6 7 8 9 10 6 C 0.000000 7 H 1.104298 0.000000 8 H 1.107019 1.767802 0.000000 9 C 1.542404 2.184271 2.174127 0.000000 10 H 2.184269 2.302613 2.890059 1.104299 0.000000 11 H 2.174125 2.889965 2.270050 1.107018 1.767801 12 C 2.872953 3.860473 3.335003 2.487679 3.437968 13 H 3.890549 4.908558 4.218054 3.345047 4.266277 14 C 2.571339 3.325155 3.305619 1.542462 2.176601 15 H 2.932305 3.422680 3.887453 2.183070 2.447962 16 H 3.517766 4.231755 4.137297 2.187010 2.563992 11 12 13 14 15 11 H 0.000000 12 C 2.843117 0.000000 13 H 3.461770 1.082087 0.000000 14 C 2.167511 1.503510 2.224891 0.000000 15 H 3.077645 2.144419 2.887690 1.110855 0.000000 16 H 2.438129 2.172120 2.424684 1.104145 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664561 4.6144410 2.6679323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856690700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = -0.716014053978E-03 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=9.46D-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=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644965 0.000059879 0.001279680 2 1 -0.000156170 -0.000088321 0.000344636 3 6 0.000135788 0.001725837 -0.002148150 4 1 -0.000000033 0.000566346 -0.000314938 5 1 0.000045200 -0.000124162 -0.000555221 6 6 0.000455378 0.000027457 0.001008884 7 1 -0.000091113 -0.000038225 0.000213842 8 1 0.000255958 -0.000046271 0.000171381 9 6 0.000454886 -0.000027186 0.001008272 10 1 -0.000091107 0.000038110 0.000213693 11 1 0.000255786 0.000046420 0.000171258 12 6 -0.000645110 -0.000060303 0.001279957 13 1 -0.000156213 0.000088247 0.000344687 14 6 0.000136345 -0.001725688 -0.002147910 15 1 0.000000188 -0.000566302 -0.000314909 16 1 0.000045182 0.000124160 -0.000555164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148150 RMS 0.000705412 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033017422 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68759 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247251 0.669226 -0.280287 2 1 0 -2.024587 1.275761 -0.727430 3 6 0 -0.093298 1.381649 0.367237 4 1 0 -0.175399 1.280346 1.470480 5 1 0 -0.112619 2.466042 0.157462 6 6 0 1.239434 0.771191 -0.110844 7 1 0 2.063544 1.149625 0.519965 8 1 0 1.446652 1.132957 -1.136540 9 6 0 1.239693 -0.770817 -0.110755 10 1 0 2.063849 -1.148898 0.520206 11 1 0 1.447170 -1.132630 -1.136381 12 6 0 -1.247043 -0.669595 -0.280302 13 1 0 -2.024192 -1.276359 -0.727461 14 6 0 -0.092888 -1.381682 0.367231 15 1 0 -0.175071 -1.280445 1.470475 16 1 0 -0.111872 -2.466074 0.157417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222473 0.000000 4 H 2.141850 2.872339 1.110923 0.000000 5 H 2.169692 2.419799 1.104667 1.770264 0.000000 6 C 2.494536 3.359852 1.541880 2.182104 2.184618 7 H 3.439847 4.276064 2.174656 2.435864 2.569056 8 H 2.864494 3.498180 2.166711 3.073976 2.425466 9 C 2.878776 3.901832 2.576519 2.951281 3.518230 10 H 3.861314 4.914355 3.328716 3.437802 4.235138 11 H 3.352534 4.245078 3.309910 3.905241 4.130062 12 C 1.338821 2.142174 2.440908 2.831242 3.363150 13 H 2.142173 2.552120 3.462906 3.845221 4.294505 14 C 2.440913 3.462910 2.763330 2.882770 3.853489 15 H 2.831246 3.845216 2.882805 2.560792 3.970400 16 H 3.363150 4.294504 3.853484 3.970370 4.932117 6 7 8 9 10 6 C 0.000000 7 H 1.104667 0.000000 8 H 1.107188 1.767722 0.000000 