Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6884. 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 27-Nov-2017 ****************************************** %chk=H:\_Transition Structures\diels-alder-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=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; --------------- diels-alder-IRC --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2609 0.70457 -0.28501 H 1.84757 1.22138 -1.04403 C 1.25972 -0.70655 -0.28503 H 1.8456 -1.22435 -1.04397 C 0.38082 1.41002 0.50972 H 0.06482 1.04024 1.48021 H 0.26788 2.48049 0.40076 C 0.37834 -1.41052 0.50961 H 0.06313 -1.04037 1.48021 H 0.26387 -2.48086 0.40076 C -1.45597 0.69199 -0.25414 H -1.29163 1.24399 -1.17167 H -1.983 1.24868 0.51056 C -1.45701 -0.68978 -0.2539 H -1.98494 -1.2453 0.51105 H -1.29411 -1.24228 -1.1714 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 = 200 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 1.260901 0.704570 -0.285012 2 1 0 1.847571 1.221382 -1.044026 3 6 0 1.259718 -0.706554 -0.285026 4 1 0 1.845602 -1.224350 -1.043970 5 6 0 0.380824 1.410023 0.509723 6 1 0 0.064823 1.040244 1.480209 7 1 0 0.267882 2.480485 0.400758 8 6 0 0.378338 -1.410523 0.509611 9 1 0 0.063128 -1.040367 1.480206 10 1 0 0.263872 -2.480856 0.400756 11 6 0 -1.455969 0.691991 -0.254140 12 1 0 -1.291633 1.243989 -1.171672 13 1 0 -1.982997 1.248677 0.510563 14 6 0 -1.457012 -0.689777 -0.253902 15 1 0 -1.984941 -1.245302 0.511050 16 1 0 -1.294111 -1.242278 -1.171403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411124 2.153738 0.000000 4 H 2.153747 2.445733 1.089665 0.000000 5 C 1.379784 2.145010 2.425691 3.391085 0.000000 6 H 2.158538 3.095604 2.755927 3.830279 1.085558 7 H 2.147147 2.483578 3.407529 4.278112 1.081905 8 C 2.425688 3.391070 1.379801 2.145026 2.820547 9 H 2.755986 3.830338 2.158542 3.095566 2.654652 10 H 3.407533 4.278091 2.147127 2.483528 3.894161 11 C 2.717075 3.437667 3.054806 3.898277 2.114915 12 H 2.755462 3.141879 3.331689 3.993901 2.377345 13 H 3.384061 4.134095 3.869249 4.815663 2.369321 14 C 3.054869 3.898345 2.716960 3.437621 2.893082 15 H 3.869264 4.815697 3.384051 4.134197 3.556346 16 H 3.332265 3.994498 2.755850 3.142349 3.558974 6 7 8 9 10 6 H 0.000000 7 H 1.811282 0.000000 8 C 2.654545 3.894097 0.000000 9 H 2.080612 3.688296 1.085554 0.000000 10 H 3.688222 4.961343 1.081926 1.811220 0.000000 11 C 2.332821 2.568903 2.892847 2.883865 3.667929 12 H 2.985625 2.536443 3.558363 3.753148 4.332043 13 H 2.275351 2.568241 3.556297 3.219714 4.355444 14 C 2.883764 3.668024 2.114459 2.332567 2.568654 15 H 3.219398 4.355326 2.369048 2.275049 2.568252 16 H 3.753352 4.332491 2.377225 2.985615 2.536350 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082787 1.818769 0.000000 14 C 1.381768 2.146882 2.149109 0.000000 15 H 2.149054 3.083634 2.493980 1.082806 0.000000 16 H 2.146850 2.486268 3.083574 1.083329 1.818764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991999 3.8660837 2.4555468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0463591430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.112860194005 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-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=3.67D-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 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -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 -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153873 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153932 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850789 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865336 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865346 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280295 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.153873 2 H 0.137500 3 C -0.153932 4 H 0.137505 5 C -0.268480 6 H 0.149211 7 H 0.134664 8 C -0.268419 9 H 0.149203 10 H 0.134654 11 C -0.280351 12 H 0.143858 13 H 0.137454 14 C -0.280295 15 H 0.137445 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016373 3 C -0.016428 5 C 0.015395 8 C 0.015438 11 C 0.000962 14 C 0.001005 APT charges: 1 1 C -0.153873 2 H 0.137500 3 C -0.153932 4 H 0.137505 5 C -0.268480 6 H 0.149211 7 H 0.134664 8 C -0.268419 9 H 0.149203 10 H 0.134654 11 C -0.280351 12 H 0.143858 13 H 0.137454 14 C -0.280295 15 H 0.137445 16 H 0.143855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016373 3 C -0.016428 5 C 0.015395 8 C 0.015438 11 C 0.000962 14 C 0.001005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= 0.0001 Z= 0.1477 Tot= 0.5519 N-N= 1.440463591430D+02 E-N=-2.461427757873D+02 KE=-2.102703046748D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.488 0.003 60.152 -7.640 0.007 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016532 -0.000018613 0.000010296 2 1 0.000001113 -0.000000709 0.000001879 3 6 -0.000016839 0.000026322 0.000008178 4 1 -0.000001929 0.000001051 -0.000000740 5 6 -0.000008306 -0.000027190 -0.000019255 6 1 0.000006598 0.000005041 0.000000451 7 1 0.000006814 0.000005364 0.000004970 8 6 0.000012502 0.000008047 -0.000006276 9 1 0.000003321 0.000004289 0.000005151 10 1 -0.000002969 -0.000000112 -0.000003076 11 6 0.000031929 0.000001991 0.000009969 12 1 -0.000009931 0.000001370 -0.000007388 13 1 -0.000002555 -0.000003410 0.000000290 14 6 -0.000003867 -0.000001503 -0.000000075 15 1 -0.000007294 0.000001553 -0.000003048 16 1 0.000007945 -0.000003493 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031929 RMS 0.000010122 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 0.2613 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 1.235941 0.698744 -0.283006 2 1 0 1.826228 1.224048 -1.033086 3 6 0 1.234767 -0.700691 -0.283020 4 1 0 1.824251 -1.226987 -1.033030 5 6 0 0.336957 1.405197 0.509453 6 1 0 0.051556 1.044151 1.493460 7 1 0 0.236101 2.477324 0.401564 8 6 0 0.334470 -1.405627 0.509339 9 1 0 0.049868 -1.044262 1.493460 10 1 0 0.232097 -2.477646 0.401563 11 6 0 -1.466382 0.699298 -0.243395 12 1 0 -1.328248 1.241356 -1.171671 13 1 0 -2.019834 1.246033 0.510458 14 6 0 -1.467429 -0.697074 -0.243155 15 1 0 -2.021768 -1.242604 0.510950 16 1 0 -1.330740 -1.239586 -1.171400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089497 0.000000 3 C 1.399435 2.148731 0.000000 4 H 2.148740 2.451036 1.089492 0.000000 5 C 1.391129 2.151783 2.422569 3.394067 0.000000 6 H 2.162847 3.092775 2.756872 3.831927 1.086314 7 H 2.152131 2.481416 3.400849 4.278107 1.082251 8 C 2.422568 3.394055 1.391151 2.151804 2.810826 9 H 2.756931 3.831986 2.162847 3.092729 2.655285 10 H 3.400851 4.278085 2.152108 2.481362 3.885757 11 C 2.702614 3.426406 3.042655 3.893888 2.077765 12 H 2.767530 3.157566 3.336210 4.006269 2.371904 13 H 3.395465 4.144298 3.874502 4.824434 2.362160 14 C 3.042714 3.893954 2.702493 3.426349 2.870849 15 H 3.874515 4.824468 3.395450 4.144391 3.546046 16 H 3.336798 4.006878 2.767933 3.158049 3.549840 6 7 8 9 10 6 H 0.000000 7 H 1.811154 0.000000 8 C 2.655174 3.885692 0.000000 9 H 2.088413 3.691678 1.086314 0.000000 10 H 3.691597 4.954972 1.082275 1.811087 0.000000 11 C 2.332323 2.544759 2.870608 2.890620 3.659751 12 H 3.007602 2.539659 3.549217 3.771760 4.329055 13 H 2.301675 2.572387 3.545990 3.239661 4.353026 14 C 2.890504 3.659847 2.077290 2.332072 2.544501 15 H 3.239328 4.352907 2.361871 2.301378 2.572391 16 H 3.771959 4.329507 2.371788 3.007609 2.539579 11 12 13 14 15 11 C 0.000000 12 H 1.083791 0.000000 13 H 1.083292 1.818755 0.000000 14 C 1.396373 2.153840 2.156096 0.000000 15 H 2.156032 3.079324 2.488638 1.083314 0.000000 16 H 2.153802 2.480943 3.079253 1.083808 1.818744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149957 3.9045302 2.4735584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1637416630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.050552 0.000037 0.008198 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111548247835 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002115404 -0.005717230 -0.002600589 2 1 0.000443286 0.000180253 0.000570327 3 6 0.002123821 0.005721322 -0.002602751 4 1 0.000439708 -0.000180726 0.000567765 5 6 -0.015825663 -0.003683428 -0.003235010 6 1 0.001156359 0.000427925 0.000479102 7 1 -0.000250137 -0.000198686 -0.000168494 8 6 -0.015805706 0.003692420 -0.003223645 9 1 0.001153192 -0.000420877 0.000483529 10 1 -0.000259483 0.000204515 -0.000176442 11 6 0.014038904 0.008150136 0.005668950 12 1 -0.000867773 -0.000318677 -0.000230661 13 1 -0.000801923 -0.000326608 -0.000482842 14 6 0.013996228 -0.008174538 0.005660686 15 1 -0.000805606 0.000325803 -0.000485780 16 1 -0.000850608 0.000318398 -0.000224143 ------------------------------------------------------------------- Cartesian Forces: Max 0.015825663 RMS 0.005073025 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 = 0.000020141 at pt 45 Maximum DWI gradient std dev = 0.028233035 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.26126 # 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 1.238203 0.692564 -0.285801 2 1 0 1.832626 1.226817 -1.025730 3 6 0 1.237036 -0.694511 -0.285817 4 1 0 1.830603 -1.229760 -1.025707 5 6 0 0.319671 1.401185 0.505647 6 1 0 0.066374 1.049237 1.502068 7 1 0 0.233280 2.475095 0.399453 8 6 0 0.317210 -1.401595 0.505551 9 1 0 0.064680 -1.049319 1.502067 10 1 0 0.229181 -2.475388 0.399388 11 6 0 -1.450932 0.707952 -0.237127 12 1 0 -1.339740 1.238052 -1.176151 13 1 0 -2.031724 1.242682 0.505064 14 6 0 -1.452024 -0.705753 -0.236898 15 1 0 -2.033707 -1.239254 0.505509 16 1 0 -1.342064 -1.236278 -1.175839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089155 0.000000 3 C 1.387076 2.143292 0.000000 4 H 2.143298 2.456578 1.089151 0.000000 5 C 1.404363 2.159758 2.420727 3.398504 0.000000 6 H 2.167228 3.088842 2.758196 3.833533 1.086684 7 H 2.157976 2.479365 3.394632 4.278840 1.082600 8 C 2.420738 3.398509 1.404391 2.159778 2.802781 9 H 2.758222 3.833561 2.167219 3.088800 2.657601 10 H 3.394633 4.278822 2.157962 2.479322 3.879085 11 C 2.689620 3.416558 3.032235 3.891666 2.041402 12 H 2.781380 3.175950 3.341747 4.020424 2.368270 13 H 3.408889 4.156535 3.881109 4.834646 2.356732 14 C 3.032326 3.891787 2.689528 3.416496 2.851221 15 H 3.881171 4.834742 3.408915 4.156634 3.536991 16 H 3.342212 4.020949 2.781619 3.176224 3.541888 6 7 8 9 10 6 H 0.000000 7 H 1.810163 0.000000 8 C 2.657545 3.879050 0.000000 9 H 2.098557 3.696712 1.086698 0.000000 10 H 3.696673 4.950485 1.082613 1.810148 0.000000 11 C 2.333130 2.522816 2.850981 2.899979 3.655351 12 H 3.030787 2.546997 3.541376 3.791743 4.328219 13 H 2.330978 2.580744 3.536905 3.262238 4.352805 14 C 2.899918 3.655541 2.040984 2.332901 2.522482 15 H 3.262003 4.352800 2.356515 2.330757 2.580688 16 H 3.791894 4.328688 2.368035 3.030686 2.546673 11 12 13 14 15 11 C 0.000000 12 H 1.084037 0.000000 13 H 1.083561 1.818061 0.000000 14 C 1.413706 2.161755 2.164015 0.000000 15 H 2.163966 3.073535 2.481937 1.083581 0.000000 16 H 2.161727 2.474332 3.073485 1.084047 1.818051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260219 3.9382801 2.4886120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2401571401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000203 0.000001 0.000166 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.107289559089 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=3.65D-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=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 0.004023308 -0.010459682 -0.005167898 2 1 0.001043748 0.000451815 0.001255377 3 6 0.004036912 0.010453612 -0.005169397 4 1 0.001041111 -0.000453485 0.001253779 5 6 -0.032928717 -0.007836562 -0.007432685 6 1 0.002355735 0.000869791 0.001119521 7 1 -0.000489208 -0.000406790 -0.000359116 8 6 -0.032910388 0.007888804 -0.007422635 9 1 0.002355367 -0.000872965 0.001119537 10 1 -0.000491072 0.000407647 -0.000360396 11 6 0.029522240 0.016248318 0.012087790 12 1 -0.001763778 -0.000635942 -0.000541900 13 1 -0.001761462 -0.000646093 -0.000960370 14 6 0.029486544 -0.016294740 0.012083703 15 1 -0.001761694 0.000648022 -0.000962636 16 1 -0.001758646 0.000638251 -0.000542675 ------------------------------------------------------------------- Cartesian Forces: Max 0.032928717 RMS 0.010514942 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 = 0.000013489 at pt 17 Maximum DWI gradient std dev = 0.010491981 at pt 26 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52249 # 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 1.240298 0.687207 -0.288527 2 1 0 1.839566 1.229874 -1.017700 3 6 0 1.239138 -0.689157 -0.288544 4 1 0 1.837529 -1.232828 -1.017684 5 6 0 0.302293 1.397103 0.501618 6 1 0 0.080879 1.054546 1.509603 7 1 0 0.230255 2.472754 0.397225 8 6 0 0.299841 -1.397486 0.501526 9 1 0 0.079182 -1.054651 1.509601 10 1 0 0.226150 -2.473042 0.397155 11 6 0 -1.435323 0.716461 -0.230697 12 1 0 -1.350625 1.234213 -1.179955 13 1 0 -2.043125 1.238808 0.499413 14 6 0 -1.436432 -0.714285 -0.230470 15 1 0 -2.045107 -1.235367 0.499847 16 1 0 -1.352925 -1.232419 -1.179643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088717 0.000000 3 C 1.376364 2.138893 0.000000 4 H 2.138898 2.462703 1.088712 0.000000 5 C 1.417087 2.167833 2.419610 3.403199 0.000000 6 H 2.170821 3.083988 2.759601 3.834720 1.087384 7 H 2.163013 2.477226 3.389072 4.279794 1.083104 8 C 2.419625 3.403208 1.417117 2.167855 2.794589 9 H 2.759623 3.834743 2.170808 3.083942 2.660245 10 H 3.389074 4.279780 2.163000 2.477184 3.872302 11 C 2.676406 3.407033 3.021895 3.889812 2.004711 12 H 2.794054 3.194318 3.346765 4.034470 2.363547 13 H 3.421400 4.168574 3.887310 4.844589 2.350755 14 C 3.021992 3.889943 2.676318 3.406965 2.831444 15 H 3.887378 4.844693 3.421428 4.168665 3.527065 16 H 3.347216 4.034987 2.794276 3.194562 3.532813 6 7 8 9 10 6 H 0.000000 7 H 1.808594 0.000000 8 C 2.660192 3.872270 0.000000 9 H 2.109197 3.701728 1.087401 0.000000 10 H 3.701691 4.945797 1.083118 1.808582 0.000000 11 C 2.332770 2.500600 2.831204 2.908470 3.650701 12 H 3.052082 2.553558 3.532316 3.810112 4.326342 13 H 2.359202 2.588691 3.526973 3.283994 4.351769 14 C 2.908411 3.650899 2.004301 2.332548 2.500263 15 H 3.283768 4.351777 2.350545 2.358996 2.588627 16 H 3.810256 4.326809 2.363305 3.051977 2.553217 11 12 13 14 15 11 C 0.000000 12 H 1.084589 0.000000 13 H 1.084126 1.816550 0.000000 14 C 1.430746 2.169223 2.171492 0.000000 15 H 2.171443 3.066410 2.474176 1.084147 0.000000 16 H 2.169198 2.466633 3.066361 1.084604 1.816538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372678 3.9731245 2.5035063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3265871055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100367414279 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=9.24D-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=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004964456 -0.012416687 -0.006883651 2 1 0.001587702 0.000713567 0.001898593 3 6 0.004980297 0.012407754 -0.006885022 4 1 0.001584696 -0.000716258 0.001897395 5 6 -0.046292110 -0.011390773 -0.011353901 6 1 0.003174064 0.001232906 0.001420969 7 1 -0.000732113 -0.000572032 -0.000532014 8 6 -0.046269388 0.011464704 -0.011344001 9 1 0.003173266 -0.001238263 0.001420541 10 1 -0.000732051 0.000573346 -0.000532208 11 6 0.041989735 0.021913962 0.017453712 12 1 -0.002318496 -0.000962221 -0.000665617 13 1 -0.002372534 -0.000977162 -0.001337598 14 6 0.041948961 -0.021979558 0.017447638 15 1 -0.002371290 0.000979813 -0.001339244 16 1 -0.002315196 0.000966904 -0.000665593 ------------------------------------------------------------------- Cartesian Forces: Max 0.046292110 RMS 0.014736020 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 = 0.000021079 at pt 28 Maximum DWI gradient std dev = 0.006498059 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.78374 # 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 1.242038 0.682858 -0.291052 2 1 0 1.846957 1.233265 -1.008915 3 6 0 1.240884 -0.684811 -0.291070 4 1 0 1.844906 -1.236231 -1.008904 5 6 0 0.284821 1.392744 0.497136 6 1 0 0.094643 1.059957 1.515875 7 1 0 0.226736 2.470194 0.394722 8 6 0 0.282377 -1.393099 0.497048 9 1 0 0.092941 -1.060085 1.515870 10 1 0 0.222635 -2.470475 0.394653 11 6 0 -1.419362 0.724517 -0.224016 12 1 0 -1.360548 1.229849 -1.182903 13 1 0 -2.053569 1.234398 0.493686 14 6 0 -1.420485 -0.722367 -0.223791 15 1 0 -2.055543 -1.230946 0.494114 16 1 0 -1.362836 -1.228035 -1.182592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088210 0.000000 3 C 1.367669 2.135800 0.000000 4 H 2.135804 2.469496 1.088206 0.000000 5 C 1.428791 2.175751 2.419000 3.407863 0.000000 6 H 2.173408 3.078182 2.761002 3.835415 1.088459 7 H 2.166955 2.474936 3.384208 4.280914 1.083864 8 C 2.419018 3.407877 1.428823 2.175775 2.785844 9 H 2.761022 3.835436 2.173392 3.078131 2.662894 10 H 3.384211 4.280902 2.166943 2.474894 3.865078 11 C 2.662570 3.397607 3.011247 3.887934 1.967441 12 H 2.805005 3.212223 3.350931 4.048057 2.357182 13 H 3.432351 4.179942 3.892637 4.853853 2.343747 14 C 3.011347 3.888071 2.662484 3.397535 2.810960 15 H 3.892708 4.853961 3.432376 4.180023 3.515830 16 H 3.351376 4.048572 2.805220 3.212452 3.522036 6 7 8 9 10 6 H 0.000000 7 H 1.806433 0.000000 8 C 2.662844 3.865048 0.000000 9 H 2.120043 3.706446 1.088477 0.000000 10 H 3.706410 4.940671 1.083879 1.806418 0.000000 11 C 2.330654 2.477874 2.810721 2.915316 3.645118 12 H 3.070806 2.558677 3.521548 3.826200 4.322911 13 H 2.385396 2.595530 3.515736 3.304091 4.349368 14 C 2.915258 3.645318 1.967037 2.330437 2.477539 15 H 3.303866 4.349381 2.343539 2.385197 2.595461 16 H 3.826339 4.323373 2.356940 3.070699 2.558335 11 12 13 14 15 11 C 0.000000 12 H 1.085488 0.000000 13 H 1.085031 1.814180 0.000000 14 C 1.446885 2.175922 2.178187 0.000000 15 H 2.178136 3.057927 2.465345 1.085052 0.000000 16 H 2.175896 2.457885 3.057874 1.085505 1.814164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499371 4.0103913 2.5188649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4342399525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000110 0.000000 0.000167 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.915923208411E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-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=3.67D-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=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004790466 -0.011849343 -0.007527802 2 1 0.001977757 0.000925448 0.002429055 3 6 0.004804438 0.011839931 -0.007529128 4 1 0.001974458 -0.000928932 0.002428031 5 6 -0.054828229 -0.014203077 -0.014771507 6 1 0.003505499 0.001454949 0.001369777 7 1 -0.001004087 -0.000720157 -0.000701301 8 6 -0.054798889 0.014289488 -0.014760767 9 1 0.003504033 -0.001461067 0.001369099 10 1 -0.001002797 0.000721705 -0.000700952 11 6 0.050540840 0.024435224 0.021340048 12 1 -0.002452161 -0.001250187 -0.000577262 13 1 -0.002530091 -0.001269711 -0.001560396 14 6 0.050495713 -0.024512286 0.021332216 15 1 -0.002527654 0.001272466 -0.001561728 16 1 -0.002449295 0.001255550 -0.000577382 ------------------------------------------------------------------- Cartesian Forces: Max 0.054828229 RMS 0.017439333 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 = 0.000018817 at pt 45 Maximum DWI gradient std dev = 0.004528497 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04497 # 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 1.243392 0.679437 -0.293355 2 1 0 1.854667 1.236954 -0.999386 3 6 0 1.242241 -0.681393 -0.293373 4 1 0 1.852604 -1.239934 -0.999378 5 6 0 0.267306 1.388100 0.492180 6 1 0 0.107363 1.065355 1.520765 7 1 0 0.222582 2.467394 0.391882 8 6 0 0.264873 -1.388428 0.492096 9 1 0 0.105655 -1.065506 1.520757 10 1 0 0.218487 -2.467669 0.391815 11 6 0 -1.403068 0.732047 -0.217087 12 1 0 -1.369239 1.225009 -1.184902 13 1 0 -2.062741 1.229503 0.488031 14 6 0 -1.404206 -0.729921 -0.216865 15 1 0 -2.064705 -1.226041 0.488454 16 1 0 -1.371517 -1.223175 -1.184591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087641 0.000000 3 C 1.360831 2.133911 0.000000 4 H 2.133915 2.476890 1.087637 0.000000 5 C 1.439449 2.183421 2.418759 3.412401 0.000000 6 H 2.174977 3.071428 2.762277 3.835537 1.089831 7 H 2.169883 2.472510 3.379962 4.282156 1.084866 8 C 2.418780 3.412418 1.439482 2.183445 2.776529 9 H 2.762295 3.835556 2.174957 3.071373 2.665386 10 H 3.379965 4.282144 2.169870 2.472466 3.857385 11 C 2.648082 3.388179 3.000216 3.885883 1.929668 12 H 2.813955 3.229261 3.353956 4.060866 2.348932 13 H 3.441461 4.190292 3.896797 4.862142 2.335442 14 C 3.000320 3.886025 2.647998 3.388104 2.789752 15 H 3.896868 4.862252 3.441481 4.190363 3.503145 16 H 3.354397 4.061379 2.814166 3.229479 3.509424 6 7 8 9 10 6 H 0.000000 7 H 1.803708 0.000000 8 C 2.665337 3.857356 0.000000 9 H 2.130862 3.710716 1.089850 0.000000 10 H 3.710679 4.935065 1.084882 1.803692 0.000000 11 C 2.326505 2.454590 2.789514 2.920197 3.638460 12 H 3.086498 2.561964 3.508945 3.839578 4.317729 13 H 2.408908 2.600830 3.503051 3.321977 4.345382 14 C 2.920140 3.638659 1.929270 2.326291 2.454260 15 H 3.321753 4.345397 2.335234 2.408710 2.600759 16 H 3.839714 4.318184 2.348693 3.086390 2.561627 11 12 13 14 15 11 C 0.000000 12 H 1.086656 0.000000 13 H 1.086196 1.810986 0.000000 14 C 1.461969 2.181758 2.184008 0.000000 15 H 2.183956 3.048187 2.455545 1.086218 0.000000 16 H 2.181732 2.448185 3.048128 1.086674 1.810966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643948 4.0503899 2.5348459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5668492582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.817150169527E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.003905336 -0.010031762 -0.007431686 2 1 0.002221717 0.001083143 0.002845913 3 6 0.003915638 0.010023234 -0.007433045 4 1 0.002218211 -0.001087145 0.002844974 5 6 -0.059540450 -0.016292962 -0.017613599 6 1 0.003466345 0.001553862 0.001105926 7 1 -0.001284969 -0.000844345 -0.000863647 8 6 -0.059503449 0.016384735 -0.017601316 9 1 0.003464324 -0.001559938 0.001105102 10 1 -0.001282756 0.000846138 -0.000862930 11 6 0.055868780 0.024680303 0.023962942 12 1 -0.002278067 -0.001475297 -0.000365534 13 1 -0.002359621 -0.001497480 -0.001639421 14 6 0.055820570 -0.024763019 0.023952671 15 1 -0.002356380 0.001499857 -0.001640524 16 1 -0.002275230 0.001480677 -0.000365826 ------------------------------------------------------------------- Cartesian Forces: Max 0.059540450 RMS 0.018979877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013996 at pt 45 Maximum DWI gradient std dev = 0.003302770 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30621 # 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 1.244357 0.676807 -0.295434 2 1 0 1.862589 1.240902 -0.989114 3 6 0 1.243208 -0.678766 -0.295453 4 1 0 1.860514 -1.243896 -0.989109 5 6 0 0.249803 1.383200 0.486759 6 1 0 0.118825 1.070653 1.524249 7 1 0 0.217711 2.464362 0.388656 8 6 0 0.247382 -1.383501 0.486679 9 1 0 0.117109 -1.070823 1.524239 10 1 0 0.213624 -2.464631 0.388592 11 6 0 -1.386491 0.739020 -0.209927 12 1 0 -1.376510 1.219756 -1.185935 13 1 0 -2.070445 1.224195 0.482594 14 6 0 -1.387643 -0.736918 -0.209709 15 1 0 -2.072397 -1.220726 0.483014 16 1 0 -1.378778 -1.217904 -1.185625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087017 0.000000 3 C 1.355573 2.133055 0.000000 4 H 2.133057 2.484799 1.087013 0.000000 5 C 1.449122 2.190783 2.418762 3.416754 0.000000 6 H 2.175589 3.063771 2.763335 3.835047 1.091434 7 H 2.171943 2.469966 3.376226 4.283482 1.086078 8 C 2.418787 3.416775 1.449156 2.190807 2.766702 9 H 2.763351 3.835064 2.175566 3.063712 2.667621 10 H 3.376230 4.283472 2.171929 2.469919 3.849253 11 C 2.632972 3.378689 2.988771 3.883571 1.891507 12 H 2.820767 3.245142 3.355632 4.072670 2.338699 13 H 3.448604 4.199400 3.899604 4.869273 2.325694 14 C 2.988877 3.883717 2.632891 3.378612 2.767886 15 H 3.899675 4.869383 3.448619 4.199461 3.488991 16 H 3.356070 4.073181 2.820973 3.245352 3.494980 6 7 8 9 10 6 H 0.000000 7 H 1.800494 0.000000 8 C 2.667574 3.849226 0.000000 9 H 2.141476 3.714459 1.091453 0.000000 10 H 3.714423 4.928995 1.086095 1.800475 0.000000 11 C 2.320199 2.430755 2.767651 2.922957 3.630698 12 H 3.098928 2.563185 3.494511 3.850025 4.310727 13 H 2.429305 2.604322 3.488899 3.337294 4.339729 14 C 2.922904 3.630894 1.891119 2.319989 2.430435 15 H 3.337070 4.339743 2.325485 2.429107 2.604248 16 H 3.850159 4.311174 2.338465 3.098819 2.562856 11 12 13 14 15 11 C 0.000000 12 H 1.088025 0.000000 13 H 1.087554 1.807085 0.000000 14 C 1.475938 2.186713 2.188942 0.000000 15 H 2.188889 3.037367 2.444922 1.087577 0.000000 16 H 2.186686 2.437661 3.037303 1.088044 1.807062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808216 4.0932182 2.5515156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7261413307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000016 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.712713566832E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002702696 -0.007930138 -0.006936254 2 1 0.002349755 0.001190300 0.003166255 3 6 0.002709281 0.007923140 -0.006937721 4 1 0.002346125 -0.001194583 0.003165347 5 6 -0.061495886 -0.017673263 -0.019826999 6 1 0.003191021 0.001564296 0.000748159 7 1 -0.001549139 -0.000936074 -0.001012735 8 6 -0.061450847 0.017765286 -0.019812615 9 1 0.003188621 -0.001569848 0.000747333 10 1 -0.001546222 0.000938068 -0.001011758 11 6 0.058718247 0.023571872 0.025576024 12 1 -0.001921272 -0.001634109 -0.000108191 13 1 -0.001997625 -0.001654835 -0.001605059 14 6 0.058667554 -0.023655861 0.025562892 15 1 -0.001993944 0.001656606 -0.001606012 16 1 -0.001918364 0.001639142 -0.000108667 ------------------------------------------------------------------- Cartesian Forces: Max 0.061495886 RMS 0.019696071 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 = 0.000010183 at pt 45 Maximum DWI gradient std dev = 0.002475067 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56744 # 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 1.244945 0.674811 -0.297304 2 1 0 1.870650 1.245067 -0.978086 3 6 0 1.243798 -0.676772 -0.297323 4 1 0 1.868563 -1.248076 -0.978085 5 6 0 0.232359 1.378089 0.480898 6 1 0 0.128911 1.075797 1.526384 7 1 0 0.212094 2.461129 0.385013 8 6 0 0.229952 -1.378365 0.480822 9 1 0 0.127187 -1.075985 1.526371 10 1 0 0.208018 -2.461391 0.384952 11 6 0 -1.369688 0.745436 -0.202558 12 1 0 -1.382276 1.214152 -1.186053 13 1 0 -2.076598 1.218552 0.477500 14 6 0 -1.370855 -0.743357 -0.202343 15 1 0 -2.078538 -1.215077 0.477917 16 1 0 -1.384535 -1.212284 -1.185745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086353 0.000000 3 C 1.351584 2.133037 0.000000 4 H 2.133039 2.493143 1.086349 0.000000 5 C 1.457919 2.197801 2.418903 3.420896 0.000000 6 H 2.175353 3.055271 2.764124 3.833945 1.093217 7 H 2.173308 2.467318 3.372894 4.284871 1.087465 8 C 2.418930 3.420921 1.457953 2.197824 2.756455 9 H 2.764139 3.833961 2.175328 3.055209 2.669561 10 H 3.372900 4.284862 2.173293 2.467268 3.840755 11 C 2.617302 3.369105 2.976906 3.880953 1.853084 12 H 2.825430 3.259714 3.355846 4.083353 2.326510 13 H 3.453784 4.207161 3.900979 4.875169 2.314465 14 C 2.977017 3.881103 2.617225 3.369027 2.745478 15 H 3.901049 4.875278 3.453793 4.207212 3.473437 16 H 3.356281 4.083862 2.825633 3.259915 3.478805 6 7 8 9 10 6 H 0.000000 7 H 1.796884 0.000000 8 C 2.669517 3.840730 0.000000 9 H 2.151783 3.717672 1.093237 0.000000 10 H 3.717637 4.922521 1.087482 1.796864 0.000000 11 C 2.311748 2.406424 2.745248 2.923594 3.621886 12 H 3.108078 2.562267 3.478347 3.857519 4.301943 13 H 2.446387 2.605890 3.473350 3.349881 4.332437 14 C 2.923546 3.622077 1.852709 2.311542 2.406116 15 H 3.349659 4.332449 2.314259 2.446186 2.605817 16 H 3.857652 4.302379 2.326284 3.107967 2.561949 11 12 13 14 15 11 C 0.000000 12 H 1.089549 0.000000 13 H 1.089054 1.802640 0.000000 14 C 1.488793 2.190813 2.193022 0.000000 15 H 2.192971 3.025678 2.433629 1.089077 0.000000 16 H 2.190787 2.426438 3.025607 1.089568 1.802615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992547 4.1388323 2.5688739 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9122865954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.606407734424E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.001427858 -0.006015243 -0.006254350 2 1 0.002389128 0.001252189 0.003405047 3 6 0.001431444 0.006009986 -0.006255940 4 1 0.002385486 -0.001256577 0.003404117 5 6 -0.061385212 -0.018360092 -0.021379316 6 1 0.002782472 0.001517174 0.000373005 7 1 -0.001775654 -0.000990198 -0.001144035 8 6 -0.061332211 0.018448543 -0.021362404 9 1 0.002779900 -0.001521957 0.000372298 10 1 -0.001772198 0.000992340 -0.001142849 11 6 0.059580478 0.021702852 0.026344403 12 1 -0.001477405 -0.001731698 0.000144159 13 1 -0.001545445 -0.001745023 -0.001487467 14 6 0.059527454 -0.021784617 0.026328181 15 1 -0.001541646 0.001746119 -0.001488310 16 1 -0.001474450 0.001736201 0.000143459 ------------------------------------------------------------------- Cartesian Forces: Max 0.061385212 RMS 0.019788517 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= -0.0038857803 Current lowest Hessian eigenvalue = 0.0003132611 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007932 at pt 45 Maximum DWI gradient std dev = 0.001966762 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82868 # 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 1.245179 0.673304 -0.298984 2 1 0 1.878811 1.249419 -0.966263 3 6 0 1.244033 -0.675266 -0.299003 4 1 0 1.876711 -1.252443 -0.966265 5 6 0 0.215017 1.372824 0.474630 6 1 0 0.137590 1.080779 1.527271 7 1 0 0.205737 2.457740 0.380921 8 6 0 0.212625 -1.373076 0.474560 9 1 0 0.135857 -1.080982 1.527256 10 1 0 0.201673 -2.457995 0.380864 11 6 0 -1.352716 0.751315 -0.195002 12 1 0 -1.386536 1.208244 -1.185343 13 1 0 -2.081205 1.212638 0.472844 14 6 0 -1.353898 -0.749259 -0.194793 15 1 0 -2.083132 -1.209160 0.473258 16 1 0 -1.388785 -1.206361 -1.185038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085661 0.000000 3 C 1.348570 2.133680 0.000000 4 H 2.133681 2.501862 1.085658 0.000000 5 C 1.465961 2.204453 2.419102 3.424826 0.000000 6 H 2.174396 3.045982 2.764631 3.832256 1.095143 7 H 2.174149 2.464573 3.369878 4.286317 1.088995 8 C 2.419133 3.424854 1.465995 2.204475 2.745901 9 H 2.764645 3.832270 2.174369 3.045918 2.671226 10 H 3.369885 4.286310 2.174133 2.464521 3.831989 11 C 2.601145 3.359422 2.964634 3.878026 1.814516 12 H 2.828024 3.272947 3.354565 4.092891 2.312482 13 H 3.457085 4.213563 3.900915 4.879832 2.301803 14 C 2.964750 3.878181 2.601073 3.359344 2.722657 15 H 3.900985 4.879941 3.457088 4.213604 3.456607 16 H 3.354997 4.093398 2.828225 3.273141 3.461052 6 7 8 9 10 6 H 0.000000 7 H 1.792983 0.000000 8 C 2.671186 3.831966 0.000000 9 H 2.161761 3.720419 1.095163 0.000000 10 H 3.720386 4.915736 1.089012 1.792961 0.000000 11 C 2.301257 2.381669 2.722433 2.922214 3.612121 12 H 3.114079 2.559249 3.460608 3.862180 4.291471 13 H 2.460133 2.605539 3.456527 3.359738 4.323603 14 C 2.922171 3.612306 1.814160 2.301057 2.381378 15 H 3.359519 4.323610 2.301602 2.459930 2.605468 16 H 3.862312 4.291895 2.312266 3.113968 2.558944 11 12 13 14 15 11 C 0.000000 12 H 1.091193 0.000000 13 H 1.090658 1.797824 0.000000 14 C 1.500575 2.194100 2.196305 0.000000 15 H 2.196257 3.013312 2.421799 1.090680 0.000000 16 H 2.194076 2.414606 3.013234 1.091212 1.797797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196313 4.1871101 2.5868751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1244658896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.501182380154E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-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 0.000215550 -0.004443147 -0.005498312 2 1 0.002360385 0.001273801 0.003571012 3 6 0.000217167 0.004439572 -0.005500031 4 1 0.002356831 -0.001278137 0.003570030 5 6 -0.059581552 -0.018365185 -0.022244003 6 1 0.002313105 0.001436657 0.000026146 7 1 -0.001949000 -0.001003612 -0.001254559 8 6 -0.059521074 0.018447047 -0.022224290 9 1 0.002310551 -0.001440571 0.000025675 10 1 -0.001945157 0.001005805 -0.001253208 11 6 0.058722465 0.019395704 0.026351899 12 1 -0.001014167 -0.001775469 0.000361517 13 1 -0.001072352 -0.001774217 -0.001312117 14 6 0.058667200 -0.019472354 0.026332575 15 1 -0.001068699 0.001774704 -0.001312905 16 1 -0.001011252 0.001779403 0.000360572 ------------------------------------------------------------------- Cartesian Forces: Max 0.059581552 RMS 0.019354433 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 = 0.000006793 at pt 67 Maximum DWI gradient std dev = 0.001660303 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08993 # 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 1.245079 0.672160 -0.300494 2 1 0 1.887071 1.253943 -0.953559 3 6 0 1.243933 -0.674123 -0.300514 4 1 0 1.884959 -1.256982 -0.953564 5 6 0 0.197810 1.367467 0.467986 6 1 0 0.144894 1.085630 1.527031 7 1 0 0.198651 2.454251 0.376331 8 6 0 0.195438 -1.367695 0.467922 9 1 0 0.143153 -1.085845 1.527015 10 1 0 0.194602 -2.454498 0.376280 11 6 0 -1.335626 0.756680 -0.187281 12 1 0 -1.389349 1.202046 -1.183909 13 1 0 -2.084328 1.206498 0.468699 14 6 0 -1.336825 -0.754646 -0.187078 15 1 0 -2.086243 -1.203019 0.469110 16 1 0 -1.391588 -1.200151 -1.183608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084951 0.000000 3 C 1.346284 2.134838 0.000000 4 H 2.134839 2.510926 1.084948 0.000000 5 C 1.473358 2.210719 2.419309 3.428558 0.000000 6 H 2.172835 3.035925 2.764876 3.830015 1.097182 7 H 2.174615 2.461729 3.367114 4.287832 1.090642 8 C 2.419343 3.428589 1.473390 2.210737 2.735164 9 H 2.764889 3.830027 2.172808 3.035860 2.672690 10 H 3.367123 4.287827 2.174599 2.461673 3.823066 11 C 2.584569 3.349661 2.951973 3.874815 1.775912 12 H 2.828677 3.284917 3.351802 4.101337 2.296780 13 H 3.458631 4.218659 3.899455 4.883319 2.287808 14 C 2.952095 3.874974 2.584505 3.349587 2.699551 15 H 3.899525 4.883428 3.458630 4.218691 3.438648 16 H 3.352231 4.101842 2.828875 3.285104 3.441891 6 7 8 9 10 6 H 0.000000 7 H 1.788889 0.000000 8 C 2.672653 3.823045 0.000000 9 H 2.171476 3.722826 1.097202 0.000000 10 H 3.722795 4.908750 1.090659 1.788868 0.000000 11 C 2.288889 2.356568 2.699336 2.918989 3.601508 12 H 3.117155 2.554234 3.441463 3.864210 4.279416 13 H 2.470649 2.603346 3.438576 3.366978 4.313346 14 C 2.918951 3.601685 1.775580 2.288698 2.356297 15 H 3.366762 4.313348 2.287616 2.470445 2.603280 16 H 3.864342 4.279827 2.296578 3.117045 2.553945 11 12 13 14 15 11 C 0.000000 12 H 1.092934 0.000000 13 H 1.092337 1.792799 0.000000 14 C 1.511326 2.196605 2.198839 0.000000 15 H 2.198794 3.000412 2.409518 1.092359 0.000000 16 H 2.196585 2.402198 3.000327 1.092953 1.792772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418337 4.2379044 2.6054476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3613833060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.399623676265E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.000859859 -0.003218985 -0.004721340 2 1 0.002277975 0.001258501 0.003666907 3 6 -0.000859176 0.003216880 -0.004723160 4 1 0.002274619 -0.001262657 0.003665849 5 6 -0.056246911 -0.017685330 -0.022386842 6 1 0.001833111 0.001340978 -0.000265842 7 1 -0.002057611 -0.000974053 -0.001342218 8 6 -0.056179987 0.017758077 -0.022364281 9 1 0.001830745 -0.001344027 -0.000265998 10 1 -0.002053528 0.000976199 -0.001340741 11 6 0.056249484 0.016805415 0.025623307 12 1 -0.000578740 -0.001772068 0.000527038 13 1 -0.000624905 -0.001748651 -0.001099430 14 6 0.056192361 -0.016874427 0.025601116 15 1 -0.000621611 0.001748667 -0.001100207 16 1 -0.000575967 0.001775482 0.000525841 ------------------------------------------------------------------- Cartesian Forces: Max 0.056249484 RMS 0.018426956 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 = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001488682 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35118 # 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 1.244660 0.671284 -0.301855 2 1 0 1.895480 1.258643 -0.939819 3 6 0 1.243514 -0.673247 -0.301875 4 1 0 1.893355 -1.261697 -0.939828 5 6 0 0.180777 1.362086 0.460986 6 1 0 0.150904 1.090435 1.525786 7 1 0 0.190837 2.450725 0.371162 8 6 0 0.178427 -1.362293 0.460929 9 1 0 0.149155 -1.090660 1.525769 10 1 0 0.186803 -2.450964 0.371116 11 6 0 -1.318463 0.761541 -0.179406 12 1 0 -1.390810 1.195537 -1.181857 13 1 0 -2.086058 1.200147 0.465119 14 6 0 -1.319680 -0.759527 -0.179211 15 1 0 -2.087961 -1.196668 0.465527 16 1 0 -1.393039 -1.193630 -1.181560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 C 1.344531 2.136406 0.000000 4 H 2.136406 2.520341 1.084228 0.000000 5 C 1.480196 2.216565 2.419493 3.432119 0.000000 6 H 2.170774 3.025069 2.764907 3.827259 1.099311 7 H 2.174834 2.458768 3.364567 4.289445 1.092384 8 C 2.419531 3.432153 1.480225 2.216578 2.724381 9 H 2.764921 3.827270 2.170746 3.025005 2.674084 10 H 3.364577 4.289442 2.174818 2.458709 3.814114 11 C 2.567632 3.339875 2.938935 3.871370 1.737377 12 H 2.827533 3.295795 3.347594 4.108810 2.279596 13 H 3.458558 4.222548 3.896657 4.885722 2.272616 14 C 2.939064 3.871535 2.567577 3.339806 2.676278 15 H 3.896727 4.885832 3.458555 4.222574 3.419710 16 H 3.348020 4.109311 2.827730 3.295976 3.421482 6 7 8 9 10 6 H 0.000000 7 H 1.784696 0.000000 8 C 2.674052 3.814095 0.000000 9 H 2.181095 3.725085 1.099330 0.000000 10 H 3.725058 4.901691 1.092401 1.784676 0.000000 11 C 2.274839 2.331191 2.676075 2.914133 3.590138 12 H 3.117572 2.547346 3.421074 3.863861 4.265860 13 H 2.478114 2.599427 3.419650 3.371787 4.301784 14 C 2.914102 3.590305 1.737075 2.274660 2.330946 15 H 3.371573 4.301779 2.272436 2.477910 2.599370 16 H 3.863992 4.266255 2.279413 3.117466 2.547076 11 12 13 14 15 11 C 0.000000 12 H 1.094757 0.000000 13 H 1.094071 1.787714 0.000000 14 C 1.521068 2.198325 2.200641 0.000000 15 H 2.200602 2.987062 2.396816 1.094091 0.000000 16 H 2.198310 2.389168 2.986971 1.094774 1.787687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657193 4.2910756 2.6245035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215883914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.304249690098E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.001751293 -0.002290150 -0.003943541 2 1 0.002151506 0.001207293 0.003689721 3 6 -0.001750627 0.002289212 -0.003945409 4 1 0.002148475 -0.001211160 0.003688569 5 6 -0.051407864 -0.016297382 -0.021759660 6 1 0.001377656 0.001243862 -0.000487720 7 1 -0.002091962 -0.000899300 -0.001405250 8 6 -0.051336353 0.016358847 -0.021734561 9 1 0.001375614 -0.001246125 -0.000487524 10 1 -0.002087791 0.000901305 -0.001403683 11 6 0.052151824 0.013991786 0.024141503 12 1 -0.000204262 -0.001725597 0.000631568 13 1 -0.000234937 -0.001672738 -0.000865195 14 6 0.052093888 -0.014050910 0.024117035 15 1 -0.000232159 0.001672467 -0.000865984 16 1 -0.000201715 0.001728590 0.000630131 ------------------------------------------------------------------- Cartesian Forces: Max 0.052151824 RMS 0.016999599 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 = 0.000006747 at pt 29 Maximum DWI gradient std dev = 0.001430926 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61244 # 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 1.243924 0.670601 -0.303082 2 1 0 1.904155 1.263542 -0.924771 3 6 0 1.242779 -0.672565 -0.303103 4 1 0 1.902018 -1.266612 -0.924785 5 6 0 0.163960 1.356768 0.453634 6 1 0 0.155734 1.095345 1.523640 7 1 0 0.182259 2.447242 0.365262 8 6 0 0.161635 -1.356956 0.453586 9 1 0 0.153978 -1.095578 1.523625 10 1 0 0.178243 -2.447473 0.365223 11 6 0 -1.301272 0.765884 -0.171383 12 1 0 -1.391035 1.188645 -1.179285 13 1 0 -2.086497 1.193563 0.462160 14 6 0 -1.302509 -0.763889 -0.171196 15 1 0 -2.088390 -1.190085 0.462565 16 1 0 -1.393254 -1.186726 -1.178995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 C 1.343166 2.138317 0.000000 4 H 2.138316 2.530155 1.083502 0.000000 5 C 1.486528 2.221929 2.419647 3.435550 0.000000 6 H 2.168289 3.013301 2.764807 3.824021 1.101510 7 H 2.174918 2.455657 3.362232 4.291212 1.094202 8 C 2.419687 3.435586 1.486553 2.221937 2.713725 9 H 2.764820 3.824031 2.168263 3.013239 2.675627 10 H 3.362246 4.291211 2.174902 2.455597 3.805295 11 C 2.550381 3.330167 2.925522 3.867780 1.699027 12 H 2.824732 3.305853 3.341972 4.115490 2.261128 13 H 3.456991 4.225373 3.892575 4.887160 2.256384 14 C 2.925658 3.867951 2.550339 3.330108 2.652948 15 H 3.892645 4.887269 3.456987 4.225394 3.399944 16 H 3.342394 4.115987 2.824928 3.306029 3.399964 6 7 8 9 10 6 H 0.000000 7 H 1.780497 0.000000 8 C 2.675599 3.805279 0.000000 9 H 2.190924 3.727490 1.101526 0.000000 10 H 3.727465 4.894717 1.094218 1.780479 0.000000 11 C 2.259317 2.305605 2.652759 2.907893 3.578068 12 H 3.115607 2.538689 3.399579 3.861407 4.250823 13 H 2.482738 2.593907 3.399900 3.374404 4.289008 14 C 2.907868 3.578224 1.698763 2.259156 2.305390 15 H 3.374191 4.288993 2.256222 2.482537 2.593863 16 H 3.861535 4.251199 2.260969 3.115508 2.538443 11 12 13 14 15 11 C 0.000000 12 H 1.096655 0.000000 13 H 1.095840 1.782705 0.000000 14 C 1.529774 2.199198 2.201681 0.000000 15 H 2.201650 2.973270 2.383648 1.095858 0.000000 16 H 2.199189 2.375373 2.973172 1.096670 1.782679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911338 4.3465104 2.6439361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036345065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.217688384158E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002417695 -0.001590219 -0.003165343 2 1 0.001986326 0.001117745 0.003629777 3 6 -0.002416257 0.001590048 -0.003167185 4 1 0.001983751 -0.001121219 0.003628535 5 6 -0.045006581 -0.014158481 -0.020299873 6 1 0.000972043 0.001155899 -0.000630312 7 1 -0.002042387 -0.000776805 -0.001441654 8 6 -0.044933576 0.014206913 -0.020273101 9 1 0.000970413 -0.001157498 -0.000629767 10 1 -0.002038314 0.000778583 -0.001440050 11 6 0.046337513 0.010967121 0.021859666 12 1 0.000084953 -0.001636071 0.000670330 13 1 0.000074751 -0.001547703 -0.000621475 14 6 0.046280925 -0.011014450 0.021834040 15 1 0.000076921 0.001547357 -0.000622293 16 1 0.000087214 0.001638779 0.000668706 ------------------------------------------------------------------- Cartesian Forces: Max 0.046337513 RMS 0.015041380 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 = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508842 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87370 # 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 1.242857 0.670059 -0.304181 2 1 0 1.913327 1.268692 -0.907938 3 6 0 1.241713 -0.672022 -0.304203 4 1 0 1.911179 -1.271777 -0.907958 5 6 0 0.147428 1.351641 0.445905 6 1 0 0.159532 1.100640 1.520673 7 1 0 0.172815 2.443917 0.358340 8 6 0 0.145132 -1.351812 0.445868 9 1 0 0.157769 -1.100880 1.520660 10 1 0 0.168817 -2.444141 0.358309 11 6 0 -1.284111 0.769651 -0.163199 12 1 0 -1.390155 1.181227 -1.176282 13 1 0 -2.085744 1.186678 0.459906 14 6 0 -1.285370 -0.767672 -0.163023 15 1 0 -2.087628 -1.183201 0.460307 16 1 0 -1.392364 -1.179296 -1.176000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.342081 2.140545 0.000000 4 H 2.140543 2.540470 1.082779 0.000000 5 C 1.492363 2.226694 2.419779 3.438907 0.000000 6 H 2.165430 3.000364 2.764709 3.820324 1.103755 7 H 2.174971 2.452345 3.360146 4.293228 1.096075 8 C 2.419821 3.438945 1.492384 2.226696 2.703454 9 H 2.764722 3.820333 2.165405 3.000307 2.677697 10 H 3.360163 4.293230 2.174956 2.452284 3.796852 11 C 2.532857 3.320736 2.911716 3.864191 1.661031 12 H 2.820391 3.315517 3.334934 4.121655 2.241582 13 H 3.454028 4.227327 3.887236 4.887786 2.239300 14 C 2.911860 