9 C 1.542009 2.182805 2.172424 0.000000 10 H 2.182803 2.298523 2.886626 1.104668 0.000000 11 H 2.172421 2.886535 2.265587 1.107187 1.767721 12 C 2.878740 3.861343 3.352362 2.494563 3.439847 13 H 3.901786 4.914372 4.244869 3.359887 4.276096 14 C 2.576529 3.328820 3.309822 1.541881 2.174650 15 H 2.951374 3.438039 3.905256 2.182101 2.435791 16 H 3.518222 4.235228 4.129934 2.184615 2.569111 11 12 13 14 15 11 H 0.000000 12 C 2.864621 0.000000 13 H 3.498317 1.082624 0.000000 14 C 2.166715 1.502810 2.222471 0.000000 15 H 3.073957 2.141841 2.872314 1.110924 0.000000 16 H 2.425407 2.169689 2.419793 1.104667 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537035 4.6108808 2.6477616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650937102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = -0.115149984418E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000468355 0.000068069 0.000958319 2 1 -0.000090727 -0.000069901 0.000268439 3 6 0.000091148 0.001208772 -0.001582053 4 1 0.000005359 0.000417969 -0.000293873 5 1 0.000031458 -0.000160762 -0.000394933 6 6 0.000330588 0.000039094 0.000744052 7 1 -0.000084740 -0.000031144 0.000149614 8 1 0.000185262 -0.000036337 0.000150494 9 6 0.000330286 -0.000038911 0.000743610 10 1 -0.000084717 0.000031053 0.000149515 11 1 0.000185144 0.000036438 0.000150389 12 6 -0.000468448 -0.000068344 0.000958572 13 1 -0.000090755 0.000069864 0.000268493 14 6 0.000091552 -0.001208677 -0.001581891 15 1 0.000005528 -0.000417939 -0.000293849 16 1 0.000031418 0.000160758 -0.000394899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582053 RMS 0.000516256 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045038815 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94890 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251285 0.669060 -0.272568 2 1 0 -2.040037 1.272419 -0.705049 3 6 0 -0.092322 1.390823 0.353790 4 1 0 -0.176082 1.318386 1.459280 5 1 0 -0.109613 2.469912 0.115724 6 6 0 1.242339 0.770994 -0.104744 7 1 0 2.059008 1.147628 0.537333 8 1 0 1.466144 1.130853 -1.127792 9 6 0 1.242595 -0.770618 -0.104657 10 1 0 2.059311 -1.146907 0.537564 11 1 0 1.466651 -1.130514 -1.127637 12 6 0 -1.251078 -0.669431 -0.272581 13 1 0 -2.039645 -1.273024 -0.705076 14 6 0 -0.091909 -1.390855 0.353786 15 1 0 -0.175739 -1.318483 1.459276 16 1 0 -0.108864 -2.469942 0.115681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.502152 2.220080 0.000000 4 H 2.139389 2.856706 1.111022 0.000000 5 H 2.167315 2.415408 1.105174 1.770756 0.000000 6 C 2.501343 3.374284 1.541351 2.181221 2.182362 7 H 3.441367 4.285004 2.172799 2.423792 2.574705 8 H 2.886015 3.534411 2.165985 3.070019 2.412970 9 C 2.884494 3.912819 2.581474 2.970266 3.518249 10 H 3.861877 4.919541 3.332172 3.453145 4.238345 11 H 3.369983 4.271947 3.313935 3.922731 4.122332 12 C 1.338491 2.140156 2.445343 2.847170 3.362915 13 H 2.140155 2.545442 3.465449 3.856515 4.290490 14 C 2.445347 3.465453 2.781678 2.927317 3.868141 15 H 2.847176 3.856512 2.927353 2.636869 4.020130 16 H 3.362915 4.290489 3.868136 4.020100 4.939855 6 7 8 9 10 6 C 0.000000 7 H 1.105018 0.000000 8 H 1.107346 1.767601 0.000000 9 C 1.541612 2.181364 2.170799 0.000000 10 H 2.181363 2.294536 2.883305 1.105018 0.000000 11 H 2.170797 2.883218 2.261366 1.107345 1.767600 12 C 2.884462 3.861908 3.369822 