3.864368 2.532830 3.320689 2.629675 15 H 3.887306 4.887895 3.454025 4.227346 3.379513 16 H 3.335352 4.122147 2.820589 3.315690 3.377451 6 7 8 9 10 6 H 0.000000 7 H 1.776397 0.000000 8 C 2.677673 3.796839 0.000000 9 H 2.201521 3.730522 1.103769 0.000000 10 H 3.730502 4.888059 1.096088 1.776382 0.000000 11 C 2.242562 2.279869 2.629506 2.900566 3.565309 12 H 3.111525 2.528305 3.377094 3.857146 4.234225 13 H 2.484732 2.586900 3.379488 3.375125 4.275069 14 C 2.900545 3.565449 1.660814 2.242424 2.279692 15 H 3.374913 4.275042 2.239164 2.484539 2.586874 16 H 3.857270 4.234579 2.241453 3.111436 2.528087 11 12 13 14 15 11 C 0.000000 12 H 1.098625 0.000000 13 H 1.097628 1.777916 0.000000 14 C 1.537323 2.199064 2.201846 0.000000 15 H 2.201824 2.958955 2.369881 1.097644 0.000000 16 H 2.199062 2.360524 2.958851 1.098638 1.777894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178977 4.4041273 2.6635955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059949866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.142776356664E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-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 -0.002806616 -0.001056377 -0.002372224 2 1 0.001783079 0.000982211 0.003467593 3 6 -0.002803791 0.001056477 -0.002373931 4 1 0.001781107 -0.000985200 0.003466290 5 6 -0.036946699 -0.011213002 -0.017935699 6 1 0.000635466 0.001085777 -0.000687653 7 1 -0.001896364 -0.000603869 -0.001448431 8 6 -0.036877100 0.011247261 -0.017908933 9 1 0.000634274 -0.001086865 -0.000686823 10 1 -0.001892621 0.000605354 -0.001446860 11 6 0.038663457 0.007737161 0.018713601 12 1 0.000268881 -0.001497452 0.000641308 13 1 0.000286274 -0.001369956 -0.000377843 14 6 0.038612004 -0.007771272 0.018688693 15 1 0.000287813 0.001369750 -0.000378692 16 1 0.000270837 0.001500003 0.000639604 ------------------------------------------------------------------- Cartesian Forces: Max 0.038663457 RMS 0.012510443 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 = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001813372 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.13495 # 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 1.241419 0.669618 -0.305137 2 1 0 1.923471 1.274166 -0.888419 3 6 0 1.240276 -0.671582 -0.305159 4 1 0 1.921314 -1.277268 -0.888446 5 6 0 0.131317 1.346946 0.437709 6 1 0 0.162500 1.106889 1.516907 7 1 0 0.162278 2.440959 0.349788 8 6 0 0.129053 -1.347104 0.437685 9 1 0 0.160730 -1.107134 1.516900 10 1 0 0.158301 -2.441175 0.349766 11 6 0 -1.267093 0.772688 -0.154820 12 1 0 -1.388332 1.173017 -1.172916 13 1 0 -2.083876 1.179363 0.458529 14 6 0 -1.268376 -0.770723 -0.154655 15 1 0 -2.085753 -1.175885 0.458924 16 1 0 -1.390531 -1.171071 -1.172643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.341201 2.143101 0.000000 4 H 2.143099 2.551435 1.082077 0.000000 5 C 1.497638 2.230634 2.419938 3.442278 0.000000 6 H 2.162202 2.985732 2.764867 3.816197 1.106015 7 H 2.175113 2.448747 3.358414 4.295654 1.097976 8 C 2.419982 3.442317 1.497653 2.230628 2.694051 9 H 2.764879 3.816203 2.162181 2.985681 2.681050 10 H 3.358434 4.295659 2.175099 2.448686 3.789238 11 C 2.515125 3.312001 2.897485 3.860889 1.623703 12 H 2.814612 3.325539 3.326429 4.127781 2.221192 13 H 3.449726 4.228722 3.880619 4.887834 2.221620 14 C 2.897636 3.861071 2.515118 3.311972 2.606637 15 H 3.880689 4.887941 3.449727 4.228743 3.358650 16 H 3.326840 4.128266 2.814812 3.325712 3.354052 6 7 8 9 10 6 H 0.000000 7 H 1.772543 0.000000 8 C 2.681030 3.789228 0.000000 9 H 2.214024 3.735119 1.106026 0.000000 10 H 3.735103 4.882135 1.097987 1.772533 0.000000 11 C 2.224881 2.254076 2.606493 2.892587 3.551798 12 H 3.105575 2.516087 3.353730 3.851466 4.215806 13 H 2.484275 2.578499 3.358649 3.374385 4.259986 14 C 2.892568 3.551919 1.623542 2.224772 2.253942 15 H 3.374171 4.259943 2.221515 2.484094 2.578498 16 H 3.851582 4.216132 2.221099 3.105502 2.515904 11 12 13 14 15 11 C 0.000000 12 H 1.100673 0.000000 13 H 1.099416 1.773537 0.000000 14 C 1.543411 2.197583 2.200879 0.000000 15 H 2.200869 2.943916 2.355249 1.099428 0.000000 16 H 2.197589 2.344089 2.943805 1.100682 1.773519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457196 4.4638354 2.6831931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5263145749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.825538684163E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002830159 -0.000633864 -0.001531828 2 1 0.001534522 0.000783858 0.003166048 3 6 -0.002825610 0.000633609 -0.001533251 4 1 0.001533323 -0.000786283 0.003164752 5 6 -0.027169634 -0.007416910 -0.014605646 6 1 0.000383616 0.001041311 -0.000656122 7 1 -0.001634279 -0.000379233 -0.001420013 8 6 -0.027110742 0.007436858 -0.014581685 9 1 0.000382801 -0.001042064 -0.000655153 10 1 -0.001631184 0.000380397 -0.001418586 11 6 0.028991848 0.004362794 0.014645291 12 1 0.000326969 -0.001293915 0.000545707 13 1 0.000383755 -0.001128548 -0.000143358 14 6 0.028951382 -0.004383059 0.014623954 15 1 0.000384737 0.001128655 -0.000144213 16 1 0.000328655 0.001296393 0.000544102 ------------------------------------------------------------------- Cartesian Forces: Max 0.028991848 RMS 0.009378879 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 = 0.000008672 at pt 19 Maximum DWI gradient std dev = 0.002625492 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.39614 # 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 1.239533 0.669258 -0.305842 2 1 0 1.935694 1.280013 -0.864309 3 6 0 1.238394 -0.671222 -0.305865 4 1 0 1.933529 -1.283133 -0.864347 5 6 0 0.115982 1.343287 0.428792 6 1 0 0.164992 1.115532 1.512254 7 1 0 0.150188 2.438870 0.338069 8 6 0 0.113754 -1.343436 0.428783 9 1 0 0.163217 -1.115783 1.512254 10 1 0 0.146232 -2.439078 0.338058 11 6 0 -1.250553 0.774633 -0.146156 12 1 0 -1.385907 1.163518 -1.169211 13 1 0 -2.080946 1.171405 0.458483 14 6 0 -1.251858 -0.772677 -0.146004 15 1 0 -2.082816 -1.167925 0.458871 16 1 0 -1.388093 -1.161551 -1.168951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 C 1.340480 2.146020 0.000000 4 H 2.146017 2.563146 1.081457 0.000000 5 C 1.502121 2.233263 2.420285 3.445833 0.000000 6 H 2.158534 2.968247 2.765906 3.811764 1.108225 7 H 2.175505 2.444729 3.357308 4.298769 1.099865 8 C 2.420328 3.445872 1.502130 2.233249 2.686724 9 H 2.765917 3.811766 2.158517 2.968205 2.687591 10 H 3.357330 4.298778 2.175493 2.444671 3.783575 11 C 2.497424 3.305045 2.882856 3.858572 1.587876 12 H 2.807602 3.337599 3.316413 4.134936 2.200364 13 H 3.444114 4.230245 3.872663 4.887805 2.203842 14 C 2.883011 3.858755 2.497440 3.305038 2.584315 15 H 3.872728 4.887906 3.444121 4.230273 3.337934 16 H 3.316811 4.135408 2.807806 3.337775 3.330051 6 7 8 9 10 6 H 0.000000 7 H 1.769224 0.000000 8 C 2.687574 3.783569 0.000000 9 H 2.231315 3.743586 1.108233 0.000000 10 H 3.743573 4.877950 1.099872 1.769219 0.000000 11 C 2.206876 2.228505 2.584203 2.884916 3.537430 12 H 3.098039 2.501600 3.329773 3.845159 4.194998 13 H 2.481490 2.568837 3.337966 3.373118 4.243868 14 C 2.884895 3.537527 1.587779 2.206802 2.228422 15 H 3.372896 4.243803 2.203776 2.481330 2.568868 16 H 3.845262 4.195289 2.200314 3.097986 2.501461 11 12 13 14 15 11 C 0.000000 12 H 1.102812 0.000000 13 H 1.101167 1.769895 0.000000 14 C 1.547311 2.194032 2.198237 0.000000 15 H 2.198238 2.927791 2.339330 1.101174 0.000000 16 H 2.194046 2.325070 2.927673 1.102816 1.769883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737459 4.5252032 2.7018824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8573360119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.399965044735E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002312863 -0.000275598 -0.000580177 2 1 0.001213153 0.000487337 0.002651029 3 6 -0.002306765 0.000274164 -0.000581091 4 1 0.001212904 -0.000489135 0.002649894 5 6 -0.015887540 -0.002835303 -0.010335762 6 1 0.000228587 0.001028989 -0.000538352 7 1 -0.001222318 -0.000110833 -0.001343990 8 6 -0.015849092 0.002842575 -0.010318681 9 1 0.000227951 -0.001029587 -0.000537486 10 1 -0.001220315 0.000111680 -0.001342885 11 6 0.017383760 0.001121525 0.009683991 12 1 0.000231852 -0.000991888 0.000393323 13 1 0.000352441 -0.000801168 0.000069429 14 6 0.017361832 -0.001128641 0.009670020 15 1 0.000353056 0.000801637 0.000068639 16 1 0.000233356 0.000994245 0.000392099 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383760 RMS 0.005716926 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 = 0.000008735 at pt 19 Maximum DWI gradient std dev = 0.005013935 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26091 NET REACTION COORDINATE UP TO THIS POINT = 3.65705 # 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 1.237280 0.668985 -0.305661 2 1 0 1.953040 1.285588 -0.831414 3 6 0 1.236151 -0.670952 -0.305685 4 1 0 1.950876 -1.288733 -0.831465 5 6 0 0.102890 1.342856 0.418368 6 1 0 0.167952 1.131628 1.506282 7 1 0 0.136012 2.439413 0.318096 8 6 0 0.100695 -1.343001 0.418375 9 1 0 0.166166 -1.131889 1.506290 10 1 0 0.132075 -2.439612 0.318097 11 6 0 -1.236178 0.774620 -0.137098 12 1 0 -1.384536 1.152059 -1.164981 13 1 0 -2.077082 1.162837 0.461407 14 6 0 -1.237498 -0.772665 -0.136958 15 1 0 -2.078944 -1.159348 0.461785 16 1 0 -1.386701 -1.150059 -1.164735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081169 0.000000 3 C 1.339938 2.149039 0.000000 4 H 2.149034 2.574322 1.081171 0.000000 5 C 1.505045 2.233448 2.421560 3.449985 0.000000 6 H 2.154214 2.945346 2.770120 3.808152 1.110138 7 H 2.176300 2.440139 3.357645 4.302824 1.101630 8 C 2.421599 3.450020 1.505049 2.233431 2.685858 9 H 2.770126 3.808145 2.154201 2.945316 2.704060 10 H 3.357667 4.302837 2.176292 2.440092 3.783909 11 C 2.481445 3.303675 2.868886 3.859648 1.557093 12 H 2.801020 3.356859 3.306018 4.146525 2.180787 13 H 3.437627 4.234186 3.863771 4.889392 2.187816 14 C 2.869032 3.859819 2.481481 3.303694 2.565240 15 H 3.863821 4.889475 3.437643 4.234227 3.320137 16 H 3.306388 4.146968 2.801224 3.357039 3.307525 6 7 8 9 10 6 H 0.000000 7 H 1.767232 0.000000 8 C 2.704044 3.783908 0.000000 9 H 2.263517 3.763896 1.110141 0.000000 10 H 3.763885 4.879027 1.101633 1.767231 0.000000 11 C 2.190829 2.204913 2.565170 2.881331 3.522869 12 H 3.089705 2.483719 3.307303 3.841456 4.171299 13 H 2.476472 2.558899 3.320209 3.374864 4.228304 14 C 2.881294 3.522932 1.557060 2.190794 2.204884 15 H 3.374624 4.228209 2.187793 2.476341 2.558970 16 H 3.841532 4.171541 2.180782 3.089676 2.483629 11 12 13 14 15 11 C 0.000000 12 H 1.104995 0.000000 13 H 1.102742 1.767731 0.000000 14 C 1.547286 2.187011 2.192969 0.000000 15 H 2.192976 2.910528 2.322186 1.102745 0.000000 16 H 2.187026 2.302120 2.910405 1.104995 1.767726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973082 4.5841204 2.7155360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1559629665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.165316292939E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000908432 0.000044176 0.000584371 2 1 0.000730711 0.000037273 0.001785920 3 6 -0.000902299 -0.000047734 0.000584285 4 1 0.000731504 -0.000038389 0.001785289 5 6 -0.004779254 0.001782261 -0.005697177 6 1 0.000158837 0.001035794 -0.000374942 7 1 -0.000623778 0.000132385 -0.001187300 8 6 -0.004768993 -0.001782754 -0.005690866 9 1 0.000158001 -0.001036351 -0.000374487 10 1 -0.000623354 -0.000131859 -0.001186802 11 6 0.005264043 -0.000923075 0.004424568 12 1 -0.000045540 -0.000539618 0.000228691 13 1 0.000193821 -0.000368228 0.000235047 14 6 0.005264521 0.000925865 0.004420744 15 1 0.000194375 0.000368753 0.000234479 16 1 -0.000044161 0.000541502 0.000228179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697177 RMS 0.002189326 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014475937 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.91495 # 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 1.237024 0.668850 -0.301908 2 1 0 1.975814 1.285853 -0.794845 3 6 0 1.235909 -0.670830 -0.301930 4 1 0 1.973672 -1.289036 -0.794901 5 6 0 0.097360 1.350933 0.406001 6 1 0 0.172138 1.165306 1.498672 7 1 0 0.124946 2.446421 0.281306 8 6 0 0.095171 -1.351081 0.406016 9 1 0 0.170318 -1.165584 1.498686 10 1 0 0.121002 -2.446612 0.281312 11 6 0 -1.231404 0.772882 -0.129133 12 1 0 -1.392025 1.142562 -1.159479 13 1 0 -2.073647 1.157249 0.471433 14 6 0 -1.232713 -0.770914 -0.128996 15 1 0 -2.075491 -1.153751 0.471798 16 1 0 -1.394152 -1.140513 -1.159242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 C 1.339680 2.149193 0.000000 4 H 2.149189 2.574890 1.081431 0.000000 5 C 1.505060 2.230439 2.425898 3.454294 0.000000 6 H 2.150008 2.920274 2.783015 3.811797 1.110846 7 H 2.176376 2.435309 3.360306 4.304608 1.102908 8 C 2.425923 3.454317 1.505062 2.230429 2.702014 9 H 2.783011 3.811777 2.149996 2.920251 2.744474 10 H 3.360321 4.304618 2.176371 2.435283 3.799665 11 C 2.476653 3.315503 2.863878 3.868755 1.544709 12 H 2.805661 3.390550 3.306027 4.168154 2.170810 13 H 3.434695 4.244777 3.859160 4.895784 2.180611 14 C 2.863987 3.868888 2.476694 3.315536 2.560772 15 H 3.859177 4.895827 3.434710 4.244826 3.316482 16 H 3.306343 4.168538 2.805852 3.390729 3.298772 6 7 8 9 10 6 H 0.000000 7 H 1.767898 0.000000 8 C 2.744453 3.799666 0.000000 9 H 2.330891 3.811910 1.110848 0.000000 10 H 3.811894 4.893035 1.102909 1.767899 0.000000 11 C 2.184874 2.192915 2.560743 2.893488 3.516050 12 H 3.084298 2.465180 3.298603 3.851532 4.152987 13 H 2.469582 2.555763 3.316590 3.389127 4.223795 14 C 2.893417 3.516082 1.544703 2.184859 2.192911 15 H 3.388854 4.223677 2.180606 2.469473 2.555847 16 H 3.851568 4.153184 2.170819 3.084279 2.465113 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.103535 1.767681 0.000000 14 C 1.543797 2.179144 2.187578 0.000000 15 H 2.187582 2.898490 2.311001 1.103536 0.000000 16 H 2.179150 2.283076 2.898366 1.106378 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963177 4.6134673 2.7083237 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162685585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.586120099825E-03 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618000 0.000144739 0.001530262 2 1 0.000259200 -0.000240145 0.000835474 3 6 0.000621556 -0.000149133 0.001530981 4 1 0.000260122 0.000239652 0.000835580 5 6 -0.000437739 0.003136476 -0.003415351 6 1 0.000069330 0.000932254 -0.000336980 7 1 -0.000154663 0.000055231 -0.000940018 8 6 -0.000440061 -0.003137338 -0.003414528 9 1 0.000068151 -0.000932646 -0.000336933 10 1 -0.000154928 -0.000055000 -0.000940046 11 6 -0.000131225 -0.000304226 0.001843686 12 1 -0.000302186 -0.000149135 0.000177993 13 1 0.000075722 -0.000070307 0.000304381 14 6 -0.000126175 0.000308962 0.001843527 15 1 0.000076168 0.000070359 0.000304105 16 1 -0.000301272 0.000150257 0.000177868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415351 RMS 0.001135093 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029669602 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25032 NET REACTION COORDINATE UP TO THIS POINT = 4.16526 # 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 1.239827 0.668727 -0.295304 2 1 0 1.993358 1.281891 -0.770756 3 6 0 1.238722 -0.670720 -0.295323 4 1 0 1.991241 -1.285108 -0.770802 5 6 0 0.096146 1.361733 0.393562 6 1 0 0.174314 1.203673 1.490307 7 1 0 0.120583 2.454396 0.240634 8 6 0 0.093947 -1.361882 0.393579 9 1 0 0.172442 -1.203965 1.490323 10 1 0 0.116618 -2.454583 0.240636 11 6 0 -1.233217 0.772388 -0.122995 12 1 0 -1.407798 1.138645 -1.152741 13 1 0 -2.070635 1.155096 0.486020 14 6 0 -1.234512 -0.770405 -0.122860 15 1 0 -2.072463 -1.151600 0.486373 16 1 0 -1.409894 -1.136550 -1.152508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.339447 2.146672 0.000000 4 H 2.146670 2.567000 1.081590 0.000000 5 C 1.504260 2.227425 2.431236 3.457296 0.000000 6 H 2.147066 2.903006 2.799069 3.822024 1.110830 7 H 2.174523 2.430012 3.362118 4.301889 1.103584 8 C 2.431249 3.457308 1.504261 2.227420 2.723616 9 H 2.799062 3.822001 2.147053 2.902982 2.791328 10 H 3.362126 4.301895 2.174520 2.429998 3.819433 11 C 2.481205 3.330161 2.867532 3.879442 1.543167 12 H 2.822399 3.425536 3.318590 4.192126 2.168563 13 H 3.436012 4.255773 3.859527 4.902350 2.178575 14 C 2.867610 3.879540 2.481244 3.330200 2.565804 15 H 3.859517 4.902362 3.436021 4.255820 3.320891 16 H 3.318861 4.192459 2.822575 3.425710 3.301500 6 7 8 9 10 6 H 0.000000 7 H 1.768864 0.000000 8 C 2.791298 3.819435 0.000000 9 H 2.407639 3.866267 1.110832 0.000000 10 H 3.866244 4.908980 1.103585 1.768864 0.000000 11 C 2.184008 2.189555 2.565799 2.912841 3.516763 12 H 3.081073 2.451254 3.301360 3.869208 4.144470 13 H 2.459827 2.559264 3.321015 3.406639 4.227774 14 C 2.912745 3.516782 1.543165 2.184000 2.189552 15 H 3.406347 4.227653 2.178569 2.459727 2.559341 16 H 3.869216 4.144647 2.168570 3.081053 2.451183 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103918 1.767813 0.000000 14 C 1.542793 2.176041 2.185724 0.000000 15 H 2.185725 2.893734 2.306697 1.103919 0.000000 16 H 2.176042 2.275196 2.893613 1.106796 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809447 4.6164718 2.6886712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092366928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.139354905855E-03 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000769404 0.000062049 0.001576756 2 1 0.000216996 -0.000129614 0.000456663 3 6 0.000771265 -0.000064956 0.001577772 4 1 0.000217432 0.000129248 0.000456939 5 6 -0.000190885 0.002407085 -0.002748929 6 1 0.000014335 0.000741369 -0.000326673 7 1 -0.000065587 -0.000061759 -0.000736442 8 6 -0.000193676 -0.002407353 -0.002748510 9 1 0.000013191 -0.000741580 -0.000326723 10 1 -0.000065614 0.000061932 -0.000736506 11 6 -0.000516408 0.000003534 0.001321907 12 1 -0.000315678 -0.000064366 0.000180652 13 1 0.000087119 -0.000042661 0.000275697 14 6 -0.000514071 -0.000000608 0.001321402 15 1 0.000087347 0.000042516 0.000275485 16 1 -0.000315170 0.000065164 0.000180509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748929 RMS 0.000917108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025178918 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26059 NET REACTION COORDINATE UP TO THIS POINT = 4.42586 # 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 1.243641 0.668569 -0.287862 2 1 0 2.009578 1.277987 -0.749232 3 6 0 1.242544 -0.670574 -0.287876 4 1 0 2.007481 -1.281234 -0.749265 5 6 0 0.095167 1.372001 0.380519 6 1 0 0.175378 1.242204 1.480844 7 1 0 0.117332 2.460904 0.199041 8 6 0 0.092955 -1.372150 0.380537 9 1 0 0.173444 -1.242506 1.480862 10 1 0 0.113350 -2.461085 0.199039 11 6 0 -1.235974 0.772199 -0.116963 12 1 0 -1.426453 1.136093 -1.144966 13 1 0 -2.066951 1.153049 0.502637 14 6 0 -1.237260 -0.770204 -0.116831 15 1 0 -2.068768 -1.149560 0.502977 16 1 0 -1.428525 -1.133953 -1.144739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.339144 2.144314 0.000000 4 H 2.144313 2.559222 1.082088 0.000000 5 C 1.503509 2.224892 2.436254 3.460204 0.000000 6 H 2.144427 2.887700 2.815304 3.833762 1.110854 7 H 2.172121 2.424687 3.362937 4.298318 1.104145 8 C 2.436262 3.460210 1.503510 2.224889 2.744152 9 H 2.815300 3.833744 2.144415 2.887674 2.837697 10 H 3.362940 4.298321 2.172118 2.424678 3.837423 11 C 2.487656 3.345025 2.872952 3.890551 1.542461 12 H 2.842992 3.461654 3.334995 4.218050 2.167506 13 H 3.437969 4.266249 3.860476 4.908563 2.176605 14 C 2.873011 3.890627 2.487692 3.345067 2.571334 15 H 3.860449 4.908555 3.437973 4.266292 3.325038 16 H 3.335236 4.218345 2.843158 3.461825 3.305730 6 7 8 9 10 6 H 0.000000 7 H 1.769638 0.000000 8 C 2.837661 3.837426 0.000000 9 H 2.484710 3.919369 1.110856 0.000000 10 H 3.919340 4.921990 1.104145 1.769638 0.000000 11 C 2.183072 2.187011 2.571340 2.932326 3.517763 12 H 3.077661 2.438185 3.305608 3.887464 4.137274 13 H 2.448035 2.563932 3.325167 3.422715 4.231767 14 C 2.932218 3.517776 1.542461 2.183067 2.187007 15 H 3.422418 4.231649 2.176598 2.447940 2.564003 16 H 3.887456 4.137440 2.167511 3.077640 2.438113 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104299 1.767802 0.000000 14 C 1.542404 2.174126 2.184269 0.000000 15 H 2.184268 2.890068 2.302609 1.104299 0.000000 16 H 2.174124 2.270047 2.889951 1.107018 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664533 4.6144283 2.6679119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855520305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.716494473892E-03 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-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 0.000644068 0.000059221 0.001279080 2 1 0.000155995 -0.000088380 0.000344416 3 6 0.000644883 -0.000060948 0.001279980 4 1 0.000156223 0.000088141 0.000344643 5 6 -0.000134682 0.001725633 -0.002147474 6 1 0.000000416 0.000566191 -0.000314861 7 1 -0.000045229 -0.000124092 -0.000555041 8 6 -0.000137161 -0.001725657 -0.002147192 9 1 -0.000000551 -0.000566288 -0.000314914 10 1 -0.000045081 0.000124241 -0.000555066 11 6 -0.000455280 0.000028133 0.001008573 12 1 -0.000255918 -0.000046058 0.000171317 13 1 0.000091024 -0.000038255 0.000213779 14 6 -0.000454217 -0.000026560 0.001007975 15 1 0.000091120 0.000038056 0.000213609 16 1 -0.000255609 0.000046621 0.000171175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147474 RMS 0.000705224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033023158 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.68710 # 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 1.247707 0.668403 -0.280239 2 1 0 2.025470 1.274420 -0.727343 3 6 0 1.246614 -0.670417 -0.280247 4 1 0 2.023388 -1.277695 -0.727363 5 6 0 0.094193 1.381598 0.367215 6 1 0 0.176182 1.280273 1.470465 7 1 0 0.114234 2.465973 0.157410 8 6 0 0.091965 -1.381746 0.367235 9 1 0 0.174183 -1.280580 1.470484 10 1 0 0.110240 -2.466149 0.157407 11 6 0 -1.238921 0.772005 -0.110903 12 