2.501368 3.441365 13 H 3.912777 4.919562 4.271752 3.374317 4.285031 14 C 2.581484 3.332271 3.313852 1.541352 2.172794 15 H 2.970356 3.453372 3.922747 2.181219 2.423724 16 H 3.518239 4.238428 4.122208 2.182359 2.574759 11 12 13 14 15 11 H 0.000000 12 C 2.886134 0.000000 13 H 3.534541 1.083150 0.000000 14 C 2.165988 1.502152 2.220078 0.000000 15 H 3.069999 2.139381 2.856681 1.111023 0.000000 16 H 2.412915 2.167312 2.415403 1.105174 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416737 4.6071101 2.6283821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490017477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.chk" B after Tr= 0.000079 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) = -0.146067205787E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=5.05D-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=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-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 -0.000290215 0.000077245 0.000665888 2 1 -0.000031654 -0.000056934 0.000196947 3 6 0.000049711 0.000807865 -0.001061848 4 1 0.000009424 0.000290378 -0.000272676 5 1 0.000019793 -0.000186926 -0.000253031 6 6 0.000199851 0.000050544 0.000507457 7 1 -0.000074947 -0.000024381 0.000090670 8 1 0.000118017 -0.000028709 0.000126623 9 6 0.000199676 -0.000050420 0.000507178 10 1 -0.000074916 0.000024310 0.000090617 11 1 0.000117943 0.000028769 0.000126537 12 6 -0.000290263 -0.000077417 0.000666068 13 1 -0.000031669 0.000056925 0.000196990 14 6 0.000049968 -0.000807812 -0.001061752 15 1 0.000009543 -0.000290357 -0.000272658 16 1 0.000019738 0.000186920 -0.000253010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061848 RMS 0.000351331 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066042699 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21023 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255131 0.668895 -0.264761 2 1 0 -2.054829 1.269206 -0.682415 3 6 0 -0.091366 1.399749 0.340268 4 1 0 -0.176686 1.356724 1.447285 5 1 0 -0.106719 2.472713 0.073782 6 6 0 1.245072 0.770809 -0.098614 7 1 0 2.054091 1.145675 0.554651 8 1 0 1.485422 1.128798 -1.118732 9 6 0 1.245326 -0.770432 -0.098531 10 1 0 2.054392 -1.144960 0.554871 11 1 0 1.485920 -1.128449 -1.118582 12 6 0 -1.254925 -0.669268 -0.264772 13 1 0 -2.054439 -1.269817 -0.682437 14 6 0 -0.090949 -1.399780 0.340265 15 1 0 -0.176328 -1.356821 1.447281 16 1 0 -0.105967 -2.472741 0.073742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501518 2.217681 0.000000 4 H 2.137114 2.840898 1.111134 0.000000 5 H 2.165000 2.411514 1.105669 1.771112 0.000000 6 C 2.507789 3.388004 1.540860 2.180481 2.180261 7 H 3.442340 4.292880 2.171059 2.411992 2.580961 8 H 2.907131 3.569799 2.165261 3.065779 2.400648 9 C 2.889910 3.923273 2.586305 2.989392 3.517913 10 H 3.861969 4.923898 3.335547 3.468795 4.241392 11 H 3.387154 4.298359 3.317809 3.940053 4.114195 12 C 1.338162 2.138212 2.449647 2.863281 3.362297 13 H 2.138212 2.539023 3.467876 3.867866 4.286259 14 C 2.449651 3.467879 2.799529 2.971727 3.881684 15 H 2.863290 3.867866 2.971763 2.713545 4.068990 16 H 3.362296 4.286257 3.881678 4.068959 4.945454 6 7 8 9 10 6 C 0.000000 7 H 1.105347 0.000000 8 H 1.107504 1.767451 0.000000 9 C 1.541241 2.179958 2.169224 0.000000 10 H 2.179957 2.290636 2.880044 1.105348 0.000000 11 H 2.169222 