1 0 -1.445860 1.133882 -1.136616 13 1 0 -2.062807 1.150999 0.519864 14 6 0 -1.240202 -0.770002 -0.110775 15 1 0 -2.064615 -1.147520 0.520189 16 1 0 -1.447914 -1.131701 -1.136394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.338821 2.142172 0.000000 4 H 2.142171 2.552115 1.082625 0.000000 5 C 1.502810 2.222471 2.440911 3.462908 0.000000 6 H 2.141848 2.872327 2.831256 3.845233 1.110923 7 H 2.169690 2.419796 3.363149 4.294501 1.104667 8 C 2.440917 3.462913 1.502810 2.222469 2.763345 9 H 2.831257 3.845222 2.141837 2.872298 2.882844 10 H 3.363150 4.294502 2.169687 2.419788 3.853496 11 C 2.494539 3.359862 2.878740 3.901788 1.541879 12 H 2.864499 3.498198 3.352355 4.244864 2.166710 13 H 3.439849 4.276069 3.861347 4.914378 2.174655 14 C 2.878788 3.901850 2.494573 3.359904 2.576522 15 H 3.861313 4.914359 3.439849 4.276108 3.328707 16 H 3.352573 4.245131 2.864656 3.498365 3.309925 6 7 8 9 10 6 H 0.000000 7 H 1.770264 0.000000 8 C 2.882803 3.853500 0.000000 9 H 2.560854 3.970443 1.110924 0.000000 10 H 3.970409 4.932123 1.104668 1.770264 0.000000 11 C 2.182104 2.184616 2.576533 2.951399 3.518220 12 H 3.073975 2.425461 3.309813 3.905271 4.129911 13 H 2.435862 2.569053 3.328834 3.438078 4.235241 14 C 2.951287 3.518232 1.541881 2.182100 2.184612 15 H 3.437786 4.235129 2.174648 2.435772 2.569122 16 H 3.905255 4.130072 2.166715 3.073952 2.425390 11 12 13 14 15 11 C 0.000000 12 H 1.107188 0.000000 13 H 1.104667 1.767722 0.000000 14 C 1.542008 2.172423 2.182803 0.000000 15 H 2.182802 2.886634 2.298520 1.104668 0.000000 16 H 2.172420 2.265584 2.886521 1.107187 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536961 4.6108748 2.6477445 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649942030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000072 0.000000 -0.000202 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.115181493700E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467972 0.000067677 0.000957900 2 1 0.000090629 -0.000069923 0.000268303 3 6 0.000468245 -0.000068716 0.000958506 4 1 0.000090756 0.000069799 0.000268454 5 6 -0.000090299 0.001208502 -0.001581574 6 1 -0.000005064 0.000417842 -0.000293802 7 1 -0.000031535 -0.000160702 -0.000394799 8 6 -0.000092208 -0.001208436 -0.001581370 9 1 -0.000005804 -0.000417870 -0.000293837 10 1 -0.000031291 0.000160806 -0.000394796 11 6 -0.000330497 0.000039430 0.000743853 12 1 -0.000185239 -0.000036191 0.000150453 13 1 0.000084686 -0.000031187 0.000149578 14 6 -0.000330028 -0.000038585 0.000743350 15 1 0.000084713 0.000030988 0.000149457 16 1 -0.000185037 0.000036567 0.000150326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581574 RMS 0.000516105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045045803 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.94839 # 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 1.251739 0.668234 -0.272522 2 1 0 2.040913 1.271068 -0.704967 3 6 0 1.250649 -0.670256 -0.272526 4 1 0 2.038841 -1.274369 -0.704977 5 6 0 0.093224 1.390771 0.353771 6 1 0 0.176891 1.318307 1.459266 7 1 0 0.111233 2.469843 0.115677 8 6 0 0.090981 -1.390919 0.353792 9 1 0 0.174826 -1.318618 1.459286 10 1 0 0.107231 -2.470014 0.115674 11 6 0 -1.241827 0.771810 -0.104802 12 1 0 -1.465352 1.131792 -1.127869 13 1 0 -2.058273 1.149000 0.537232 14 6 0 -1.243104 -0.769801 -0.104679 15 1 0 -2.060076 -1.145532 0.537543 16 1 0 -1.467390 -1.129571 -1.127653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.338491 2.140154 0.000000 4 H 2.140154 2.545438 1.083150 0.000000 5 C 1.502151 2.220078 2.445345 3.465451 0.000000 6 H 2.139388 2.856696 2.847181 3.856524 1.111022 7 H 2.167313 2.415406 3.362915 4.290487 1.105174 8 C 2.445351 3.465455 1.502151 2.220076 2.781691 9 H 2.847188 3.856519 2.139378 2.856667 2.927390 10 H 3.362915 4.290486 2.167310 2.415399 3.868146 11 C 2.501345 3.374290 2.884462 3.912779 1.541350 12 H 2.886016 3.534422 3.369815 4.271747 2.165984 13 H 3.441368 4.285007 3.861912 4.919568 2.172798 14 C 2.884503 3.912833 2.501377 3.374331 2.581476 15 H 3.861874 4.919542 3.441365 4.285041 3.332163 16 H 3.370017 4.271993 2.886165 3.534583 3.313949 6 7 8 9 10 6 H 0.000000 7 H 1.770756 0.000000 8 C 2.927347 3.868151 0.000000 9 H 2.636926 4.020170 1.111023 0.000000 10 H 4.020133 4.939859 1.105175 1.770756 0.000000 11 C 2.181221 2.182361 2.581488 2.970381 3.518237 12 H 3.070018 2.412967 3.313844 3.922761 4.122186 13 H 2.423792 2.574703 3.332286 3.453411 4.238441 14 C 2.970270 3.518250 1.541352 2.181217 2.182358 15 H 3.453128 4.238336 2.172792 2.423706 2.574771 16 H 3.922743 4.122342 2.165988 3.069994 2.412899 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105018 1.767600 0.000000 14 C 1.541612 2.170798 2.181363 0.000000 15 H 2.181362 2.883313 2.294533 1.105019 0.000000 16 H 2.170795 2.261363 2.883204 1.107345 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416654 4.6071071 2.6283680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489182476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.146086035673E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290063 0.000077017 0.000665613 2 1 0.000031593 -0.000056927 0.000196864 3 6 0.000290090 -0.000077620 0.000665945 4 1 0.000031671 0.000056897 0.000196946 5 6 -0.000049126 0.000807618 -0.001061500 6 1 -0.000009216 0.000290283 -0.000272612 7 1 -0.000019899 -0.000186874 -0.000252935 8 6 -0.000050428 -0.000807556 -0.001061365 9 1 -0.000009733 -0.000290273 -0.000272626 10 1 -0.000019598 0.000186930 -0.000252921 11 6 -0.000199773 0.000050703 0.000507313 12 1 -0.000118003 -0.000028617 0.000126593 13 1 0.000074911 -0.000024425 0.000090645 14 6 -0.000199585 -0.000050254 0.000506974 15 1 0.000074907 0.000024251 0.000090578 16 1 -0.000117874 0.000028845 0.000126488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061500 RMS 0.000351215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066052753 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.20968 # 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 1.255583 0.668066 -0.264716 2 1 0 2.055699 1.267845 -0.682336 3 6 0 1.254495 -0.670095 -0.264717 4 1 0 2.053635 -1.271173 -0.682339 5 6 0 0.092274 1.399697 0.340249 6 1 0 0.177521 1.356641 1.447271 7 1 0 0.108343 2.472645 0.073740 8 6 0 0.090016 -1.399843 0.340272 9 1 0 0.175390 -1.356953 1.447292 10 1 0 0.104334 -2.472810 0.073738 11 6 0 -1.244560 0.771627 -0.098673 12 1 0 -1.484631 1.129751 -1.118810 13 1 0 -2.053358 1.147044 0.554550 14 6 0 -1.245834 -0.769613 -0.098554 15 1 0 -2.055156 -1.143589 0.554848 16 1 0 -1.486655 -1.127493 -1.118599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.338162 2.138211 0.000000 4 H 2.138210 2.539019 1.083664 0.000000 5 C 1.501518 2.217680 2.449649 3.467877 0.000000 6 H 2.137113 2.840891 2.863291 3.867874 1.111134 7 H 2.164998 2.411512 3.362296 4.286256 1.105669 8 C 2.449654 3.467881 1.501518 2.217677 2.799540 9 H 2.863301 3.867873 2.137104 2.840861 2.971796 10 H 3.362296 4.286254 2.164995 2.411506 3.881686 11 C 2.507790 3.388008 2.889880 3.923237 1.540859 12 H 2.907130 3.569806 3.386995 4.298171 2.165261 13 H 3.442341 4.292881 3.862006 4.923927 2.171058 14 C 2.889917 3.923284 2.507820 3.388047 2.586307 15 H 3.861965 4.923897 3.442335 4.292910 3.335537 16 H 3.387184 4.298400 2.907272 3.569961 3.317822 6 7 8 9 10 6 H 0.000000 7 H 1.771112 0.000000 8 C 2.971751 3.881693 0.000000 9 H 2.713595 4.069025 1.111135 0.000000 10 H 4.068986 4.945457 1.105670 1.771112 0.000000 11 C 2.180481 2.180260 2.586319 2.989501 3.517899 12 H 3.065779 2.400647 3.317722 3.940082 4.114053 13 H 2.411992 2.580959 3.335656 3.469050 4.241481 14 C 2.989393 3.517914 1.540861 2.180478 2.180257 15 H 3.468777 4.241384 2.171053 2.411911 2.581026 16 H 3.940062 4.114205 2.165265 3.065753 2.400582 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105347 1.767451 0.000000 14 C 1.541241 2.169224 2.179957 0.000000 15 H 2.179956 2.880053 2.290633 1.105348 0.000000 16 H 2.169220 2.257245 2.879947 1.107504 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296418 4.6038732 2.6098410 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374933463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.165875699872E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134894 0.000085489 0.000405377 2 1 -0.000016826 -0.000045863 0.000130858 3 6 0.000134811 -0.000085772 0.000405518 4 1 -0.000016770 0.000045909 0.000130898 5 6 -0.000013301 0.000482136 -0.000596689 6 1 -0.000012792 0.000177087 -0.000252891 7 1 -0.000010079 -0.000206377 -0.000126756 8 6 -0.000014063 -0.000482120 -0.000596623 9 1 -0.000013106 -0.000177062 -0.000252891 10 1 -0.000009740 0.000206397 -0.000126747 11 6 -0.000086548 0.000060681 0.000298193 12 1 -0.000058689 -0.000022233 0.000102829 13 1 0.000063679 -0.000018505 0.000039079 14 6 -0.000086521 -0.000060473 0.000298036 15 1 0.000063665 0.000018367 0.000039058 16 1 -0.000058614 0.000022339 0.000102752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596689 RMS 0.000211418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109241259 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.47099 # 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 1.259192 0.667901 -0.256821 2 1 0 2.069768 1.264723 -0.659551 3 6 0 1.258105 -0.669936 -0.256820 4 1 0 2.067711 -1.268073 -0.659550 5 6 0 0.091347 1.408427 0.326675 6 1 0 0.178066 1.395345 1.434454 7 1 0 0.105573 2.474397 0.031593 8 6 0 0.089074 -1.408571 0.326698 9 1 0 0.175869 -1.395659 1.434475 10 1 0 0.101561 -2.474557 0.031591 11 6 0 -1.247079 0.771462 -0.092521 12 1 0 -1.503602 1.127743 -1.109469 13 1 0 -2.048065 1.145125 0.571763 14 6 0 -1.248351 -0.769443 -0.092403 15 1 0 -2.049857 -1.141680 0.572054 16 1 0 -1.505616 -1.125450 -1.109260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.337837 2.136327 0.000000 4 H 2.136326 2.532797 1.084169 0.000000 5 C 1.500902 2.215275 2.453850 3.470203 0.000000 6 H 2.135046 2.824970 2.879631 3.879357 1.111246 7 H 2.162741 2.408122 3.361301 4.281793 1.106150 8 C 2.453856 3.470207 1.500902 2.215272 2.816999 9 H 2.879644 3.879359 2.135037 2.824939 3.016167 10 H 3.361299 4.281791 2.162737 2.408117 3.894193 11 C 2.513784 3.400927 2.894921 3.933073 1.540400 12 H 2.927711 3.604187 3.403775 4.323961 2.164522 13 H 3.442708 4.299649 3.861574 4.927400 2.169442 14 C 2.894955 3.933116 2.513813 3.400964 2.591049 15 H 3.861531 4.927366 3.442700 4.299673 3.338864 16 H 3.403957 4.324180 2.927849 3.604338 3.321555 6 7 8 9 10 6 H 0.000000 7 H 1.771335 0.000000 8 C 3.016122 3.894201 0.000000 9 H 2.791005 4.117081 1.111247 0.000000 10 H 4.117040 4.948956 1.106151 1.771335 0.000000 11 C 2.179890 2.178316 2.591061 3.008806 3.517225 12 H 3.061236 2.388503 3.321458 3.957251 4.105500 13 H 2.400522 2.587838 3.338979 3.485074 4.244381 14 C 3.008699 3.517241 1.540402 2.179887 2.178314 15 H 3.484806 4.244290 2.169437 2.400444 2.587906 16 H 3.957231 4.105651 2.164526 3.061208 2.388441 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540906 2.167692 2.178584 0.000000 15 H 2.178583 2.876838 2.286806 1.105656 0.000000 16 H 2.167689 2.253193 2.876734 1.107666 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174155 4.6014099 2.5921704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307856272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.175970634567E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-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 0.000011145 0.000092973 0.000175382 2 1 -0.000055172 -0.000036370 0.000072154 3 6 0.000011001 -0.000093013 0.000175397 4 1 -0.000055129 0.000036474 0.000072170 5 6 0.000016648 0.000211131 -0.000189819 6 1 -0.000015798 0.000075163 -0.000233795 7 1 -0.000001973 -0.000219688 -0.000015007 8 6 0.000016333 -0.000211177 -0.000189818 9 1 -0.000015933 -0.000075136 -0.000233810 10 1 -0.000001611 0.000219703 -0.000015004 11 6 0.000001588 0.000068616 0.000115582 12 1 -0.000008335 -0.000016716 0.000080555 13 1 0.000052018 -0.000013457 -0.000005060 14 6 0.000001500 -0.000068593 0.000115601 15 1 0.000052019 0.000013362 -0.000005053 16 1 -0.000008302 0.000016728 0.000080528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233810 RMS 0.000105450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228243909 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73231 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232653 0.710436 -0.278497 2 1 0 1.815707 1.218755 -1.046444 3 6 0 1.231462 -0.712378 -0.278510 4 1 0 1.813746 -1.221674 -1.046389 5 6 0 0.371483 1.414888 0.518515 6 1 0 0.024883 1.036376 1.475479 7 1 0 0.246456 2.483685 0.408474 8 6 0 0.368999 -1.415380 0.518405 9 1 0 0.023181 -1.036433 1.475474 10 1 0 0.242440 -2.484027 0.408471 11 6 0 -1.498763 0.684723 -0.256363 12 1 0 -1.308225 1.246661 -1.163152 13 1 0 -1.999367 1.251360 0.519190 14 6 0 -1.499802 -0.682440 -0.256127 15 1 0 -2.001322 -1.247961 0.519672 16 1 0 -1.310689 -1.244931 -1.162884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089992 0.000000 3 C 1.422814 2.158782 0.000000 4 H 2.158790 2.440430 1.089988 0.000000 5 C 1.368610 2.138538 2.429006 3.388289 0.000000 6 H 2.154386 3.098453 2.755078 3.828660 1.085903 7 H 2.142178 2.485836 3.414235 4.278166 1.081697 8 C 2.429000 3.388272 1.368623 2.138550 2.830269 9 H 2.755138 3.828720 2.154394 3.098423 2.654442 10 H 3.414240 4.278147 2.142159 2.485790 3.902601 11 C 2.731627 3.448931 3.067003 3.902717 2.152068 12 H 2.743395 3.126236 3.327226 3.981584 2.382797 13 H 3.372664 4.123962 3.864046 4.806950 2.376484 14 C 3.067070 3.902787 2.731519 3.448896 2.915573 15 H 3.864063 4.806986 3.372659 4.124073 3.566646 16 H 3.327791 3.982168 2.743767 3.126692 3.568115 6 7 8 9 10 6 H 0.000000 7 H 1.811711 0.000000 8 C 2.654339 3.902538 0.000000 9 H 2.072810 3.685047 1.085896 0.000000 10 H 3.684980 4.967713 1.081716 1.811656 0.000000 11 C 2.333331 2.593079 2.915344 2.877142 3.676244 12 H 2.963743 2.533233 3.567517 3.734636 4.335043 13 H 2.249066 2.564099 3.566604 3.199872 4.357876 14 C 2.877057 3.676338 2.151631 2.333073 2.592839 15 H 3.199573 4.357757 2.376226 2.248758 2.564116 16 H 3.734846 4.335487 2.382674 2.963716 2.533126 11 12 13 14 15 11 C 0.000000 12 H 1.083672 0.000000 13 H 1.083127 1.818783 0.000000 14 C 1.367164 2.140287 2.142491 0.000000 15 H 2.142443 3.087947 2.499322 1.083143 0.000000 16 H 2.140261 2.491593 3.087899 1.083683 1.818785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834174 3.8274380 2.4373116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9252350581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000877 -0.000002 -0.002919 Rot= 0.999999 0.000003 0.001450 -0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111880502581 A.U. after 17 cycles NFock= 16 Conv=0.94D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.93D-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=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.000161364 0.002548174 0.000633268 2 1 -0.000232974 -0.000163914 -0.000291432 3 6 -0.000165300 -0.002540383 0.000631468 4 1 -0.000235536 0.000164714 -0.000294069 5 6 0.010080634 0.003771439 0.003803555 6 1 -0.000490711 -0.000058524 -0.000619986 7 1 0.000429178 0.000217226 0.000285271 8 6 0.010101540 -0.003809116 0.003818392 9 1 -0.000494640 0.000068854 -0.000615825 10 1 0.000419064 -0.000212767 0.000277212 11 6 -0.010418153 -0.002400759 -0.004152077 12 1 0.000352276 0.000022933 0.000283062 13 1 0.000452784 0.000017243 0.000059330 14 6 -0.010455687 0.002420337 -0.004163302 15 1 0.000447753 -0.000019792 0.000055796 16 1 0.000371135 -0.000025665 0.000289337 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455687 RMS 0.003361352 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 = 0.000025083 at pt 18 Maximum DWI gradient std dev = 0.033868614 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.26112 # 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 1.232078 0.715066 -0.277114 2 1 0 1.811922 1.216161 -1.052443 3 6 0 1.230875 -0.717003 -0.277130 4 1 0 1.809916 -1.219061 -1.052435 5 6 0 0.388633 1.420933 0.524232 6 1 0 0.014717 1.034437 1.467249 7 1 0 0.255953 2.488455 0.414239 8 6 0 0.386181 -1.421469 0.524150 9 1 0 0.013010 -1.034407 1.467240 10 1 0 0.251799 -2.488784 0.414155 11 6 0 -1.516051 0.679708 -0.263232 12 1 0 -1.301651 1.248724 -1.160012 13 1 0 -1.992811 1.253399 0.521804 14 6 0 -1.517137 -0.677392 -0.263015 15 1 0 -1.994853 -1.250029 0.522221 16 1 0 -1.303890 -1.247025 -1.159691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 C 1.432070 2.162371 0.000000 4 H 2.162376 2.435223 1.090159 0.000000 5 C 1.360809 2.133913 2.433583 3.387550 0.000000 6 H 2.150992 3.100293 2.754894 3.827505 1.085575 7 H 2.139087 2.488157 3.421027 4.279206 1.081344 8 C 2.433587 3.387547 1.360820 2.133919 2.842403 9 H 2.754914 3.827525 2.150992 3.100279 2.656888 10 H 3.421031 4.279195 2.139082 2.488133 3.913659 11 C 2.748391 3.462086 3.081655 3.910271 2.190282 12 H 2.735705 3.115601 3.325245 3.972831 2.392361 13 H 3.365706 4.117722 3.861727 4.801252 2.387331 14 C 3.081773 3.910419 2.748334 3.462062 2.941885 15 H 3.861815 4.801375 3.365769 4.117859 3.579812 16 H 3.325639 3.973295 2.735849 3.115777 3.580256 6 7 8 9 10 6 H 0.000000 7 H 1.811406 0.000000 8 C 2.656858 3.913636 0.000000 9 H 2.068845 3.684887 1.085583 0.000000 10 H 3.684874 4.977240 1.081350 1.811413 0.000000 11 C 2.337445 2.621169 2.941667 2.875892 3.691001 12 H 2.946395 2.537977 3.579820 3.720682 4.342830 13 H 2.229794 2.567853 3.579739 3.186099 4.365066 14 C 2.875891 3.691220 2.189954 2.337219 2.620846 15 H 3.185943 4.365094 2.387199 2.229589 2.567808 16 H 3.720834 4.343291 2.392089 2.946217 2.537543 11 12 13 14 15 11 C 0.000000 12 H 1.083494 0.000000 13 H 1.082915 1.818304 0.000000 14 C 1.357101 2.135641 2.137794 0.000000 15 H 2.137773 3.090988 2.503430 1.082922 0.000000 16 H 2.135639 2.495751 3.090981 1.083506 1.818315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607163 3.7812884 2.4149447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7311743748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000352 0.000001 -0.000118 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.109548110966 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-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=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000037553 0.003471385 0.000853175 2 1 -0.000277247 -0.000218581 -0.000430348 3 6 -0.000043521 -0.003471675 0.000851476 4 1 -0.000278262 0.000219559 -0.000431598 5 6 0.015313922 0.005868346 0.005785918 6 1 -0.000632710 -0.000050445 -0.000720493 7 1 0.000834897 0.000402238 0.000506234 8 6 0.015323229 -0.005897851 0.005796862 9 1 -0.000631980 0.000051839 -0.000720897 10 1 0.000832430 -0.000403053 0.000505626 11 6 -0.016007970 -0.003368162 -0.006358226 12 1 0.000378230 0.000085446 0.000284400 13 1 0.000434892 0.000087715 0.000080524 14 6 -0.016021551 0.003396607 -0.006368521 15 1 0.000432112 -0.000088926 0.000079077 16 1 0.000381081 -0.000084442 0.000286791 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021551 RMS 0.005110351 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 = 0.000017215 at pt 45 Maximum DWI gradient std dev = 0.020839713 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.52225 # 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 1.232059 0.718848 -0.276148 2 1 0 1.808901 1.213591 -1.058040 3 6 0 1.230850 -0.720786 -0.276166 4 1 0 1.806887 -1.216481 -1.058047 5 6 0 0.405591 1.427399 0.530464 6 1 0 0.006875 1.033803 1.459989 7 1 0 0.268248 2.494072 0.421327 8 6 0 0.403146 -1.427967 0.530392 9 1 0 0.005174 -1.033756 1.459982 10 1 0 0.264072 -2.494419 0.421239 11 6 0 -1.533762 0.675893 -0.270249 12 1 0 -1.297645 1.250511 -1.157758 13 1 0 -1.988971 1.255202 0.523167 14 6 0 -1.534860 -0.673545 -0.270039 15 1 0 -1.991039 -1.251840 0.523568 16 1 0 -1.299860 -1.248813 -1.157431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090355 0.000000 3 C 1.439635 2.165013 0.000000 4 H 2.165016 2.430073 1.090353 0.000000 5 C 1.354886 2.130338 2.438525 3.387787 0.000000 6 H 2.148126 3.101628 2.755165 3.826791 1.085315 7 H 2.137012 2.490336 3.427595 4.280673 1.081002 8 C 2.438528 3.387786 1.354893 2.130341 2.855367 9 H 2.755180 3.826805 2.148126 3.101617 2.661132 10 H 3.427599 4.280666 2.137009 2.490319 3.925890 11 C 2.766161 3.476081 3.097391 3.919394 2.228675 12 H 2.731172 3.108366 3.325132 3.966625 2.404661 13 H 3.361786 4.114095 3.861438 4.797707 2.400756 14 C 3.097521 3.919563 2.766120 3.476062 2.969869 15 H 3.861543 4.797852 3.361869 4.114243 3.594747 16 H 3.325502 3.967078 2.731288 3.108505 3.594394 6 7 8 9 10 6 H 0.000000 7 H 1.810945 0.000000 8 C 2.661107 3.925874 0.000000 9 H 2.067560 3.686948 1.085321 0.000000 10 H 3.686936 4.988492 1.081006 1.810953 0.000000 11 C 2.344224 2.651658 2.969657 2.878354 3.709614 12 H 2.932803 2.547935 3.593993 3.710495 4.353928 13 H 2.215864 2.576859 3.594672 3.177037 4.375642 14 C 2.878365 3.709850 2.228387 2.344020 2.651339 15 H 3.176902 4.375693 2.400664 2.215693 2.576819 16 H 3.710631 4.354380 2.404386 2.932612 2.547472 11 12 13 14 15 11 C 0.000000 12 H 1.083333 0.000000 13 H 1.082738 1.817543 0.000000 14 C 1.349439 2.132208 2.134352 0.000000 15 H 2.134338 3.093446 2.507043 1.082744 0.000000 16 H 2.132205 2.499325 3.093441 1.083338 1.817552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353539 3.7316697 2.3907708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976785743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.106585629150 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-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 0.000419363 0.003232022 0.000644009 2 1 -0.000230252 -0.000234147 -0.000448263 3 6 0.000414350 -0.003232972 0.000642146 4 1 -0.000230830 0.000234891 -0.000449369 5 6 0.017283265 0.006984447 0.006925234 6 1 -0.000504606 0.000056539 -0.000663847 7 1 0.001227073 0.000537952 0.000698127 8 6 0.017289070 -0.007017139 0.006934579 9 1 -0.000504368 -0.000055321 -0.000663764 10 1 0.001225409 -0.000539851 0.000697967 11 6 -0.018572186 -0.002828999 -0.007352119 12 1 0.000178612 0.000094592 0.000199703 13 1 0.000205509 0.000098833 -0.000001863 14 6 -0.018584277 0.002862824 -0.007359544 15 1 0.000203516 -0.000099294 -0.000003096 16 1 0.000180352 -0.000094377 0.000200100 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584277 RMS 0.005836892 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 = 0.000010757 at pt 45 Maximum DWI gradient std dev = 0.011164751 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.78340 # 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 1.232524 0.721843 -0.275533 2 1 0 1.806789 1.211105 -1.063048 3 6 0 1.231311 -0.723781 -0.275553 4 1 0 1.804770 -1.213988 -1.063066 5 6 0 0.422286 1.434124 0.537062 6 1 0 0.001740 1.034687 1.454072 7 1 0 0.283756 2.500510 0.429817 8 6 0 0.419845 -1.434723 0.536997 9 1 0 0.000041 -1.034629 1.454066 10 1 0 0.279564 -2.500881 0.429729 11 6 0 -1.551748 0.673173 -0.277350 12 1 0 -1.296682 1.252012 -1.156608 13 1 0 -1.988299 1.256732 0.523134 14 6 0 -1.552855 -0.670792 -0.277147 15 1 0 -1.990387 -1.253370 0.523522 16 1 0 -1.298883 -1.250311 -1.156280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090568 0.000000 3 C 1.445625 2.166820 0.000000 4 H 2.166822 2.425093 1.090566 0.000000 5 C 1.350607 2.127660 2.443649 3.388830 0.000000 6 H 2.145748 3.102454 2.756023 3.826675 1.085042 7 H 2.135728 2.492156 3.433870 4.282485 1.080680 8 C 2.443651 3.388829 1.350612 2.127662 2.868848 9 H 2.756033 3.826685 2.145748 3.102446 2.667195 10 H 3.433872 4.282480 2.135727 2.492145 3.939055 11 C 2.784698 3.490912 3.113985 3.930005 2.266963 12 H 2.730248 3.105150 3.327276 3.963446 2.420027 13 H 3.361201 4.113484 3.863447 4.796650 2.417143 14 C 3.114125 3.930190 2.784671 3.490899 2.999132 15 H 3.863562 4.796811 3.361298 4.113640 3.611620 16 H 3.327631 3.963894 2.730347 3.105264 3.610543 6 7 8 9 10 6 H 0.000000 7 H 1.810322 0.000000 8 C 2.667176 3.939044 0.000000 9 H 2.069317 3.691447 1.085047 0.000000 10 H 3.691437 5.001392 1.080684 1.810330 0.000000 11 C 2.354111 2.684831 2.998927 2.884863 3.732061 12 H 2.923830 2.563839 3.610168 3.704840 4.368664 13 H 2.208212 2.591896 3.611548 3.173399 4.389940 14 C 2.884882 3.732304 2.266709 2.353925 2.684522 15 H 3.173279 4.390002 2.417083 2.208068 2.591864 16 H 3.704966 4.369108 2.419756 2.923633 2.563366 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.082540 1.816560 0.000000 14 C 1.343965 2.129849 2.131997 0.000000 15 H 2.131987 3.095320 2.510103 1.082544 0.000000 16 H 2.129847 2.502324 3.095317 1.083152 1.816569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080032 3.6791770 2.3651253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2274919175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.103403574110 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-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=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-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=6.42D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806906 0.002654747 0.000421711 2 1 -0.000155659 -0.000227460 -0.000408063 3 6 0.000803185 -0.002656351 0.000420025 4 1 -0.000156011 0.000228023 -0.000408953 5 6 0.017517608 0.007269976 0.007296373 6 1 -0.000293901 0.000180987 -0.000528547 7 1 0.001538955 0.000614359 0.000828462 8 6 0.017520685 -0.007302568 0.007304323 9 1 -0.000293807 -0.000180289 -0.000528453 10 1 0.001537770 -0.000616921 0.000828587 11 6 -0.019252731 -0.002072558 -0.007592402 12 1 -0.000077418 0.000087641 0.000088262 13 1 -0.000077131 0.000093579 -0.000105149 14 6 -0.019263117 0.002107329 -0.007598546 15 1 -0.000078711 -0.000093462 -0.000106073 16 1 -0.000076621 -0.000087033 0.000088444 ------------------------------------------------------------------- Cartesian Forces: Max 0.019263117 RMS 0.005979934 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 = 0.000006171 at pt 34 Maximum DWI gradient std dev = 0.007660032 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.04458 # 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 1.233340 0.724203 -0.275137 2 1 0 1.805505 1.208715 -1.067428 3 6 0 1.232124 -0.726143 -0.275158 4 1 0 1.803482 -1.211593 -1.067455 5 6 0 0.438707 1.440887 0.543824 6 1 0 -0.000880 1.037002 1.449554 7 1 0 0.302261 2.507541 0.439464 8 6 0 0.436268 -1.441516 0.543766 9 1 0 -0.002579 -1.036937 1.449550 10 1 0 0.298058 -2.507943 0.439378 11 6 0 -1.569850 0.671242 -0.284467 12 1 0 -1.298587 1.253266 -1.156519 13 1 0 -1.990623 1.258029 0.521814 14 6 0 -1.570966 -0.668829 -0.284269 15 1 0 -1.992727 -1.254663 0.522193 16 1 0 -1.300783 -1.251557 -1.156190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090801 0.000000 3 C 1.450346 2.167978 0.000000 4 H 2.167980 2.420308 1.090801 0.000000 5 C 1.347507 2.125599 2.448726 3.390351 0.000000 6 H 2.143759 3.102855 2.757465 3.827171 1.084761 7 H 2.134914 2.493474 3.439773 4.284440 1.080398 8 C 2.448728 3.390351 1.347510 2.125600 2.882404 9 H 2.757473 3.827178 2.143759 3.102849 2.674824 10 H 3.439775 4.284437 2.134913 2.493466 3.952714 11 C 2.803706 3.506412 3.131106 3.941764 2.304933 12 H 2.732654 3.105690 3.331569 3.963117 2.438146 13 H 3.363635 4.115665 3.867583 4.797920 2.436301 14 C 3.131255 3.941962 2.803691 3.506405 3.029096 15 H 3.867707 4.798092 3.363743 4.115828 3.630197 16 H 3.331915 3.963563 2.732744 3.105790 3.628377 6 7 8 9 10 6 H 0.000000 7 H 1.809603 0.000000 8 C 2.674809 3.952706 0.000000 9 H 2.073940 3.698179 1.084765 0.000000 10 H 3.698169 5.015486 1.080401 1.809610 0.000000 11 C 2.366912 2.720454 3.028898 2.895000 3.757691 12 H 2.919320 2.585166 3.628021 3.703547 4.386668 13 H 2.206497 2.612542 3.630127 3.174883 4.407652 14 C 2.895025 3.757938 2.304707 2.366742 2.720157 15 H 3.174773 4.407720 2.436267 2.206374 2.612521 16 H 3.703667 4.387104 2.437884 2.919122 2.584692 11 12 13 14 15 11 C 0.000000 12 H 1.082964 0.000000 13 H 1.082339 1.815416 0.000000 14 C 1.340071 2.128252 2.130414 0.000000 15 H 2.130407 3.096710 2.512693 1.082342 0.000000 16 H 2.128251 2.504824 3.096708 1.082967 1.815424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798521 3.6248975 2.3386033 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306299412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100223604071 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 0.001062996 0.002057919 0.000274921 2 1 -0.000082976 -0.000211310 -0.000345851 3 6 0.001060410 -0.002059908 0.000273510 4 1 -0.000083187 0.000211704 -0.000346564 5 6 0.016867799 0.007027239 0.007167709 6 1 -0.000087893 0.000288895 -0.000378123 7 1 0.001751110 0.000637520 0.000896155 8 6 0.016869065 -0.007058237 0.007174360 9 1 -0.000087948 -0.000288633 -0.000377999 10 1 0.001750204 -0.000640511 0.000896399 11 6 -0.018865385 -0.001431717 -0.007403530 12 1 -0.000308941 0.000074791 -0.000014375 13 1 -0.000330549 0.000082227 -0.000196550 14 6 -0.018874243 0.001465547 -0.007408486 15 1 -0.000331846 -0.000081637 -0.000197264 16 1 -0.000308616 -0.000073888 -0.000014313 ------------------------------------------------------------------- Cartesian Forces: Max 0.018874243 RMS 0.005805764 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= -0.0001537155 Current lowest Hessian eigenvalue = 0.0000210591 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005493565 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.30578 # 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 1.234414 0.726062 -0.274861 2 1 0 1.804936 1.206416 -1.071202 3 6 0 1.233195 -0.728004 -0.274883 4 1 0 1.802912 -1.209291 -1.071238 5 6 0 0.454865 1.447533 0.550613 6 1 0 -0.001311 1.040581 1.446365 7 1 0 0.323404 2.514934 0.449981 8 6 0 0.452427 -1.448192 0.550561 9 1 0 -0.003010 -1.040514 1.446362 10 1 0 0.319191 -2.515372 0.449898 11 6 0 -1.587976 0.669860 -0.291554 12 1 0 -1.303024 1.254311 -1.157378 13 1 0 -1.995620 1.259135 0.519381 14 6 0 -1.589100 -0.667414 -0.291360 15 1 0 -1.997738 -1.255760 0.519753 16 1 0 -1.305217 -1.252591 -1.157049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091053 0.000000 3 C 1.454067 2.168639 0.000000 4 H 2.168640 2.415708 1.091052 0.000000 5 C 1.345222 2.123938 2.453610 3.392100 0.000000 6 H 2.142091 3.102930 2.759455 3.828245 1.084471 7 H 2.134337 2.494224 3.445257 4.286362 1.080163 8 C 2.453611 3.392100 1.345224 2.123938 2.895726 9 H 2.759459 3.828250 2.142091 3.102926 2.683727 10 H 3.445258 4.286361 2.134337 2.494219 3.966505 11 C 2.822998 3.522442 3.148540 3.954394 2.342481 12 H 2.737969 3.109523 3.337780 3.965298 2.458605 13 H 3.368694 4.120311 3.873606 4.801254 2.457915 14 C 3.148694 3.954601 2.822993 3.522439 3.059364 15 H 3.873737 4.801436 3.368814 4.120479 3.650207 16 H 3.338121 3.965746 2.738055 3.109614 3.647557 6 7 8 9 10 6 H 0.000000 7 H 1.808850 0.000000 8 C 2.683716 3.966501 0.000000 9 H 2.081095 3.706822 1.084474 0.000000 10 H 3.706813 5.030307 1.080165 1.808856 0.000000 11 C 2.382288 2.758178 3.059173 2.908237 3.785859 12 H 2.918838 2.611138 3.647216 3.706173 4.407428 13 H 2.210052 2.638127 3.650140 3.180907 4.428327 14 C 2.908265 3.786105 2.342280 2.382134 2.757895 15 H 3.180804 4.428397 2.457903 2.209949 2.638117 16 H 3.706288 4.407856 2.458354 2.918642 2.610670 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.082144 1.814176 0.000000 14 C 1.337274 2.127171 2.129355 0.000000 15 H 2.129351 3.097718 2.514896 1.082146 0.000000 16 H 2.127170 2.506903 3.097717 1.082793 1.814183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517680 3.5696557 2.3116427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156634085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.971633042966E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208957 0.001550063 0.000204141 2 1 -0.000023692 -0.000192047 -0.000281529 3 6 0.001207250 -0.001552254 0.000203036 4 1 -0.000023812 0.000192298 -0.000282092 5 6 0.015792448 0.006491511 0.006752131 6 1 0.000077745 0.000366581 -0.000242822 7 1 0.001864188 0.000619517 0.000909945 8 6 0.015792525 -0.006520200 0.006757597 9 1 0.000077571 -0.000366657 -0.000242672 10 1 0.001863479 -0.000622738 0.000910225 11 6 -0.017906457 -0.000970072 -0.006984158 12 1 -0.000483695 0.000061204 -0.000094858 13 1 -0.000524008 0.000069824 -0.000262723 14 6 -0.017913786 0.001001952 -0.006988086 15 1 -0.000525090 -0.000068889 -0.000263285 16 1 -0.000483622 -0.000060092 -0.000094849 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913786 RMS 0.005467385 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004119512 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56701 # 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 1.235689 0.727531 -0.274633 2 1 0 1.804963 1.204198 -1.074437 3 6 0 1.234469 -0.729475 -0.274657 4 1 0 1.802938 -1.207070 -1.074479 5 6 0 0.470786 1.453967 0.557345 6 1 0 0.000083 1.045216 1.444360 7 1 0 0.346742 2.522471 0.461085 8 6 0 0.468348 -1.454655 0.557299 9 1 0 -0.001619 -1.045151 1.444360 10 1 0 0.342521 -2.522949 0.461006 11 6 0 -1.606083 0.668852 -0.298585 12 1 0 -1.309585 1.255184 -1.159048 13 1 0 -2.002914 1.260085 0.516035 14 6 0 -1.607214 -0.666374 -0.298395 15 1 0 -2.005045 -1.256696 0.516399 16 1 0 -1.311779 -1.253450 -1.158719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091316 0.000000 3 C 1.457006 2.168917 0.000000 4 H 2.168918 2.411269 1.091316 0.000000 5 C 1.343493 2.122528 2.458222 3.393906 0.000000 6 H 2.140697 3.102774 2.761929 3.829834 1.084175 7 H 2.133851 2.494410 3.450294 4.288116 1.079978 8 C 2.458223 3.393907 1.343495 2.122528 2.908623 9 H 2.761932 3.829836 2.140697 3.102771 2.693613 10 H 3.450295 4.288117 2.133851 2.494407 3.980150 11 C 2.842479 3.538895 3.166169 3.967684 2.379581 12 H 2.745730 3.116115 3.345629 3.969591 2.480976 13 H 3.375992 4.127063 3.881261 4.806360 2.481630 14 C 3.166328 3.967900 2.842483 3.538897 3.089696 15 H 3.881398 4.806550 3.376120 4.127237 3.671391 16 H 3.345966 3.970040 2.745814 3.116201 3.667768 6 7 8 9 10 6 H 0.000000 7 H 1.808117 0.000000 8 C 2.693604 3.980148 0.000000 9 H 2.090367 3.717003 1.084177 0.000000 10 H 3.716995 5.045422 1.079980 1.808122 0.000000 11 C 2.399849 2.797593 3.089511 2.924032 3.815970 12 H 2.921823 2.640884 3.667440 3.712148 4.430386 13 H 2.218097 2.667868 3.671328 3.190780 4.451453 14 C 2.924062 3.816214 2.379402 2.399708 2.797324 15 H 3.190682 4.451524 2.481639 2.218012 2.667870 16 H 3.712259 4.430806 2.480736 2.921631 2.640424 11 12 13 14 15 11 C 0.000000 12 H 1.082632 0.000000 13 H 1.081959 1.812906 0.000000 14 C 1.335227 2.126427 2.128643 0.000000 15 H 2.128640 3.098440 2.516782 1.081961 0.000000 16 H 2.126427 2.508635 3.098439 1.082635 1.812912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243296 3.5140262 2.2845391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2892522725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.942847834157E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.001284502 0.001148675 0.000184569 2 1 0.000019814 -0.000172507 -0.000224322 3 6 0.001283419 -0.001150951 0.000183763 4 1 0.000019762 0.000172643 -0.000224762 5 6 0.014532625 0.005822333 0.006196379 6 1 0.000196763 0.000412454 -0.000133577 7 1 0.001890421 0.000573243 0.000882725 8 6 0.014531942 -0.005848442 0.006200806 9 1 0.000196508 -0.000412776 -0.000133416 10 1 0.001889869 -0.000576528 0.000883001 11 6 -0.016667045 -0.000655484 -0.006452262 12 1 -0.000597730 0.000048752 -0.000150954 13 1 -0.000654616 0.000058057 -0.000302607 14 6 -0.016672933 0.000684955 -0.006455324 15 1 -0.000655522 -0.000056902 -0.000303046 16 1 -0.000597779 -0.000047521 -0.000150973 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672933 RMS 0.005052030 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252862 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82826 # 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 1.237144 0.728693 -0.274407 2 1 0 1.805474 1.202047 -1.077216 3 6 0 1.235923 -0.730640 -0.274431 4 1 0 1.803448 -1.204918 -1.077263 5 6 0 0.486500 1.460136 0.563977 6 1 0 0.002976 1.050694 1.443378 7 1 0 0.371813 2.529967 0.472522 8 6 0 0.484060 -1.460852 0.563935 9 1 0 0.001270 -1.050634 1.443379 10 1 0 0.367585 -2.530488 0.472447 11 6 0 -1.624165 0.668102 -0.305549 12 1 0 -1.317884 1.255914 -1.161386 13 1 0 -2.012153 1.260902 0.511959 14 6 0 -1.625302 -0.665592 -0.305362 15 1 0 -2.014295 -1.257497 0.512319 16 1 0 -1.320078 -1.254164 -1.161058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 C 1.459334 2.168900 0.000000 4 H 2.168901 2.406966 1.091587 0.000000 5 C 1.342148 2.121277 2.462531 3.395664 0.000000 6 H 2.139542 3.102466 2.764811 3.831856 1.083874 7 H 2.133375 2.494082 3.454878 4.289613 1.079841 8 C 2.462531 3.395665 1.342149 2.121277 2.920988 9 H 2.764811 3.831856 2.139541 3.102464 2.704212 10 H 3.454879 4.289615 2.133376 2.494081 3.993444 11 C 2.862120 3.555698 3.183952 3.981492 2.416257 12 H 2.755515 3.124956 3.354850 3.975611 2.504872 13 H 3.385196 4.135603 3.890327 4.812973 2.507123 14 C 3.184115 3.981715 2.862131 3.555703 3.119964 15 H 3.890469 4.813171 3.385332 4.135782 3.693531 16 H 3.355184 3.976063 2.755599 3.125038 3.688752 6 7 8 9 10 6 H 0.000000 7 H 1.807443 0.000000 8 C 2.704205 3.993444 0.000000 9 H 2.101329 3.728347 1.083876 0.000000 10 H 3.728340 5.060458 1.079842 1.807447 0.000000 11 C 2.419237 2.838286 3.119785 2.941912 3.847509 12 H 2.927726 2.673564 3.688435 3.720906 4.455004 13 H 2.229904 2.700996 3.693471 3.203844 4.476534 14 C 2.941941 3.847749 2.416097 2.419109 2.838031 15 H 3.203748 4.476604 2.507149 2.229836 2.701009 16 H 3.721012 4.455416 2.504643 2.927538 2.673116 11 12 13 14 15 11 C 0.000000 12 H 1.082493 0.000000 13 H 1.081789 1.811662 0.000000 14 C 1.333695 2.125905 2.128156 0.000000 15 H 2.128154 3.098954 2.518401 1.081790 0.000000 16 H 2.125905 2.510080 3.098954 1.082494 1.811667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978890 3.4583707 2.2574722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9561475354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.916192815842E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321186 0.000842588 0.000193635 2 1 0.000049044 -0.000153748 -0.000177247 3 6 0.001320535 -0.000844892 0.000193090 4 1 0.000049037 0.000153796 -0.000177583 5 6 0.013216526 0.005115334 0.005589242 6 1 0.000275532 0.000430361 -0.000050885 7 1 0.001846644 0.000510041 0.000827342 8 6 0.013215400 -0.005138855 0.005592779 9 1 0.000275220 -0.000430844 -0.000050720 10 1 0.001846222 -0.000513236 0.000827592 11 6 -0.015314060 -0.000444136 -0.005876316 12 1 -0.000659581 0.000037998 -0.000185448 13 1 -0.000731305 0.000047341 -0.000320502 14 6 -0.015318667 0.000471035 -0.005878657 15 1 -0.000732057 -0.000046062 -0.000320845 16 1 -0.000659677 -0.000036722 -0.000185475 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318667 RMS 0.004609031 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727442 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08953 # 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 1.238778 0.729616 -0.274152 2 1 0 1.806369 1.199954 -1.079627 3 6 0 1.237557 -0.731565 -0.274177 4 1 0 1.804344 -1.202825 -1.079678 5 6 0 0.502036 1.466009 0.570489 6 1 0 0.007115 1.056813 1.443268 7 1 0 0.398164 2.537269 0.484080 8 6 0 0.499595 -1.466753 0.570451 9 1 0 0.005404 -1.056760 1.443272 10 1 0 0.393930 -2.537835 0.484008 11 6 0 -1.642238 0.667532 -0.312443 12 1 0 -1.327586 1.256526 -1.164268 13 1 0 -2.023043 1.261604 0.507311 14 6 0 -1.643379 -0.664991 -0.312258 15 1 0 -2.025195 -1.258180 0.507665 16 1 0 -1.329781 -1.254757 -1.163940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091864 0.000000 3 C 1.461181 2.168655 0.000000 4 H 2.168655 2.402781 1.091864 0.000000 5 C 1.341075 2.120129 2.466532 3.397313 0.000000 6 H 2.138594 3.102064 2.768013 3.834221 1.083574 7 H 2.132876 2.493317 3.459019 4.290803 1.079747 8 C 2.466532 3.397313 1.341075 2.120130 2.932763 9 H 2.768013 3.834221 2.138593 3.102063 2.715283 10 H 3.459019 4.290805 2.132877 2.493317 4.006237 11 C 2.881940 3.572805 3.201898 3.995724 2.452559 12 H 2.766978 3.135608 3.365222 3.983032 2.529976 13 H 3.396053 4.145669 3.900636 4.820875 2.534127 14 C 3.202064 3.995952 2.881957 3.572813 3.150113 15 H 3.900781 4.821080 3.396197 4.145852 3.716457 16 H 3.365555 3.983486 2.767062 3.135688 3.710306 6 7 8 9 10 6 H 0.000000 7 H 1.806851 0.000000 8 C 2.715277 4.006238 0.000000 9 H 2.113574 3.740502 1.083575 0.000000 10 H 3.740495 5.075106 1.079748 1.806854 0.000000 11 C 2.440169 2.879863 3.149940 2.961493 3.880038 12 H 2.936078 2.708426 3.709998 3.731945 4.480804 13 H 2.244882 2.736806 3.716399 3.219540 4.503115 14 C 2.961521 3.880274 2.452415 2.440053 2.879621 15 H 3.219446 4.503184 2.534169 2.244831 2.736831 16 H 3.732048 4.481209 2.529757 2.935894 2.707989 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081633 1.810487 0.000000 14 C 1.332523 2.125528 2.127817 0.000000 15 H 2.127816 3.099317 2.519785 1.081634 0.000000 16 H 2.125528 2.511284 3.099317 1.082372 1.810491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726500 3.4028977 2.2305420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6195802559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.891800316294E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001339133 0.000614028 0.000216008 2 1 0.000066764 -0.000136046 -0.000140232 3 6 0.001338780 -0.000616330 0.000215672 4 1 0.000066787 0.000136034 -0.000140482 5 6 0.011912598 0.004422762 0.004980247 6 1 0.000323867 0.000425867 0.000009254 7 1 0.001750238 0.000438904 0.000754640 8 6 0.011911251 -0.004443777 0.004983045 9 1 0.000323524 -0.000426446 0.000009415 10 1 0.001749926 -0.000441928 0.000754853 11 6 -0.013941830 -0.000301668 -0.005295434 12 1 -0.000681310 0.000029028 -0.000202751 13 1 -0.000766171 0.000037779 -0.000322002 14 6 -0.013945354 0.000326000 -0.005297189 15 1 -0.000766788 -0.000036446 -0.000322270 16 1 -0.000681415 -0.000027760 -0.000202776 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945354 RMS 0.004165885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442479 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35080 # 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 1.240610 0.730349 -0.273846 2 1 0 1.807568 1.197916 -1.081752 3 6 0 1.239388 -0.732301 -0.273871 4 1 0 1.805543 -1.200788 -1.081807 5 6 0 0.517422 1.471571 0.576873 6 1 0 0.012328 1.063382 1.443910 7 1 0 0.425364 2.544253 0.495584 8 6 0 0.514979 -1.472342 0.576838 9 1 0 0.010612 -1.063338 1.443917 10 1 0 0.421125 -2.544866 0.495515 11 6 0 -1.660329 0.667090 -0.319268 12 1 0 -1.338424 1.257037 -1.167583 13 1 0 -2.035359 1.262201 0.502210 14 6 0 -1.661474 -0.664518 -0.319086 15 1 0 -2.037520 -1.258756 0.502560 16 1 0 -1.340622 -1.255249 -1.167255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092141 0.000000 3 C 1.462650 2.168234 0.000000 4 H 2.168234 2.398705 1.092141 0.000000 5 C 1.340199 2.119057 2.470234 3.398820 0.000000 6 H 2.137820 3.101606 2.771448 3.836839 1.083278 7 H 2.132346 2.492208 3.462731 4.291665 1.079690 8 C 2.470233 3.398821 1.340200 2.119057 2.943914 9 H 2.771447 3.836838 2.137819 3.101605 2.726607 10 H 3.462731 4.291668 2.132347 2.492209 4.018415 11 C 2.901984 3.590191 3.220049 4.010325 2.488545 12 H 2.779853 3.147718 3.376581 3.991590 2.556035 13 H 3.408387 4.157061 3.912072 4.829902 2.562440 14 C 3.220216 4.010558 2.902006 3.590200 3.180127 15 H 3.912222 4.830112 3.408537 4.157249 3.740045 16 H 3.376912 3.992045 2.779939 3.147796 3.732272 6 7 8 9 10 6 H 0.000000 7 H 1.806351 0.000000 8 C 2.726603 4.018416 0.000000 9 H 2.126720 3.753141 1.083280 0.000000 10 H 3.753135 5.089122 1.079690 1.806353 0.000000 11 C 2.462443 2.921958 3.179959 2.982490 3.913181 12 H 2.946512 2.744813 3.731972 3.744859 4.507369 13 H 2.262598 2.774682 3.739989 3.237428 4.530797 14 C 2.982516 3.913412 2.488415 2.462338 2.921729 15 H 3.237335 4.530864 2.562496 2.262561 2.774719 16 H 3.744957 4.507766 2.555826 2.946334 2.744389 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081495 1.809407 0.000000 14 C 1.331609 2.125249 2.127572 0.000000 15 H 2.127571 3.099569 2.520958 1.081495 0.000000 16 H 2.125249 2.512287 3.099569 1.082267 1.809410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487296 3.3477120 2.2037973 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2816799893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.869692332977E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349663 0.000445760 0.000242260 2 1 0.000075796 -0.000119379 -0.000111909 3 6 0.001349503 -0.000448053 0.000242086 4 1 0.000075842 0.000119326 -0.000112092 5 6 0.010657052 0.003770350 0.004395449 6 1 0.000350823 0.000404582 0.000051904 7 1 0.001617074 0.000366527 0.000672964 8 6 0.010655649 -0.003789007 0.004397646 9 1 0.000350472 -0.000405215 0.000052052 10 1 0.001616855 -0.000369311 0.000673140 11 6 -0.012602926 -0.000204703 -0.004731547 12 1 -0.000674363 0.000021743 -0.000207197 13 1 -0.000770461 0.000029432 -0.000312250 14 6 -0.012605566 0.000226569 -0.004732835 15 1 -0.000770959 -0.000028099 -0.000312453 16 1 -0.000674454 -0.000020523 -0.000207217 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605566 RMS 0.003737625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326784 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61208 # 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 1.242670 0.730932 -0.273475 2 1 0 1.809004 1.195934 -1.083667 3 6 0 1.241447 -0.732888 -0.273501 4 1 0 1.806980 -1.198807 -1.083726 5 6 0 0.532676 1.476807 0.583129 6 1 0 0.018517 1.070222 1.445220 7 1 0 0.453006 2.550823 0.506888 8 6 0 0.530231 -1.477604 0.583098 9 1 0 0.016795 -1.070189 1.445229 10 1 0 0.448762 -2.551484 0.506822 11 6 0 -1.678473 0.666744 -0.326028 12 1 0 -1.350194 1.257465 -1.171241 13 1 0 -2.048933 1.262702 0.496747 14 6 0 -1.679621 -0.664140 -0.325848 15 1 0 -2.051102 -1.259233 0.497094 16 1 0 -1.352393 -1.255655 -1.170914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092416 0.000000 3 C 1.463821 2.167682 0.000000 4 H 2.167682 2.394743 1.092416 0.000000 5 C 1.339474 2.118045 2.473646 3.400172 0.000000 6 H 2.137190 3.101116 2.775025 3.839617 1.082992 7 H 2.131793 2.490848 3.466036 4.292206 1.079663 8 C 2.473645 3.400173 1.339475 2.118045 2.954413 9 H 2.775023 3.839616 2.137189 3.101116 2.737981 10 H 3.466036 4.292209 2.131794 2.490850 4.029887 11 C 2.922320 3.607846 3.238466 4.025266 2.524272 12 H 2.793951 3.161010 3.388812 4.001085 2.582852 13 H 3.422085 4.169634 3.924572 4.839937 2.591912 14 C 3.238634 4.025503 2.922346 3.607858 3.210008 15 H 3.924725 4.840152 3.422241 4.169825 3.764203 16 H 3.389140 4.001541 2.794037 3.161087 3.754531 6 7 8 9 10 6 H 0.000000 7 H 1.805943 0.000000 8 C 2.737978 4.029889 0.000000 9 H 2.140412 3.765966 1.082993 0.000000 10 H 3.765960 5.102309 1.079663 1.805945 0.000000 11 C 2.485938 2.964238 3.209846 3.004700 3.946613 12 H 2.958767 2.782162 3.754238 3.759328 4.534338 13 H 2.282761 2.814082 3.764150 3.257182 4.559232 14 C 3.004724 3.946839 2.524154 2.485843 2.964021 15 H 3.257088 4.559296 2.591980 2.282738 2.814129 16 H 3.759422 4.534728 2.582651 2.958593 2.781748 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081372 1.808438 0.000000 14 C 1.330884 2.125036 2.127387 0.000000 15 H 2.127386 3.099739 2.521936 1.081373 0.000000 16 H 2.125036 2.513121 3.099739 1.082176 1.808441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262003 3.2928533 2.1772573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9438296087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.849820951879E-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=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-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 0.001358023 0.000323193 0.000266844 2 1 0.000078697 -0.000103629 -0.000090616 3 6 0.001357989 -0.000325478 0.000266786 4 1 0.000078756 0.000103552 -0.000090745 5 6 0.009468630 0.003168998 0.003847742 6 1 0.000363241 0.000371431 0.000081627 7 1 0.001460810 0.000297549 0.000588392 8 6 0.009467290 -0.003185466 0.003849455 9 1 0.000362898 -0.000372086 0.000081759 10 1 0.001460668 -0.000300056 0.000588533 11 6 -0.011326054 -0.000138050 -0.004196553 12 1 -0.000648017 0.000015980 -0.000202493 13 1 -0.000753229 0.000022336 -0.000295301 14 6 -0.011327994 0.000157594 -0.004197473 15 1 -0.000753620 -0.000021039 -0.000295453 16 1 -0.000648088 -0.000014830 -0.000202503 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327994 RMS 0.003332264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87336 # 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 1.244998 0.731397 -0.273028 2 1 0 1.810627 1.194017 -1.085438 3 6 0 1.243776 -0.733356 -0.273054 4 1 0 1.808604 -1.196892 -1.085498 5 6 0 0.547812 1.481701 0.589258 6 1 0 0.025638 1.077163 1.447143 7 1 0 0.480707 2.556905 0.517871 8 6 0 0.545364 -1.482524 0.589229 9 1 0 0.023910 -1.077144 1.447154 10 1 0 0.476460 -2.557612 0.517807 11 6 0 -1.696706 0.666469 -0.332726 12 1 0 -1.362738 1.257823 -1.175165 13 1 0 -2.063646 1.263114 0.490988 14 6 0 -1.697857 -0.663834 -0.332547 15 1 0 -2.065822 -1.259619 0.491333 16 1 0 -1.364939 -1.255991 -1.174837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 C 1.464753 2.167039 0.000000 4 H 2.167039 2.390911 1.092686 0.000000 5 C 1.338866 2.117090 2.476777 3.401362 0.000000 6 H 2.136675 3.100613 2.778654 3.842469 1.082720 7 H 2.131230 2.489327 3.468956 4.292446 1.079659 8 C 2.476776 3.401363 1.338866 2.117090 2.964226 9 H 2.778651 3.842467 2.136675 3.100613 2.749208 10 H 3.468956 4.292450 2.131231 2.489329 4.040575 11 C 2.943026 3.625778 3.257223 4.040542 2.559788 12 H 2.809140 3.175275 3.401840 4.011369 2.610270 13 H 3.437088 4.183286 3.938108 4.850903 2.622432 14 C 3.257392 4.040781 2.943056 3.625791 3.239764 15 H 3.938264 4.851123 3.437248 4.183480 3.788866 16 H 3.402167 4.011827 2.809226 3.175350 3.776983 6 7 8 9 10 6 H 0.000000 7 H 1.805621 0.000000 8 C 2.749206 4.040577 0.000000 9 H 2.154308 3.778696 1.082720 0.000000 10 H 3.778690 5.114519 1.079659 1.805622 0.000000 11 C 2.510592 3.006392 3.239607 3.027982 3.980045 12 H 2.972663 2.819978 3.776698 3.775105 4.561398 13 H 2.305194 2.854532 3.788815 3.278559 4.588116 14 C 3.028003 3.980265 2.559681 2.510506 3.006186 15 H 3.278465 4.588177 2.622511 2.305183 2.854589 16 H 3.775195 4.561781 2.610077 2.972495 2.819576 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081266 1.807586 0.000000 14 C 1.330303 2.124870 2.127237 0.000000 15 H 2.127237 3.099848 2.522734 1.081266 0.000000 16 H 2.124870 2.513815 3.099848 1.082099 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051173 3.2383240 2.1509262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6069396803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.832093058957E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-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 0.001365794 0.000234454 0.000286408 2 1 0.000077487 -0.000088705 -0.000074676 3 6 0.001365839 -0.000236736 0.000286429 4 1 0.000077553 0.000088617 -0.000074765 5 6 0.008356688 0.002622244 0.003343044 6 1 0.000365670 0.000330495 0.000101862 7 1 0.001292741 0.000234943 0.000505256 8 6 0.008355495 -0.002636699 0.003344371 9 1 0.000365352 -0.000331153 0.000101975 10 1 0.001292662 -0.000237154 0.000505368 11 6 -0.010126208 -0.000091894 -0.003696598 12 1 -0.000609270 0.000011524 -0.000191558 13 1 -0.000721288 0.000016488 -0.000274107 14 6 -0.010127606 0.000109283 -0.003697233 15 1 -0.000721589 -0.000015249 -0.000274217 16 1 -0.000609320 -0.000010458 -0.000191560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127606 RMS 0.002953899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372340 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13465 # 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 1.247645 0.731767 -0.272498 2 1 0 1.812400 1.192180 -1.087117 3 6 0 1.246423 -0.733731 -0.272524 4 1 0 1.810379 -1.195057 -1.087179 5 6 0 0.562833 1.486230 0.595259 6 1 0 0.033685 1.084039 1.449644 7 1 0 0.508110 2.562441 0.528433 8 6 0 0.560383 -1.487079 0.595232 9 1 0 0.031950 -1.084034 1.449657 10 1 0 0.503860 -2.563195 0.528372 11 6 0 -1.715064 0.666249 -0.339363 12 1 0 -1.375939 1.258124 -1.179288 13 1 0 -2.079412 1.263444 0.484983 14 6 0 -1.716217 -0.663582 -0.339185 15 1 0 -2.081594 -1.259923 0.485325 16 1 0 -1.378140 -1.256270 -1.178960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092946 0.000000 3 C 1.465498 2.166339 0.000000 4 H 2.166339 2.387239 1.092946 0.000000 5 C 1.338352 2.116193 2.479630 3.402392 0.000000 6 H 2.136251 3.100109 2.782244 3.845308 1.082464 7 H 2.130674 2.487727 3.471510 4.292424 1.079671 8 C 2.479630 3.402393 1.338352 2.116193 2.973310 9 H 2.782242 3.845306 2.136251 3.100109 2.760089 10 H 3.471510 4.292427 2.130675 2.487729 4.050407 11 C 2.964188 3.644001 3.276403 4.056160 2.595130 12 H 2.825334 3.190353 3.415624 4.022338 2.638159 13 H 3.453371 4.197949 3.952684 4.862756 2.653913 14 C 3.276572 4.056402 2.964221 3.644015 3.269395 15 H 3.952841 4.862980 3.453536 4.198146 3.813978 16 H 3.415949 4.022796 2.825422 3.190427 3.799543 6 7 8 9 10 6 H 0.000000 7 H 1.805375 0.000000 8 C 2.760087 4.050408 0.000000 9 H 2.168074 3.791064 1.082465 0.000000 10 H 3.791059 5.125638 1.079672 1.805376 0.000000 11 C 2.536379 3.048133 3.269243 3.052236 4.013215 12 H 2.988081 2.857830 3.799264 3.791993 4.588270 13 H 2.329793 2.895609 3.813929 3.301379 4.617180 14 C 3.052253 4.013429 2.595033 2.536302 3.047938 15 H 3.301283 4.617238 2.654001 2.329794 2.895677 16 H 3.792078 4.588647 2.637973 2.987917 2.857439 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806848 0.000000 14 C 1.329831 2.124739 2.127109 0.000000 15 H 2.127109 3.099910 2.523368 1.081175 0.000000 16 H 2.124739 2.514395 3.099911 1.082034 1.806849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855350 3.1841083 2.1248027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2716529045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.816386138592E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.001372081 0.000170363 0.000298969 2 1 0.000073827 -0.000074574 -0.000062605 3 6 0.001372177 -0.000172645 0.000299039 4 1 0.000073896 0.000074482 -0.000062663 5 6 0.007325640 0.002130321 0.002883558 6 1 0.000360845 0.000285127 0.000114926 7 1 0.001122052 0.000180399 0.000426638 8 6 0.007324649 -0.002142934 0.002884579 9 1 0.000360563 -0.000285774 0.000115019 10 1 0.001122023 -0.000182311 0.000426726 11 6 -0.009010412 -0.000059839 -0.003234497 12 1 -0.000563212 0.000008142 -0.000176624 13 1 -0.000679631 0.000011815 -0.000250729 14 6 -0.009011395 0.000075247 -0.003234913 15 1 -0.000679858 -0.000010651 -0.000250805 16 1 -0.000563244 -0.000007168 -0.000176619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011395 RMS 0.002604434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440770 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.39593 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250665 0.732061 -0.271881 2 1 0 1.814302 1.190445 -1.088748 3 6 0 1.249444 -0.734030 -0.271907 4 1 0 1.812283 -1.193324 -1.088811 5 6 0 0.577733 1.490365 0.601131 6 1 0 0.042664 1.090681 1.452702 7 1 0 0.534882 2.567390 0.538493 8 6 0 0.575282 -1.491240 0.601107 9 1 0 0.040922 -1.090692 1.452717 10 1 0 0.530630 -2.568190 0.538434 11 6 0 -1.733582 0.666072 -0.345938 12 1 0 -1.389702 1.258379 -1.183550 13 1 0 -2.096169 1.263702 0.478769 14 6 0 -1.734737 -0.663373 -0.345761 15 1 0 -2.098355 -1.260151 0.479109 16 1 0 -1.391904 -1.256501 -1.183222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093194 0.000000 3 C 1.466091 2.165617 0.000000 4 H 2.165617 2.383770 1.093194 0.000000 5 C 1.337914 2.115360 2.482201 3.403264 0.000000 6 H 2.135899 3.099616 2.785707 3.848054 1.082228 7 H 2.130138 2.486123 3.473718 4.292184 1.079695 8 C 2.482200 3.403265 1.337914 2.115360 2.981607 9 H 2.785704 3.848052 2.135898 3.099616 2.770419 10 H 3.473718 4.292187 2.130139 2.486125 4.059313 11 C 2.985895 3.662542 3.296089 4.072146 2.630319 12 H 2.842480 3.206126 3.430142 4.033923 2.666403 13 H 3.470939 4.213581 3.968321 4.875478 2.686280 14 C 3.296259 4.072389 2.985930 3.662557 3.298895 15 H 3.968480 4.875704 3.471108 4.213779 3.839489 16 H 3.430465 4.034380 2.842567 3.206200 3.822127 6 7 8 9 10 6 H 0.000000 7 H 1.805194 0.000000 8 C 2.770418 4.059314 0.000000 9 H 2.181374 3.802811 1.082229 0.000000 10 H 3.802806 5.135582 1.079696 1.805194 0.000000 11 C 2.563289 3.089200 3.298748 3.077377 4.045889 12 H 3.004933 2.895335 3.821854 3.809820 4.614708 13 H 2.356499 2.936937 3.839443 3.325493 4.646184 14 C 3.077390 4.046097 2.630229 2.563219 3.089015 15 H 3.325396 4.646239 2.686377 2.356510 2.937013 16 H 3.809901 4.615078 2.666224 3.004773 2.894955 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806220 0.000000 14 C 1.329445 2.124634 2.126993 0.000000 15 H 2.126993 3.099939 2.523854 1.081098 0.000000 16 H 2.124635 2.514880 3.099939 1.081978 1.806221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675141 3.1301886 2.0988868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9384894817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000290 0.000000 0.000036 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.802558819653E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-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=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001374519 0.000124014 0.000303470 2 1 0.000069068 -0.000061286 -0.000053137 3 6 0.001374649 -0.000126296 0.000303566 4 1 0.000069135 0.000061196 -0.000053173 5 6 0.006377364 0.001692524 0.002469489 6 1 0.000350274 0.000238109 0.000122227 7 1 0.000956066 0.000134563 0.000354726 8 6 0.006376604 -0.001703463 0.002470269 9 1 0.000350036 -0.000238732 0.000122302 10 1 0.000956074 -0.000136186 0.000354796 11 6 -0.007981043 -0.000037626 -0.002811160 12 1 -0.000513499 0.000005609 -0.000159378 13 1 -0.000631927 0.000008197 -0.000226584 14 6 -0.007981713 0.000051223 -0.002811412 15 1 -0.000632092 -0.000007115 -0.000226634 16 1 -0.000513516 -0.000004729 -0.000159367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981713 RMS 0.002284535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.65720 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254116 0.732294 -0.271177 2 1 0 1.816334 1.188837 -1.090358 3 6 0 1.252895 -0.734268 -0.271202 4 1 0 1.814316 -1.191719 -1.090423 5 6 0 0.592498 1.494073 0.606871 6 1 0 0.052579 1.096921 1.456292 7 1 0 0.560724 2.571724 0.547996 8 6 0 0.590045 -1.494973 0.606849 9 1 0 0.050831 -1.096950 1.456309 10 1 0 0.556471 -2.572568 0.547938 11 6 0 -1.752287 0.665929 -0.352446 12 1 0 -1.403950 1.258596 -1.187898 13 1 0 -2.113865 1.263895 0.472378 14 6 0 -1.753443 -0.663199 -0.352269 15 1 0 -2.116055 -1.260314 0.472717 16 1 0 -1.406152 -1.256693 -1.187569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093425 0.000000 3 C 1.466563 2.164905 0.000000 4 H 2.164905 2.380557 1.093424 0.000000 5 C 1.337541 2.114600 2.484480 3.403987 0.000000 6 H 2.135601 3.099146 2.788951 3.850629 1.082015 7 H 2.129634 2.484580 3.475597 4.291785 1.079726 8 C 2.484480 3.403988 1.337541 2.114600 2.989047 9 H 2.788949 3.850628 2.135601 3.099145 2.779990 10 H 3.475597 4.291788 2.129635 2.484582 4.067228 11 C 3.008234 3.681440 3.316364 4.088536 2.665357 12 H 2.860540 3.222516 3.445384 4.046083 2.694893 13 H 3.489810 4.230158 3.985052 4.889069 2.719461 14 C 3.316533 4.088780 3.008271 3.681455 3.328244 15 H 3.985213 4.889297 3.489981 4.230358 3.865346 16 H 3.445704 4.046540 2.860628 3.222589 3.844650 6 7 8 9 10 6 H 0.000000 7 H 1.805064 0.000000 8 C 2.779989 4.067229 0.000000 9 H 2.193872 3.813685 1.082015 0.000000 10 H 3.813681 5.144294 1.079726 1.805064 0.000000 11 C 2.591299 3.129356 3.328102 3.103316 4.077857 12 H 3.023137 2.932163 3.844382 3.828422 4.640496 13 H 2.385256 2.978180 3.865302 3.350764 4.674917 14 C 3.103326 4.078060 2.665275 2.591236 3.129180 15 H 3.350664 4.674968 2.719565 2.385275 2.978265 16 H 3.828499 4.640859 2.694720 3.022981 2.931792 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805692 0.000000 14 C 1.329128 2.124551 2.126884 0.000000 15 H 2.126883 3.099943 2.524210 1.081035 0.000000 16 H 2.124551 2.515290 3.099943 1.081931 1.805693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511231 3.0765566 2.0731838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6079450404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000237 0.000000 0.000025 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.790458343289E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370038 0.000090351 0.000299650 2 1 0.000064272 -0.000048967 -0.000045245 3 6 0.001370188 -0.000092622 0.000299756 4 1 0.000064334 0.000048878 -0.000045264 5 6 0.005512423 0.001308176 0.002099871 6 1 0.000334784 0.000191788 0.000124571 7 1 0.000800456 0.000097307 0.000290988 8 6 0.005511904 -0.001317601 0.002100462 9 1 0.000334595 -0.000192381 0.000124630 10 1 0.000800491 -0.000098662 0.000291042 11 6 -0.007037790 -0.000022346 -0.002426420 12 1 -0.000462744 0.000003725 -0.000141085 13 1 -0.000580924 0.000005473 -0.000202652 14 6 -0.007038234 0.000034299 -0.002426553 15 1 -0.000581041 -0.000004481 -0.000202682 16 1 -0.000462751 -0.000002938 -0.000141070 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038234 RMS 0.001994125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520743 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.91848 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258054 0.732477 -0.270390 2 1 0 1.818517 1.187387 -1.091958 3 6 0 1.256834 -0.734459 -0.270414 4 1 0 1.816502 -1.190273 -1.092023 5 6 0 0.607103 1.497316 0.612473 6 1 0 0.063410 1.102595 1.460376 7 1 0 0.585382 2.575427 0.556915 8 6 0 0.604649 -1.498241 0.612452 9 1 0 0.061657 -1.102644 1.460395 10 1 0 0.581129 -2.576313 0.556859 11 6 0 -1.771200 0.665813 -0.358877 12 1 0 -1.418616 1.258783 -1.192278 13 1 0 -2.132455 1.264032 0.465839 14 6 0 -1.772357 -0.663051 -0.358700 15 1 0 -2.134649 -1.260420 0.466177 16 1 0 -1.420818 -1.256856 -1.191949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.466937 2.164235 0.000000 4 H 2.164235 2.377660 1.093634 0.000000 5 C 1.337222 2.113922 2.486455 3.404568 0.000000 6 H 2.135348 3.098709 2.791892 3.852962 1.081825 7 H 2.129174 2.483154 3.477163 4.291287 1.079760 8 C 2.486454 3.404569 1.337222 2.113922 2.995558 9 H 2.791890 3.852960 2.135348 3.098709 2.788597 10 H 3.477163 4.291289 2.129175 2.483156 4.074091 11 C 3.031280 3.700746 3.337301 4.105382 2.700231 12 H 2.879486 3.239474 3.461340 4.058807 2.723521 13 H 3.510005 4.247680 4.002913 4.903550 2.753380 14 C 3.337468 4.105626 3.031319 3.700761 3.357409 15 H 4.003074 4.903780 3.510179 4.247882 3.891492 16 H 3.461658 4.059263 2.879574 3.239546 3.867023 6 7 8 9 10 6 H 0.000000 7 H 1.804973 0.000000 8 C 2.788596 4.074092 0.000000 9 H 2.205240 3.823449 1.081825 0.000000 10 H 3.823446 5.151741 1.079760 1.804974 0.000000 11 C 2.620354 3.168403 3.357272 3.129945 4.108942 12 H 3.042593 2.968036 3.866761 3.847625 4.665450 13 H 2.415986 3.019054 3.891451 3.377043 4.703198 14 C 3.129950 4.109139 2.700156 2.620297 3.168236 15 H 3.376942 4.703246 2.753490 2.416013 3.019146 16 H 3.847697 4.665807 2.723352 3.042440 2.967674 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805255 0.000000 14 C 1.328865 2.124484 2.126778 0.000000 15 H 2.126778 3.099929 2.524453 1.080985 0.000000 16 H 2.124484 2.515640 3.099930 1.081890 1.805256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364339 3.0232230 2.0477053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2805453945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.779926312951E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355530 0.000065711 0.000288036 2 1 0.000060221 -0.000037799 -0.000038154 3 6 0.001355688 -0.000067956 0.000288142 4 1 0.000060276 0.000037715 -0.000038163 5 6 0.004730611 0.000976880 0.001772954 6 1 0.000314932 0.000148174 0.000122479 7 1 0.000659340 0.000067942 0.000236187 8 6 0.004730325 -0.000984950 0.001773400 9 1 0.000314791 -0.000148728 0.000122524 10 1 0.000659392 -0.000069054 0.000236230 11 6 -0.006178836 -0.000011973 -0.002079498 12 1 -0.000412786 0.000002323 -0.000122675 13 1 -0.000528753 0.000003477 -0.000179623 14 6 -0.006179113 0.000022439 -0.002079542 15 1 -0.000528833 -0.000002574 -0.000179638 16 1 -0.000412785 -0.000001626 -0.000122658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179113 RMS 0.001732635 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.17975 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262530 0.732621 -0.269526 2 1 0 1.820904 1.186124 -1.093536 3 6 0 1.261310 -0.734610 -0.269550 4 1 0 1.818890 -1.189013 -1.093601 5 6 0 0.621518 1.500061 0.617927 6 1 0 0.075097 1.107554 1.464893 7 1 0 0.608663 2.578492 0.565254 8 6 0 0.619064 -1.501011 0.617907 9 1 0 0.073339 -1.107623 1.464913 10 1 0 0.604411 -2.579418 0.565199 11 6 0 -1.790333 0.665720 -0.365217 12 1 0 -1.433635 1.258946 -1.196639 13 1 0 -2.151897 1.264123 0.459179 14 6 0 -1.791491 -0.662925 -0.365040 15 1 0 -2.154094 -1.260478 0.459516 16 1 0 -1.435837 -1.256993 -1.196309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093818 0.000000 3 C 1.467232 2.163635 0.000000 4 H 2.163635 2.375138 1.093818 0.000000 5 C 1.336949 2.113335 2.488112 3.405018 0.000000 6 H 2.135130 3.098317 2.794452 3.854987 1.081660 7 H 2.128765 2.481894 3.478432 4.290751 1.079793 8 C 2.488112 3.405019 1.336949 2.113336 3.001073 9 H 2.794450 3.854986 2.135129 3.098317 2.796051 10 H 3.478432 4.290753 2.128765 2.481896 4.079856 11 C 3.055095 3.720524 3.358958 4.122751 2.734909 12 H 2.899287 3.256986 3.478000 4.072105 2.752171 13 H 3.531546 4.266164 4.021935 4.918959 2.787957 14 C 3.359125 4.122995 3.055135 3.720541 3.386348 15 H 4.022097 4.919190 