2.879960 2.257248 1.107504 1.767450 12 C 2.889881 3.862002 3.387003 2.507813 3.442336 13 H 3.923235 4.923922 4.298177 3.388035 4.292902 14 C 2.586315 3.335641 3.317730 1.540861 2.171055 15 H 2.989478 3.469012 3.940069 2.180479 2.411927 16 H 3.517901 4.241469 4.114074 2.180259 2.581015 11 12 13 14 15 11 H 0.000000 12 C 2.907244 0.000000 13 H 3.569923 1.083663 0.000000 14 C 2.165265 1.501518 2.217679 0.000000 15 H 3.065758 2.137107 2.840874 1.111134 0.000000 16 H 2.400596 2.164997 2.411509 1.105669 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296495 4.6038749 2.6098526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375619808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = -0.165866164801E-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=9.12D-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=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134943 0.000085601 0.000405559 2 1 0.000016784 -0.000045894 0.000130915 3 6 0.000013650 0.000482335 -0.000596946 4 1 0.000012922 0.000177155 -0.000252948 5 1 0.000009952 -0.000206423 -0.000126825 6 6 0.000086620 0.000060622 0.000298307 7 1 -0.000063706 -0.000018466 0.000039098 8 1 0.000058698 -0.000022280 0.000102852 9 6 0.000086543 -0.000060549 0.000298180 10 1 -0.000063675 0.000018418 0.000039082 11 1 0.000058660 0.000022305 0.000102791 12 6 -0.000134954 -0.000085689 0.000405651 13 1 0.000016780 0.000045906 0.000130941 14 6 0.000013787 -0.000482318 -0.000596904 15 1 0.000012996 -0.000177141 -0.000252938 16 1 0.000009886 0.000206417 -0.000126814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596946 RMS 0.000211504 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109219345 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47156 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258740 0.668732 -0.256866 2 1 0 -2.068903 1.266092 -0.659628 3 6 0 -0.090432 1.408479 0.326692 4 1 0 -0.177205 1.395433 1.434468 5 1 0 -0.103946 2.474465 0.031631 6 6 0 1.247591 0.770642 -0.092461 7 1 0 2.048795 1.143760 0.571866 8 1 0 1.504394 1.126777 -1.109390 9 6 0 1.247844 -0.770264 -0.092380 10 1 0 2.049093 -1.143048 0.572080 11 1 0 1.504885 -1.126419 -1.109241 12 6 0 -1.258535 -0.669106 -0.256875 13 1 0 -2.068515 -1.266708 -0.659647 14 6 0 -0.090013 -1.408510 0.326689 15 1 0 -0.176833 -1.395530 1.434463 16 1 0 -0.103193 -2.474490 0.031591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215276 0.000000 4 H 2.135046 2.824976 1.111246 0.000000 5 H 2.162742 2.408124 1.106150 1.771335 0.000000 6 C 2.513784 3.400924 1.540400 2.179890 2.178317 7 H 3.442708 4.299649 2.169442 2.400520 2.587841 8 H 2.927714 3.604184 2.164522 3.061236 2.388503 9 C 2.894949 3.933106 2.591047 3.008699 3.517240 10 H 3.861536 4.927368 3.338874 3.484824 4.244297 11 H 3.403929 4.324144 3.321543 3.957223 4.105641 12 C 1.337838 2.136328 2.453849 2.879624 3.361301 13 H 2.136328 2.532800 3.470202 3.879351 4.281795 14 C 2.453853 3.470205 2.816990 3.016102 3.894194 15 H 2.879634 3.879353 3.016138 2.790963 4.117051 16 H 3.361300 4.281793 3.894188 4.117019 4.948955 6 7 8 9 10 6 C 0.000000 7 H 1.105656 0.000000 8 H 1.107666 1.767281 0.000000 9 C 1.540906 2.178585 2.167693 0.000000 10 H 2.178584 2.286808 2.876829 1.105656 0.000000 11 H 2.167690 2.876746 2.253196 1.107666 1.767280 12 C 2.894922 3.861570 3.403785 2.513807 