3.531722 4.266367 3.917868 16 H 3.478315 4.072560 2.899374 3.257057 3.889153 6 7 8 9 10 6 H 0.000000 7 H 1.804911 0.000000 8 C 2.796050 4.079857 0.000000 9 H 2.215177 3.831893 1.081660 0.000000 10 H 3.831890 5.157912 1.079793 1.804911 0.000000 11 C 2.650349 3.206191 3.386215 3.157118 4.139009 12 H 3.063160 3.002741 3.888896 3.867232 4.689429 13 H 2.448567 3.059332 3.917830 3.404168 4.730886 14 C 3.157120 4.139200 2.734840 2.650298 3.206031 15 H 3.404063 4.730930 2.788072 2.448601 3.059431 16 H 3.867299 4.689780 2.752007 3.063010 3.002388 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804899 0.000000 14 C 1.328646 2.124431 2.126675 0.000000 15 H 2.126674 3.099904 2.524602 1.080946 0.000000 16 H 2.124431 2.515940 3.099905 1.081857 1.804900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235118 2.9702233 2.0224691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9568585587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= 0.000117 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.770803532438E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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 0.001328504 0.000047515 0.000269985 2 1 0.000057374 -0.000027980 -0.000031381 3 6 0.001328663 -0.000049713 0.000270082 4 1 0.000057421 0.000027897 -0.000031384 5 6 0.004030997 0.000698276 0.001486307 6 1 0.000291305 0.000108928 0.000116443 7 1 0.000535328 0.000045440 0.000190405 8 6 0.004030919 -0.000705140 0.001486644 9 1 0.000291212 -0.000109440 0.000116477 10 1 0.000535389 -0.000046341 0.000190439 11 6 -0.005401481 -0.000005040 -0.001769211 12 1 -0.000364880 0.000001271 -0.000104817 13 1 -0.000477088 0.000002043 -0.000157994 14 6 -0.005401650 0.000014170 -0.001769199 15 1 -0.000477139 -0.000001229 -0.000157998 16 1 -0.000364873 -0.000000658 -0.000104798 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401650 RMS 0.001499100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463770 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.44102 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267583 0.732733 -0.268596 2 1 0 1.823573 1.185072 -1.095060 3 6 0 1.266364 -0.734729 -0.268620 4 1 0 1.821561 -1.187965 -1.095126 5 6 0 0.635709 1.502284 0.623220 6 1 0 0.087533 1.111676 1.469751 7 1 0 0.630446 2.580930 0.573046 8 6 0 0.633254 -1.503259 0.623201 9 1 0 0.085772 -1.111767 1.469773 10 1 0 0.626195 -2.581892 0.572993 11 6 0 -1.809688 0.665645 -0.371448 12 1 0 -1.448941 1.259089 -1.200928 13 1 0 -2.172153 1.264176 0.452422 14 6 0 -1.810846 -0.662818 -0.371271 15 1 0 -2.174351 -1.260496 0.452759 16 1 0 -1.451143 -1.257110 -1.200597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.467463 2.163128 0.000000 4 H 2.163128 2.373037 1.093974 0.000000 5 C 1.336716 2.112849 2.489445 3.405348 0.000000 6 H 2.134939 3.097979 2.796567 3.856656 1.081520 7 H 2.128412 2.480837 3.479424 4.290236 1.079825 8 C 2.489444 3.405349 1.336716 2.112849 3.005544 9 H 2.796566 3.856655 2.134939 3.097979 2.802204 10 H 3.479424 4.290237 2.128412 2.480838 4.084497 11 C 3.079720 3.740856 3.381377 4.140718 2.769349 12 H 2.919897 3.275062 3.495338 4.086007 2.780724 13 H 3.554445 4.285648 4.042143 4.935347 2.823111 14 C 3.381542 4.140962 3.079761 3.740873 3.415012 15 H 4.042304 4.935579 3.554622 4.285852 3.944420 16 H 3.495650 4.086460 2.919984 3.275133 3.910948 6 7 8 9 10 6 H 0.000000 7 H 1.804866 0.000000 8 C 2.802203 4.084498 0.000000 9 H 2.223444 3.838854 1.081520 0.000000 10 H 3.838851 5.162824 1.079825 1.804866 0.000000 11 C 2.681120 3.242628 3.414884 3.184659 4.167972 12 H 3.084641 3.036133 3.910697 3.887022 4.712337 13 H 2.482820 3.098863 3.944385 3.431957 4.757892 14 C 3.184656 4.168158 2.769285 2.681073 3.242476 15 H 3.431850 4.757931 2.823230 2.482859 3.098968 16 H 3.887085 4.712682 2.780564 3.084494 3.035787 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804613 0.000000 14 C 1.328463 2.124389 2.126574 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516200 3.099873 1.081828 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124013 2.9176192 1.9974950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6374637996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.762934292670E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287605 0.000033976 0.000247569 2 1 0.000055866 -0.000019673 -0.000024727 3 6 0.001287765 -0.000036106 0.000247658 4 1 0.000055904 0.000019591 -0.000024726 5 6 0.003411735 0.000471537 0.001236894 6 1 0.000264685 0.000075313 0.000107105 7 1 0.000429555 0.000028652 0.000153066 8 6 0.003411826 -0.000477339 0.001237144 9 1 0.000264632 -0.000075776 0.000107132 10 1 0.000429621 -0.000029372 0.000153093 11 6 -0.004702469 -0.000000487 -0.001494084 12 1 -0.000319821 0.000000460 -0.000087939 13 1 -0.000427252 0.000001023 -0.000138118 14 6 -0.004702559 0.000008420 -0.001494033 15 1 -0.000427284 -0.000000294 -0.000138115 16 1 -0.000319810 0.000000075 -0.000087919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702559 RMS 0.001292187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400755 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.70228 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273240 0.732818 -0.267608 2 1 0 1.826629 1.184246 -1.096479 3 6 0 1.272022 -0.734824 -0.267632 4 1 0 1.824619 -1.187143 -1.096544 5 6 0 0.649638 1.503980 0.628333 6 1 0 0.100560 1.114889 1.474830 7 1 0 0.650691 2.582765 0.580344 8 6 0 0.647184 -1.504978 0.628315 9 1 0 0.098797 -1.115002 1.474853 10 1 0 0.646443 -2.583761 0.580292 11 6 0 -1.829256 0.665584 -0.377547 12 1 0 -1.464459 1.259215 -1.205090 13 1 0 -2.193189 1.264199 0.445590 14 6 0 -1.830415 -0.662724 -0.377369 15 1 0 -2.195388 -1.260483 0.445928 16 1 0 -1.466660 -1.257211 -1.204757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.467643 2.162731 0.000000 4 H 2.162731 2.371389 1.094099 0.000000 5 C 1.336518 2.112466 2.490453 3.405572 0.000000 6 H 2.134770 3.097701 2.798201 3.857939 1.081405 7 H 2.128119 2.480004 3.480159 4.289786 1.079852 8 C 2.490453 3.405573 1.336518 2.112466 3.008958 9 H 2.798200 3.857938 2.134770 3.097701 2.806971 10 H 3.480159 4.289787 2.128120 2.480005 4.088025 11 C 3.105171 3.761830 3.404578 4.159370 2.803500 12 H 2.941252 3.293733 3.513310 4.100547 2.809049 13 H 3.578707 4.306193 4.063553 4.952780 2.858767 14 C 3.404741 4.159613 3.105213 3.761848 3.443356 15 H 4.063713 4.953013 3.578884 4.306397 3.971108 16 H 3.513619 4.100998 2.941338 3.293803 3.932316 6 7 8 9 10 6 H 0.000000 7 H 1.804830 0.000000 8 C 2.806971 4.088025 0.000000 9 H 2.229891 3.844244 1.081405 0.000000 10 H 3.844242 5.166528 1.079852 1.804830 0.000000 11 C 2.712446 3.277693 3.443233 3.212360 4.195806 12 H 3.106781 3.068129 3.932069 3.906759 4.734127 13 H 2.518514 3.137583 3.971076 3.460228 4.784188 14 C 3.212353 4.195986 2.803442 2.712405 3.277548 15 H 3.460117 4.784223 2.858891 2.518558 3.137693 16 H 3.906817 4.734467 2.808893 3.106636 3.067791 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516427 3.099838 1.081805 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031090 2.8654960 1.9727998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3228847580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.756170112992E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.11D-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 0.001232939 0.000023848 0.000223280 2 1 0.000055540 -0.000012969 -0.000018229 3 6 0.001233086 -0.000025886 0.000223352 4 1 0.000055571 0.000012887 -0.000018226 5 6 0.002869776 0.000294782 0.001021188 6 1 0.000236077 0.000048090 0.000095325 7 1 0.000341796 0.000016485 0.000123060 8 6 0.002870001 -0.000299657 0.001021377 9 1 0.000236056 -0.000048502 0.000095346 10 1 0.000341862 -0.000017059 0.000123081 11 6 -0.004078026 0.000002469 -0.001252320 12 1 -0.000278047 -0.000000193 -0.000072275 13 1 -0.000380260 0.000000286 -0.000120235 14 6 -0.004078061 0.000004400 -0.001252243 15 1 -0.000380276 0.000000362 -0.000120228 16 1 -0.000278035 0.000000657 -0.000072254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078061 RMS 0.001110212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.96355 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279514 0.732883 -0.266567 2 1 0 1.830194 1.183646 -1.097725 3 6 0 1.278296 -0.734899 -0.266591 4 1 0 1.828186 -1.186548 -1.097791 5 6 0 0.663274 1.505166 0.633242 6 1 0 0.113981 1.117179 1.479988 7 1 0 0.669440 2.584041 0.587199 8 6 0 0.660821 -1.506187 0.633225 9 1 0 0.112217 -1.117316 1.480012 10 1 0 0.665194 -2.585070 0.587149 11 6 0 -1.849024 0.665536 -0.383489 12 1 0 -1.480102 1.259327 -1.209062 13 1 0 -2.214984 1.264200 0.438698 14 6 0 -1.850182 -0.662643 -0.383312 15 1 0 -2.217184 -1.260447 0.439036 16 1 0 -1.482302 -1.257297 -1.208728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094194 0.000000 3 C 1.467782 2.162450 0.000000 4 H 2.162450 2.370195 1.094193 0.000000 5 C 1.336349 2.112185 2.491153 3.405704 0.000000 6 H 2.134620 3.097484 2.799350 3.858834 1.081312 7 H 2.127885 2.479401 3.480665 4.289433 1.079875 8 C 2.491152 3.405704 1.336349 2.112185 3.011354 9 H 2.799349 3.858834 2.134620 3.097484 2.810355 10 H 3.480665 4.289434 2.127886 2.479402 4.090496 11 C 3.131446 3.783545 3.428559 4.178794 2.837316 12 H 2.963262 3.313032 3.531848 4.115757 2.837002 13 H 3.604332 4.327880 4.086176 4.971336 2.894871 14 C 3.428720 4.179035 3.131489 3.783563 3.471345 15 H 4.086335 4.971568 3.604510 4.328084 3.997920 16 H 3.532154 4.116206 2.963347 3.313102 3.953169 6 7 8 9 10 6 H 0.000000 7 H 1.804796 0.000000 8 C 2.810354 4.090496 0.000000 9 H 2.234496 3.848072 1.081312 0.000000 10 H 3.848071 5.169113 1.079875 1.804796 0.000000 11 C 2.744070 3.311429 3.471226 3.240010 4.222543 12 H 3.129265 3.098702 3.952928 3.926198 4.754793 13 H 2.555383 3.175521 3.997892 3.488813 4.809817 14 C 3.239999 4.222718 2.837262 2.744033 3.311290 15 H 3.488699 4.809848 2.894998 2.555431 3.175637 16 H 3.926252 4.755126 2.836850 3.129123 3.098370 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126382 3.099803 2.524648 1.080887 0.000000 16 H 2.124333 2.516625 3.099803 1.081786 1.804214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955894 2.8139548 1.9483902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0135052724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.750372727148E-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=9.36D-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 0.001166063 0.000016257 0.000199551 2 1 0.000056032 -0.000007859 -0.000012073 3 6 0.001166200 -0.000018182 0.000199610 4 1 0.000056055 0.000007775 -0.000012070 5 6 0.002400702 0.000164566 0.000835415 6 1 0.000206635 0.000027459 0.000082112 7 1 0.000270705 0.000008014 0.000098983 8 6 0.002401013 -0.000168643 0.000835558 9 1 0.000206640 -0.000027819 0.000082128 10 1 0.000270769 -0.000008468 0.000098999 11 6 -0.003523850 0.000004407 -0.001041775 12 1 -0.000239730 -0.000000760 -0.000057893 13 1 -0.000336826 -0.000000279 -0.000104496 14 6 -0.003523859 0.000001521 -0.001041689 15 1 -0.000336833 0.000000853 -0.000104485 16 1 -0.000239717 0.000001159 -0.000057873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523859 RMS 0.000951196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.22481 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286403 0.732931 -0.265471 2 1 0 1.834400 1.183257 -1.098724 3 6 0 1.285186 -0.734958 -0.265495 4 1 0 1.832393 -1.186166 -1.098789 5 6 0 0.676590 1.505890 0.637917 6 1 0 0.127574 1.118608 1.485071 7 1 0 0.686797 2.584828 0.593648 8 6 0 0.674140 -1.506934 0.637901 9 1 0 0.125810 -1.118769 1.485096 10 1 0 0.682555 -2.585886 0.593598 11 6 0 -1.868974 0.665498 -0.389250 12 1 0 -1.495763 1.259427 -1.212774 13 1 0 -2.237541 1.264184 0.431749 14 6 0 -1.870132 -0.662571 -0.389072 15 1 0 -2.239742 -1.260393 0.432088 16 1 0 -1.497962 -1.257370 -1.212439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.467890 2.162280 0.000000 4 H 2.162280 2.369423 1.094259 0.000000 5 C 1.336206 2.111998 2.491574 3.405759 0.000000 6 H 2.134486 3.097326 2.800046 3.859369 1.081239 7 H 2.127707 2.479015 3.480973 4.289187 1.079894 8 C 2.491574 3.405759 1.336206 2.111998 3.012825 9 H 2.800045 3.859368 2.134486 3.097326 2.812455 10 H 3.480973 4.289188 2.127707 2.479016 4.092020 11 C 3.158523 3.806101 3.453305 4.199074 2.870754 12 H 2.985804 3.332986 3.550857 4.131651 2.864423 13 H 3.631326 4.350816 4.110028 4.991105 2.931397 14 C 3.453464 4.199315 3.158567 3.806119 3.498960 15 H 4.110185 4.991336 3.631504 4.351020 4.024883 16 H 3.551160 4.132097 2.985889 3.333055 3.973425 6 7 8 9 10 6 H 0.000000 7 H 1.804762 0.000000 8 C 2.812455 4.092021 0.000000 9 H 2.237377 3.850456 1.081239 0.000000 10 H 3.850455 5.170715 1.079894 1.804762 0.000000 11 C 2.775714 3.343932 3.498846 3.267406 4.248268 12 H 3.151733 3.127845 3.973188 3.945101 4.774356 13 H 2.593154 3.212797 4.024858 3.517589 4.834894 14 C 3.267390 4.248437 2.870704 2.775682 3.343799 15 H 3.517471 4.834920 2.931526 2.593207 3.212917 16 H 3.945149 4.774684 2.864274 3.151594 3.127520 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124315 2.126293 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516798 3.099769 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897368 2.7631037 1.9242585 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7095004273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.745416061257E-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=1.33D-07 Max=9.53D-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 0.001089724 0.000010580 0.000178265 2 1 0.000056894 -0.000004227 -0.000006489 3 6 0.001089849 -0.000012377 0.000178311 4 1 0.000056910 0.000004141 -0.000006487 5 6 0.001998748 0.000075627 0.000675871 6 1 0.000177519 0.000013056 0.000068482 7 1 0.000214186 0.000002480 0.000079419 8 6 0.001999101 -0.000079021 0.000675979 9 1 0.000177539 -0.000013365 0.000068495 10 1 0.000214246 -0.000002840 0.000079431 11 6 -0.003035114 0.000005750 -0.000859991 12 1 -0.000204866 -0.000001308 -0.000044728 13 1 -0.000297387 -0.000000776 -0.000090980 14 6 -0.003035104 -0.000000651 -0.000859900 15 1 -0.000297388 0.000001281 -0.000090968 16 1 -0.000204855 0.000001649 -0.000044710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035114 RMS 0.000812970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.48608 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293896 0.732966 -0.264309 2 1 0 1.839377 1.183047 -1.099397 3 6 0 1.292681 -0.735006 -0.264333 4 1 0 1.837371 -1.185964 -1.099462 5 6 0 0.689567 1.506229 0.642319 6 1 0 0.141107 1.119302 1.489926 7 1 0 0.702911 2.585212 0.599692 8 6 0 0.687119 -1.507295 0.642304 9 1 0 0.139346 -1.119486 1.489952 10 1 0 0.698673 -2.586297 0.599643 11 6 0 -1.889087 0.665467 -0.394802 12 1 0 -1.511310 1.259515 -1.216144 13 1 0 -2.260895 1.264158 0.424733 14 6 0 -1.890245 -0.662507 -0.394623 15 1 0 -2.263096 -1.260327 0.425073 16 1 0 -1.513509 -1.257433 -1.215807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.467972 2.162206 0.000000 4 H 2.162207 2.369012 1.094300 0.000000 5 C 1.336086 2.111891 2.491766 3.405754 0.000000 6 H 2.134367 3.097221 2.800358 3.859598 1.081184 7 H 2.127576 2.478815 3.481122 4.289043 1.079907 8 C 2.491765 3.405754 1.336086 2.111891 3.013525 9 H 2.800357 3.859598 2.134367 3.097221 2.813469 10 H 3.481122 4.289044 2.127576 2.478815 4.092759 11 C 3.186373 3.829594 3.478792 4.220289 2.903783 12 H 3.008725 3.353592 3.570213 4.148211 2.891127 13 H 3.659712 4.375133 4.135139 5.012191 2.968362 14 C 3.478949 4.220528 3.186416 3.829612 3.526201 15 H 4.135295 5.012422 3.659890 4.375337 4.052067 16 H 3.570513 4.148655 3.008809 3.353661 3.992994 6 7 8 9 10 6 H 0.000000 7 H 1.804725 0.000000 8 C 2.813468 4.092759 0.000000 9 H 2.238789 3.851618 1.081184 0.000000 10 H 3.851617 5.171511 1.079907 1.804725 0.000000 11 C 2.807108 3.375336 3.526092 3.294374 4.273102 12 H 3.173793 3.155552 3.992763 3.963240 4.792847 13 H 2.631584 3.249606 4.052046 3.546493 4.859593 14 C 3.294353 4.273266 2.903737 2.807079 3.375209 15 H 3.546370 4.859615 2.968493 2.631640 3.249731 16 H 3.963284 4.793170 2.890981 3.173656 3.155232 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803990 0.000000 14 C 1.327975 2.124301 2.126209 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853903 2.7130483 1.9003813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4108178857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.741187070823E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007351 0.000006314 0.000160370 2 1 0.000057708 -0.000001861 -0.000001654 3 6 0.001007457 -0.000007973 0.000160400 4 1 0.000057719 0.000001773 -0.000001653 5 6 0.001657133 0.000020997 0.000539247 6 1 0.000149724 0.000004034 0.000055295 7 1 0.000169798 -0.000000750 0.000063193 8 6 0.001657496 -0.000023811 0.000539331 9 1 0.000149754 -0.000004295 0.000055308 10 1 0.000169851 0.000000464 0.000063201 11 6 -0.002606577 0.000006829 -0.000704248 12 1 -0.000173341 -0.000001911 -0.000032607 13 1 -0.000262092 -0.000001299 -0.000079723 14 6 -0.002606561 -0.000002455 -0.000704159 15 1 -0.000262090 0.000001744 -0.000079711 16 1 -0.000173330 0.000002199 -0.000032590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606577 RMS 0.000693320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261416 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.74734 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301980 0.732991 -0.263061 2 1 0 1.845250 1.182975 -1.099669 3 6 0 1.300765 -0.735044 -0.263084 4 1 0 1.843245 -1.185901 -1.099735 5 6 0 0.702188 1.506278 0.646405 6 1 0 0.154357 1.119439 1.494407 7 1 0 0.717946 2.585297 0.605299 8 6 0 0.699743 -1.507365 0.646390 9 1 0 0.152599 -1.119646 1.494434 10 1 0 0.713713 -2.586408 0.605250 11 6 0 -1.909346 0.665444 -0.400118 12 1 0 -1.526580 1.259592 -1.219069 13 1 0 -2.285122 1.264126 0.417620 14 6 0 -1.910504 -0.662449 -0.399939 15 1 0 -2.287323 -1.260254 0.417961 16 1 0 -1.528778 -1.257485 -1.218730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.468035 2.162206 0.000000 4 H 2.162206 2.368877 1.094322 0.000000 5 C 1.335983 2.111845 2.491784 3.405707 0.000000 6 H 2.134262 3.097158 2.800381 3.859600 1.081143 7 H 2.127483 2.478757 3.481154 4.288983 1.079917 8 C 2.491784 3.405707 1.335983 2.111845 3.013644 9 H 2.800380 3.859599 2.134262 3.097158 2.813659 10 H 3.481154 4.288983 2.127483 2.478758 4.092909 11 C 3.214959 3.854115 3.504991 4.242509 2.936379 12 H 3.031833 3.374813 3.589758 4.165381 2.916891 13 H 3.689544 4.400991 4.161565 5.034721 3.005828 14 C 3.505145 4.242747 3.215004 3.854134 3.553079 15 H 4.161720 5.034950 3.689721 4.401195 4.079590 16 H 3.590054 4.165823 3.031916 3.374881 4.011773 6 7 8 9 10 6 H 0.000000 7 H 1.804684 0.000000 8 C 2.813659 4.092909 0.000000 9 H 2.239086 3.851855 1.081143 0.000000 10 H 3.851854 5.171707 1.079917 1.804684 0.000000 11 C 2.837994 3.405784 3.552974 3.320767 4.297179 12 H 3.195019 3.181777 4.011546 3.980391 4.810277 13 H 2.670480 3.286203 4.079573 3.575526 4.884140 14 C 3.320742 4.297337 2.936337 2.837970 3.405662 15 H 3.575399 4.884158 3.005961 2.670540 3.286331 16 H 3.980430 4.810595 2.916748 3.194885 3.181463 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126131 3.099713 2.524381 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823531 2.6638861 1.8767249 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1172377854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.737585523276E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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=9.68D-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 0.000922508 0.000003102 0.000145849 2 1 0.000058176 -0.000000490 0.000002346 3 6 0.000922595 -0.000004619 0.000145867 4 1 0.000058180 0.000000400 0.000002345 5 6 0.001368555 -0.000007435 0.000422771 6 1 0.000123995 -0.000000782 0.000043150 7 1 0.000135113 -0.000002260 0.000049502 8 6 0.001368900 0.000005111 0.000422837 9 1 0.000124030 0.000000566 0.000043162 10 1 0.000135159 0.000002032 0.000049508 11 6 -0.002232726 0.000007914 -0.000571696 12 1 -0.000145018 -0.000002659 -0.000021261 13 1 -0.000230880 -0.000001962 -0.000070768 14 6 -0.002232709 -0.000004172 -0.000571612 15 1 -0.000230873 0.000002352 -0.000070756 16 1 -0.000145006 0.000002901 -0.000021245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232726 RMS 0.000590114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393262 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.00861 # 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 1.310640 0.733008 -0.261702 2 1 0 1.852136 1.182993 -1.099471 3 6 0 1.309425 -0.735075 -0.261726 4 1 0 1.850131 -1.185930 -1.099538 5 6 0 0.714437 1.506139 0.650125 6 1 0 0.167112 1.119216 1.498378 7 1 0 0.732056 2.585189 0.610406 8 6 0 0.711995 -1.507247 0.650111 9 1 0 0.165358 -1.119445 1.498406 10 1 0 0.727828 -2.586324 0.610359 11 6 0 -1.929732 0.665426 -0.405169 12 1 0 -1.541363 1.259658 -1.221418 13 1 0 -2.310344 1.264092 0.410356 14 6 0 -1.930889 -0.662397 -0.404989 15 1 0 -2.312545 -1.260177 0.410698 16 1 0 -1.543560 -1.257527 -1.221078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.468084 2.162254 0.000000 4 H 2.162254 2.368924 1.094332 0.000000 5 C 1.335896 2.111841 2.491691 3.405636 0.000000 6 H 2.134173 3.097127 2.800221 3.859457 1.081114 7 H 2.127418 2.478793 3.481110 4.288979 1.079925 8 C 2.491691 3.405636 1.335896 2.111841 3.013388 9 H 2.800221 3.859457 2.134173 3.097127 2.813319 10 H 3.481110 4.288979 2.127418 2.478793 4.092678 11 C 3.244249 3.879749 3.531872 4.265798 2.968513 12 H 3.054887 3.396555 3.609289 4.183060 2.941438 13 H 3.720919 4.428589 4.189403 5.058848 3.043908 14 C 3.532024 4.266034 3.244294 3.879768 3.579604 15 H 4.189555 5.059077 3.721095 4.428792 4.107608 16 H 3.609582 4.183501 3.054969 3.396622 4.029615 6 7 8 9 10 6 H 0.000000 7 H 1.804642 0.000000 8 C 2.813319 4.092678 0.000000 9 H 2.238662 3.851494 1.081114 0.000000 