3.442701 13 H 3.933072 4.927395 4.323970 3.400954 4.299668 14 C 2.591057 3.338966 3.321466 1.540402 2.169438 15 H 3.008784 3.485038 3.957239 2.179888 2.400458 16 H 3.517227 4.244370 4.105520 2.178315 2.587896 11 12 13 14 15 11 H 0.000000 12 C 2.927824 0.000000 13 H 3.604304 1.084169 0.000000 14 C 2.164526 1.500903 2.215273 0.000000 15 H 3.061213 2.135039 2.824951 1.111247 0.000000 16 H 2.388453 2.162739 2.408119 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174220 4.6014109 2.5921797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308404025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Diels_AlderIRCforwards.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) = -0.175967515440E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-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=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011135 0.000092998 0.000175502 2 1 0.000055145 -0.000036420 0.000072197 3 6 -0.000016498 0.000211288 -0.000190008 4 1 0.000015860 0.000075210 -0.000233850 5 1 0.000001831 -0.000219731 -0.000015055 6 6 -0.000001519 0.000068624 0.000115676 7 1 -0.000052040 -0.000013426 -0.000005046 8 1 0.000008342 -0.000016728 0.000080577 9 6 -0.000001516 -0.000068605 0.000115690 10 1 -0.000052028 0.000013402 -0.000005040 11 1 0.000008332 0.000016727 0.000080556 12 6 -0.000011118 -0.000093019 0.000175519 13 1 0.000055146 0.000036446 0.000072206 14 6 -0.000016454 -0.000211306 -0.000190014 15 1 0.000015893 -0.000075200 -0.000233861 16 1 0.000001761 0.000219739 -0.000015050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233861 RMS 0.000105502 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228162032 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73291 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.11462 -5.73291 2 -0.11452 -5.47156 3 -0.11432 -5.21023 4 -0.11401 -4.94890 5 -0.11358 -4.68759 6 -0.11300 -4.42632 7 -0.11226 -4.16570 8 -0.11120 -3.91534 9 -0.10886 -3.65743 10 -0.10460 -3.39649 11 -0.09858 -3.13527 12 -0.09109 -2.87400 13 -0.08243 -2.61271 14 -0.07289 -2.35143 15 -0.06274 -2.09014 16 -0.05221 -1.82887 17 -0.04158 -1.56760 18 -0.03114 -1.30634 19 -0.02126 -1.04508 20 -0.01249 -0.78382 21 -0.00557 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52231 26 -0.00628 0.78348 27 -0.00946 1.04468 28 -0.01264 1.30592 29 -0.01570 1.56717 30 -0.01858 1.82845 31 -0.02125 2.08974 32 -0.02368 2.35104 33 -0.02590 2.61235 34 -0.02788 2.87366 35 -0.02965 3.13497 36 -0.03122 3.39628 37 -0.03261 3.65758 38 -0.03382 3.91888 39 -0.03487 4.18018 40 -0.03578 4.44147 41 -0.03657 4.70277 42 -0.03724 4.96406 43 -0.03782 5.22535 44 -0.03832 5.48664 45 -0.03874 5.74793 46 -0.03910 6.00923 47 -0.03941 6.27052 48 -0.03967 6.53180 49 -0.03989 6.79307 50 -0.04008 7.05433 51 -0.04024 7.31556 52 -0.04037 7.57676 53 -0.04049 7.83792 54 -0.04060 8.09904 55 -0.04069 8.36014 56 -0.04078 8.62126 57 -0.04086 8.88241 58 -0.04094 9.14361 59 -0.04102 9.40484 60 -0.04109 9.66605 61 -0.04116 9.92720 62 -0.04123 10.18827 63 -0.04129 10.44927 64 -0.04135 10.71027 65 -0.04140 10.97131 66 -0.04144 11.23241 67 -0.04148 11.49355 -------------------------------------------------------------------------- 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 -1.258740 0.668732 -0.256866 2 1 0 -2.068903 1.266092 -0.659628 3 6 0 -0.090432 1.408479 0.326692 4 1 0 -0.177205 1.395433 1.434468 5 1 0 -0.103946 2.474465 0.031631 6 6 0 1.247591 0.770642 -0.092461 7 1 0 2.048795 1.143760 0.571866 8 1 0 1.504394 1.126777 -1.109390 9 6 0 1.247844 -0.770264 -0.092380 10 1 0 2.049093 -1.143048 0.572080 11 1 0 1.504885 -1.126419 -1.109241 12 6 0 -1.258535 -0.669106 -0.256875 13 1 0 -2.068515 -1.266708 -0.659647 14 6 0 -0.090013 -1.408510 0.326689 15 1 0 -0.176833 -1.395530 1.434463 16 1 0 -0.103193 -2.474490 0.031591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215276 0.000000 4 H 2.135046 2.824976 1.111246 0.000000 5 H 2.162742 2.408124 1.106150 1.771335 0.000000 6 C 2.513784 3.400924 1.540400 2.179890 2.178317 7 H 3.442708 4.299649 2.169442 2.400520 2.587841 8 H 2.927714 3.604184 2.164522 3.061236 2.388503 9 C 2.894949 3.933106 2.591047 3.008699 3.517240 10 H 3.861536 4.927368 3.338874 3.484824 4.244297 11 H 3.403929 4.324144 3.321543 3.957223 4.105641 12 C 1.337838 2.136328 2.453849 2.879624 3.361301 13 H 2.136328 2.532800 3.470202 3.879351 4.281795 14 C 2.453853 3.470205 2.816990 3.016102 3.894194 15 H 2.879634 3.879353 3.016138 2.790963 4.117051 16 H 3.361300 4.281793 3.894188 4.117019 4.948955 6 7 8 9 10 6 C 0.000000 7 H 1.105656 0.000000 8 H 1.107666 1.767281 0.000000 9 C 1.540906 2.178585 2.167693 0.000000 10 H 2.178584 2.286808 2.876829 1.105656 0.000000 11 H 2.167690 2.876746 2.253196 1.107666 1.767280 12 C 2.894922 3.861570 3.403785 2.513807 3.442701 13 H 3.933072 4.927395 4.323970 3.400954 4.299668 14 C 2.591057 3.338966 3.321466 1.540402 2.169438 15 H 3.008784 3.485038 3.957239 2.179888 2.400458 16 H 3.517227 4.244370 4.105520 2.178315 2.587896 11 12 13 14 15 11 H 0.000000 12 C 2.927824 0.000000 13 H 3.604304 1.084169 0.000000 14 C 2.164526 1.500903 2.215273 0.000000 15 H 3.061213 2.135039 2.824951 1.111247 0.000000 16 H 2.388453 2.162739 2.408119 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174220 4.6014109 2.5921797 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243537 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877755 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243538 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877754 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254888 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.156310 2 H 0.134608 3 C -0.254887 4 H 0.140913 5 H 0.128597 6 C -0.243537 7 H 0.122245 8 H 0.128372 9 C -0.243538 10 H 0.122246 11 H 0.128371 12 C -0.156308 13 H 0.134608 14 C -0.254888 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021702 3 C 0.014622 6 C 0.007080 9 C 0.007078 12 C -0.021700 14 C 0.014621 APT charges: 1 1 C -0.156310 2 H 0.134608 3 C -0.254887 4 H 0.140913 5 H 0.128597 6 C -0.243537 7 H 0.122245 8 H 0.128372 9 C -0.243538 10 H 0.122246 11 H 0.128371 12 C -0.156308 13 H 0.134608 14 C -0.254888 15 H 0.140912 16 H 0.128597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021702 3 C 0.014622 6 C 0.007080 9 C 0.007078 12 C -0.021700 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0000 Z= 0.2494 Tot= 0.5167 N-N= 1.465308404025D+02 E-N=-2.511307738966D+02 KE=-2.116453026859D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.002 41.015 2.546 0.000 21.043 This type of calculation cannot be archived. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 14:33:45 2018.