10 H 3.851494 5.171515 1.079925 1.804642 0.000000 11 C 2.868130 3.435404 3.579503 3.346456 4.320625 12 H 3.214950 3.206408 4.029393 3.996307 4.826615 13 H 2.709718 3.322878 4.107595 3.604747 4.908787 14 C 3.346425 4.320778 2.968475 2.868110 3.435287 15 H 3.604615 4.908800 3.044043 2.709781 3.323010 16 H 3.996341 4.826928 2.941298 3.214819 3.206098 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126060 3.099692 2.524270 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804257 2.6157061 1.8532552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8285080528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.734523024672E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838438 0.000000697 0.000133971 2 1 0.000058132 0.000000177 0.000005533 3 6 0.000838505 -0.000002074 0.000133975 4 1 0.000058132 -0.000000267 0.000005529 5 6 0.001125754 -0.000018023 0.000324180 6 1 0.000100791 -0.000002688 0.000032350 7 1 0.000107959 -0.000002606 0.000037900 8 6 0.001126065 0.000016110 0.000324233 9 1 0.000100826 0.000002512 0.000032361 10 1 0.000107997 0.000002424 0.000037904 11 6 -0.001908058 0.000009283 -0.000459492 12 1 -0.000119773 -0.000003683 -0.000010315 13 1 -0.000203485 -0.000002909 -0.000064212 14 6 -0.001908045 -0.000006088 -0.000459415 15 1 -0.000203477 0.000003252 -0.000064201 16 1 -0.000119761 0.000003884 -0.000010301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908058 RMS 0.000501398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002826714 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.26987 # 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 1.319864 0.733019 -0.260211 2 1 0 1.860148 1.183057 -1.098737 3 6 0 1.318650 -0.735102 -0.260234 4 1 0 1.858144 -1.186006 -1.098804 5 6 0 0.726290 1.505907 0.653427 6 1 0 0.179168 1.118816 1.501707 7 1 0 0.745368 2.584983 0.614943 8 6 0 0.723851 -1.507036 0.653413 9 1 0 0.177418 -1.119067 1.501737 10 1 0 0.741144 -2.586141 0.614896 11 6 0 -1.950220 0.665413 -0.409921 12 1 0 -1.555395 1.259713 -1.223026 13 1 0 -2.336739 1.264059 0.402857 14 6 0 -1.951377 -0.662350 -0.409740 15 1 0 -2.338939 -1.260099 0.403201 16 1 0 -1.557590 -1.257558 -1.222684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.468121 2.162323 0.000000 4 H 2.162323 2.369064 1.094334 0.000000 5 C 1.335822 2.111858 2.491543 3.405554 0.000000 6 H 2.134100 3.097116 2.799976 3.859251 1.081093 7 H 2.127372 2.478877 3.481027 4.289005 1.079931 8 C 2.491543 3.405554 1.335822 2.111858 3.012944 9 H 2.799976 3.859251 2.134100 3.097116 2.812717 10 H 3.481027 4.289005 2.127372 2.478877 4.092256 11 C 3.274208 3.906576 3.559405 4.290215 3.000141 12 H 3.077585 3.418663 3.628552 4.201097 2.964417 13 H 3.753986 4.458162 4.218792 5.084766 3.082762 14 C 3.559555 4.290452 3.274252 3.906594 3.605768 15 H 4.218943 5.084994 3.754162 4.458364 4.136306 16 H 3.628843 4.201536 3.077667 3.418729 4.046312 6 7 8 9 10 6 H 0.000000 7 H 1.804600 0.000000 8 C 2.812717 4.092256 0.000000 9 H 2.237883 3.850838 1.081093 0.000000 10 H 3.850838 5.171126 1.079931 1.804600 0.000000 11 C 2.897273 3.464288 3.605672 3.371298 4.343535 12 H 3.233068 3.229238 4.046095 4.010681 4.841760 13 H 2.749246 3.359942 4.136297 3.634255 4.933798 14 C 3.371261 4.343684 3.000106 2.897258 3.464177 15 H 3.634118 4.933806 3.082900 2.749314 3.360077 16 H 4.010709 4.842068 2.964280 3.232940 3.228933 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124279 2.517272 3.099679 1.081767 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794432 2.5685928 1.8299508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5445277811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.731921689975E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.69D-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 0.000757756 -0.000001043 0.000123750 2 1 0.000057526 0.000000405 0.000008018 3 6 0.000757807 -0.000000200 0.000123744 4 1 0.000057522 -0.000000494 0.000008012 5 6 0.000921977 -0.000018321 0.000241497 6 1 0.000080324 -0.000002881 0.000022945 7 1 0.000086541 -0.000002295 0.000028173 8 6 0.000922245 0.000016752 0.000241542 9 1 0.000080357 0.000002740 0.000022956 10 1 0.000086573 0.000002149 0.000028176 11 6 -0.001627292 0.000011277 -0.000364920 12 1 -0.000097557 -0.000005179 0.000000756 13 1 -0.000179481 -0.000004351 -0.000060289 14 6 -0.001627285 -0.000008555 -0.000364849 15 1 -0.000179470 0.000004651 -0.000060279 16 1 -0.000097544 0.000005344 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627292 RMS 0.000425434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003972325 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.53113 # 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 1.329648 0.733026 -0.258570 2 1 0 1.869397 1.183134 -1.097403 3 6 0 1.328435 -0.735124 -0.258593 4 1 0 1.867391 -1.186097 -1.097472 5 6 0 0.737712 1.505653 0.656256 6 1 0 0.190325 1.118380 1.504264 7 1 0 0.757964 2.584752 0.618842 8 6 0 0.735277 -1.506801 0.656243 9 1 0 0.188580 -1.118650 1.504296 10 1 0 0.753745 -2.585931 0.618795 11 6 0 -1.970779 0.665405 -0.414332 12 1 0 -1.568334 1.259756 -1.223676 13 1 0 -2.364544 1.264029 0.395003 14 6 0 -1.971936 -0.662307 -0.414150 15 1 0 -2.366743 -1.260022 0.395349 16 1 0 -1.570529 -1.257580 -1.223332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.468150 2.162396 0.000000 4 H 2.162396 2.369232 1.094334 0.000000 5 C 1.335758 2.111883 2.491382 3.405474 0.000000 6 H 2.134043 3.097120 2.799721 3.859041 1.081079 7 H 2.127338 2.478974 3.480935 4.289040 1.079937 8 C 2.491382 3.405474 1.335758 2.111883 3.012455 9 H 2.799721 3.859041 2.134043 3.097120 2.812061 10 H 3.480935 4.289040 2.127338 2.478975 4.091787 11 C 3.304793 3.934664 3.587555 4.315819 3.031188 12 H 3.099544 3.440902 3.647218 4.219281 2.985374 13 H 3.788955 4.489997 4.249929 5.112717 3.122600 14 C 3.587704 4.316054 3.304838 3.934681 3.631531 15 H 4.250078 5.112945 3.789130 4.490197 4.165895 16 H 3.647507 4.219719 3.099625 3.440966 4.061562 6 7 8 9 10 6 H 0.000000 7 H 1.804560 0.000000 8 C 2.812061 4.091787 0.000000 9 H 2.237030 3.850119 1.081079 0.000000 10 H 3.850118 5.170684 1.079937 1.804559 0.000000 11 C 2.925162 3.492476 3.631439 3.395117 4.365955 12 H 3.248773 3.249946 4.061349 4.023107 4.855518 13 H 2.789091 3.397716 4.165890 3.664169 4.959435 14 C 3.395075 4.366099 3.031158 2.925152 3.492369 15 H 3.664026 4.959439 3.122739 2.789163 3.397853 16 H 4.023129 4.855821 2.985239 3.248649 3.249645 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125945 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793083 2.5226356 1.8068149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2655304874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.729712777170E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-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 0.000682306 -0.000002147 0.000114392 2 1 0.000056376 0.000000391 0.000009986 3 6 0.000682335 0.000001031 0.000114373 4 1 0.000056369 -0.000000480 0.000009978 5 6 0.000751294 -0.000014211 0.000172800 6 1 0.000062631 -0.000002287 0.000014803 7 1 0.000069469 -0.000001736 0.000020191 8 6 0.000751526 0.000012931 0.000172842 9 1 0.000062662 0.000002176 0.000014815 10 1 0.000069494 0.000001619 0.000020192 11 6 -0.001385529 0.000014391 -0.000285468 12 1 -0.000078457 -0.000007456 0.000012708 13 1 -0.000158259 -0.000006614 -0.000059469 14 6 -0.001385530 -0.000012075 -0.000285403 15 1 -0.000158245 0.000006876 -0.000059460 16 1 -0.000078442 0.000007591 0.000012718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385530 RMS 0.000360689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006550267 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.79237 # 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 1.339990 0.733028 -0.256772 2 1 0 1.879988 1.183202 -1.095411 3 6 0 1.338777 -0.735143 -0.256796 4 1 0 1.877981 -1.186182 -1.095481 5 6 0 0.748651 1.505421 0.658557 6 1 0 0.200379 1.117992 1.505913 7 1 0 0.769880 2.584539 0.622052 8 6 0 0.746219 -1.506587 0.658545 9 1 0 0.198640 -1.118280 1.505947 10 1 0 0.765664 -2.585738 0.622005 11 6 0 -1.991359 0.665399 -0.418353 12 1 0 -1.579750 1.259785 -1.223085 13 1 0 -2.394057 1.264005 0.386624 14 6 0 -1.992516 -0.662267 -0.418170 15 1 0 -2.396256 -1.259949 0.386972 16 1 0 -1.581944 -1.257590 -1.222739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.468172 2.162460 0.000000 4 H 2.162460 2.369384 1.094335 0.000000 5 C 1.335702 2.111908 2.491235 3.405402 0.000000 6 H 2.134003 3.097132 2.799501 3.858862 1.081071 7 H 2.127310 2.479066 3.480849 4.289072 1.079944 8 C 2.491234 3.405402 1.335702 2.111908 3.012009 9 H 2.799501 3.858862 2.134003 3.097132 2.811475 10 H 3.480849 4.289073 2.127311 2.479066 4.091357 11 C 3.335951 3.964071 3.616273 4.342655 3.061540 12 H 3.120275 3.462940 3.664868 4.237327 3.003725 13 H 3.826095 4.524425 4.283064 5.142991 3.163675 14 C 3.616420 4.342891 3.335995 3.964086 3.656803 15 H 4.283211 5.143220 3.826268 4.524623 4.196602 16 H 3.665154 4.237766 3.120355 3.463001 4.074946 6 7 8 9 10 6 H 0.000000 7 H 1.804522 0.000000 8 C 2.811475 4.091357 0.000000 9 H 2.236273 3.849475 1.081071 0.000000 10 H 3.849474 5.170278 1.079944 1.804522 0.000000 11 C 2.951501 3.519940 3.656716 3.417681 4.387872 12 H 3.261348 3.268067 4.074737 4.033049 4.867584 13 H 2.829350 3.436529 4.196601 3.694624 4.985957 14 C 3.417632 4.388011 3.061513 2.951498 3.519838 15 H 3.694475 4.985957 3.163816 2.829428 3.436669 16 H 4.033064 4.867883 3.003594 3.261229 3.267770 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517376 3.099681 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800079 2.4779410 1.7838826 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9922285420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.727835415777E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613177 -0.000002567 0.000105550 2 1 0.000054724 0.000000250 0.000011678 3 6 0.000613190 0.000001566 0.000105521 4 1 0.000054713 -0.000000336 0.000011665 5 6 0.000608713 -0.000009521 0.000116075 6 1 0.000047648 -0.000001481 0.000007673 7 1 0.000055721 -0.000001198 0.000013794 8 6 0.000608911 0.000008482 0.000116114 9 1 0.000047678 0.000001396 0.000007688 10 1 0.000055740 0.000001103 0.000013793 11 6 -0.001178342 0.000019383 -0.000218869 12 1 -0.000062797 -0.000011007 0.000026644 13 1 -0.000138980 -0.000010204 -0.000062588 14 6 -0.001178358 -0.000017416 -0.000218812 15 1 -0.000138960 0.000010429 -0.000062581 16 1 -0.000062777 0.000011120 0.000026653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178358 RMS 0.000305843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011429858 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.05360 # 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 1.350883 0.733028 -0.254821 2 1 0 1.892022 1.183253 -1.092700 3 6 0 1.349670 -0.735161 -0.254845 4 1 0 1.890012 -1.186251 -1.092774 5 6 0 0.759031 1.505228 0.660271 6 1 0 0.209116 1.117685 1.506507 7 1 0 0.781102 2.584362 0.624536 8 6 0 0.756603 -1.506412 0.660260 9 1 0 0.207385 -1.117989 1.506545 10 1 0 0.776890 -2.585580 0.624489 11 6 0 -2.011884 0.665397 -0.421923 12 1 0 -1.589107 1.259798 -1.220888 13 1 0 -2.425634 1.263990 0.377489 14 6 0 -2.013040 -0.662231 -0.421739 15 1 0 -2.427833 -1.259880 0.377838 16 1 0 -1.591301 -1.257588 -1.220540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.468189 2.162512 0.000000 4 H 2.162512 2.369505 1.094338 0.000000 5 C 1.335656 2.111930 2.491111 3.405341 0.000000 6 H 2.133980 3.097152 2.799333 3.858730 1.081070 7 H 2.127289 2.479143 3.480778 4.289098 1.079951 8 C 2.491111 3.405341 1.335655 2.111930 3.011641 9 H 2.799332 3.858730 2.133980 3.097152 2.811007 10 H 3.480778 4.289098 2.127289 2.479144 4.091004 11 C 3.367596 3.994822 3.645480 4.370748 3.091025 12 H 3.139159 3.484330 3.680966 4.254861 3.018733 13 H 3.865724 4.561813 4.318492 5.175921 3.206284 14 C 3.645626 4.370986 3.367640 3.994835 3.681441 15 H 4.318638 5.176150 3.865896 4.562007 4.228675 16 H 3.681252 4.255301 3.139237 3.484387 4.085911 6 7 8 9 10 6 H 0.000000 7 H 1.804490 0.000000 8 C 2.811007 4.091004 0.000000 9 H 2.235675 3.848961 1.081070 0.000000 10 H 3.848960 5.169944 1.079951 1.804490 0.000000 11 C 2.975945 3.546587 3.681358 3.438693 4.409206 12 H 3.269937 3.282979 4.085706 4.039820 4.877530 13 H 2.870191 3.476719 4.228679 3.725772 5.013618 14 C 3.438636 4.409342 3.091002 2.975951 3.546488 15 H 3.725615 5.013614 3.206427 2.870276 3.476862 16 H 4.039828 4.877826 3.018605 3.269824 3.282685 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124277 2.125871 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816110 2.4346508 1.7612267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7259136850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000363 0.000000 -0.000039 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.726235401863E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550855 -0.000002171 0.000097361 2 1 0.000052604 0.000000014 0.000013364 3 6 0.000550842 0.000001276 0.000097316 4 1 0.000052589 -0.000000097 0.000013346 5 6 0.000490151 -0.000006226 0.000069207 6 1 0.000035265 -0.000000715 0.000001238 7 1 0.000044569 -0.000000819 0.000008760 8 6 0.000490328 0.000005385 0.000069250 9 1 0.000035294 0.000000652 0.000001258 10 1 0.000044582 0.000000742 0.000008758 11 6 -0.001001823 0.000027411 -0.000163126 12 1 -0.000051285 -0.000016598 0.000044179 13 1 -0.000120443 -0.000015904 -0.000071014 14 6 -0.001001857 -0.000025740 -0.000163074 15 1 -0.000120414 0.000016094 -0.000071009 16 1 -0.000051256 0.000016696 0.000044186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001857 RMS 0.000259806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020437897 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.31481 # 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 1.362307 0.733025 -0.252727 2 1 0 1.905575 1.183286 -1.089216 3 6 0 1.361093 -0.735176 -0.252753 4 1 0 1.903559 -1.186306 -1.089295 5 6 0 0.768758 1.505075 0.661334 6 1 0 0.216316 1.117457 1.505895 7 1 0 0.791579 2.584224 0.626262 8 6 0 0.766334 -1.506276 0.661324 9 1 0 0.214594 -1.117775 1.505937 10 1 0 0.787370 -2.585460 0.626214 11 6 0 -2.032242 0.665398 -0.424968 12 1 0 -1.595764 1.259793 -1.216620 13 1 0 -2.459666 1.263984 0.367290 14 6 0 -2.033398 -0.662198 -0.424783 15 1 0 -2.461864 -1.259818 0.367641 16 1 0 -1.597957 -1.257572 -1.216270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.468202 2.162551 0.000000 4 H 2.162551 2.369592 1.094344 0.000000 5 C 1.335616 2.111949 2.491012 3.405291 0.000000 6 H 2.133971 3.097181 2.799216 3.858642 1.081074 7 H 2.127273 2.479210 3.480723 4.289117 1.079960 8 C 2.491012 3.405291 1.335616 2.111949 3.011352 9 H 2.799216 3.858642 2.133972 3.097181 2.810658 10 H 3.480723 4.289117 2.127273 2.479210 4.090728 11 C 3.399589 4.026889 3.675050 4.400076 3.119410 12 H 3.155433 3.504491 3.694855 4.271402 3.029495 13 H 3.908173 4.602526 4.356523 5.211841 3.250740 14 C 3.675195 4.400317 3.399631 4.026897 3.705240 15 H 4.356668 5.212073 3.908342 4.602714 4.262371 16 H 3.695140 4.271846 3.155510 3.504542 4.093771 6 7 8 9 10 6 H 0.000000 7 H 1.804462 0.000000 8 C 2.810658 4.090728 0.000000 9 H 2.235233 3.848576 1.081074 0.000000 10 H 3.848576 5.169685 1.079960 1.804462 0.000000 11 C 2.998100 3.572247 3.705162 3.457799 4.429816 12 H 3.273528 3.293894 4.093571 4.042591 4.884807 13 H 2.911833 3.518621 4.262379 3.757786 5.042668 14 C 3.457731 4.429949 3.119391 2.998116 3.572151 15 H 3.757620 5.042661 3.250885 2.911927 3.518765 16 H 4.042591 4.885101 3.029371 3.273423 3.293603 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804193 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099750 2.523804 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842498 2.3929623 1.7389607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4685287718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.724864016434E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495403 -0.000000814 0.000090254 2 1 0.000050032 -0.000000340 0.000015338 3 6 0.000495367 0.000000015 0.000090193 4 1 0.000050015 0.000000259 0.000015313 5 6 0.000392317 -0.000005044 0.000030130 6 1 0.000025359 -0.000000026 -0.000004841 7 1 0.000035508 -0.000000634 0.000004833 8 6 0.000392477 0.000004365 0.000030177 9 1 0.000025386 -0.000000018 -0.000004814 10 1 0.000035518 0.000000572 0.000004829 11 6 -0.000852580 0.000040163 -0.000116512 12 1 -0.000045205 -0.000025347 0.000067527 13 1 -0.000100921 -0.000024855 -0.000086749 14 6 -0.000852639 -0.000038743 -0.000116464 15 1 -0.000100877 0.000025004 -0.000086747 16 1 -0.000045162 0.000025443 0.000067530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852639 RMS 0.000221809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036577560 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.57598 # 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 1.374209 0.733020 -0.250510 2 1 0 1.920670 1.183303 -1.084916 3 6 0 1.372994 -0.735191 -0.250538 4 1 0 1.918647 -1.186347 -1.085001 5 6 0 0.777716 1.504956 0.661683 6 1 0 0.221765 1.117294 1.503932 7 1 0 0.801225 2.584118 0.627199 8 6 0 0.775296 -1.506172 0.661674 9 1 0 0.220052 -1.117622 1.503981 10 1 0 0.797018 -2.585370 0.627150 11 6 0 -2.052272 0.665400 -0.427409 12 1 0 -1.599015 1.259766 -1.209723 13 1 0 -2.496511 1.263990 0.355638 14 6 0 -2.053428 -0.662167 -0.427224 15 1 0 -2.498709 -1.259763 0.355990 16 1 0 -1.601208 -1.257540 -1.209372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.468211 2.162581 0.000000 4 H 2.162581 2.369652 1.094353 0.000000 5 C 1.335584 2.111968 2.490935 3.405251 0.000000 6 H 2.133978 3.097220 2.799141 3.858593 1.081087 7 H 2.127263 2.479269 3.480683 4.289134 1.079969 8 C 2.490935 3.405251 1.335584 2.111968 3.011130 9 H 2.799141 3.858594 2.133978 3.097220 2.810404 10 H 3.480683 4.289134 2.127263 2.479269 4.090518 11 C 3.431710 4.060148 3.704779 4.430529 3.146396 12 H 3.168219 3.522727 3.705770 4.286370 3.034984 13 H 3.953709 4.646848 4.397413 5.251020 3.297316 14 C 3.704924 4.430775 3.431751 4.060149 3.727937 15 H 4.397558 5.251256 3.953876 4.647029 4.297916 16 H 3.706055 4.286820 3.168294 3.522770 4.097744 6 7 8 9 10 6 H 0.000000 7 H 1.804441 0.000000 8 C 2.810404 4.090518 0.000000 9 H 2.234917 3.848297 1.081086 0.000000 10 H 3.848297 5.169490 1.079969 1.804441 0.000000 11 C 3.017537 3.596682 3.727864 3.474607 4.449501 12 H 3.271003 3.299901 4.097548 4.040442 4.888779 13 H 2.954509 3.562520 4.297928 3.790843 5.073326 14 C 3.474528 4.449631 3.146382 3.017565 3.596590 15 H 3.790666 5.073317 3.297464 2.954615 3.562665 16 H 4.040431 4.889071 3.034864 3.270909 3.299611 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804403 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099828 1.082002 1.804403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880916 2.3531438 1.7172426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2227004483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.723676936348E-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=1.32D-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 0.000446656 0.000001680 0.000084746 2 1 0.000047007 -0.000000852 0.000017856 3 6 0.000446596 -0.000002391 0.000084668 4 1 0.000046989 0.000000773 0.000017820 5 6 0.000312564 -0.000006060 -0.000002996 6 1 0.000017811 0.000000650 -0.000010874 7 1 0.000028175 -0.000000636 0.000001766 8 6 0.000312715 0.000005511 -0.000002940 9 1 0.000017837 -0.000000679 -0.000010836 10 1 0.000028182 0.000000586 0.000001761 11 6 -0.000727704 0.000059792 -0.000077583 12 1 -0.000046553 -0.000038692 0.000099333 13 1 -0.000078026 -0.000038514 -0.000112256 14 6 -0.000727803 -0.000058581 -0.000077537 15 1 -0.000077959 0.000038615 -0.000112259 16 1 -0.000046487 0.000038799 0.000099331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727803 RMS 0.000191600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064253880 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.83712 # 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 1.386489 0.733013 -0.248197 2 1 0 1.937242 1.183310 -1.079784 3 6 0 1.385272 -0.735204 -0.248226 4 1 0 1.935208 -1.186380 -1.079878 5 6 0 0.785785 1.504863 0.661264 6 1 0 0.225290 1.117177 1.500511 7 1 0 0.809943 2.584038 0.627326 8 6 0 0.783369 -1.506094 0.661256 9 1 0 0.223591 -1.117513 1.500569 10 1 0 0.805737 -2.585305 0.627275 11 6 0 -2.071762 0.665404 -0.429171 12 1 0 -1.598197 1.259714 -1.199582 13 1 0 -2.536390 1.264008 0.342076 14 6 0 -2.072917 -0.662138 -0.428984 15 1 0 -2.538587 -1.259716 0.342430 16 1 0 -1.600389 -1.257488 -1.199229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.468218 2.162604 0.000000 4 H 2.162604 2.369690 1.094364 0.000000 5 C 1.335559 2.111989 2.490875 3.405222 0.000000 6 H 2.133998 3.097270 2.799100 3.858575 1.081107 7 H 2.127260 2.479328 3.480655 4.289150 1.079978 8 C 2.490875 3.405222 1.335559 2.111989 3.010958 9 H 2.799100 3.858576 2.133998 3.097270 2.810223 10 H 3.480655 4.289150 2.127260 2.479328 4.090358 11 C 3.463643 4.094342 3.734371 4.461875 3.171642 12 H 3.176618 3.538293 3.712932 4.299146 3.034174 13 H 4.002419 4.694846 4.441254 5.293537 3.346152 14 C 3.734518 4.462130 3.463681 4.094333 3.749228 15 H 4.441400 5.293781 4.002582 4.695017 4.335435 16 H 3.713220 4.299604 3.176690 3.538325 4.097053 6 7 8 9 10 6 H 0.000000 7 H 1.804426 0.000000 8 C 2.810223 4.090358 0.000000 9 H 2.234691 3.848095 1.081107 0.000000 10 H 3.848095 5.169344 1.079978 1.804425 0.000000 11 C 3.033845 3.619608 3.749160 3.488744 4.468018 12 H 3.261277 3.300086 4.096861 4.032485 4.888812 13 H 2.998400 3.608571 4.335451 3.825081 5.105719 14 C 3.488649 4.468147 3.171633 3.033890 3.619517 15 H 3.824890 5.105708 3.346303 2.998522 3.608716 16 H 4.032461 4.889103 3.034059 3.261197 3.299797 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804698 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.125883 3.099946 2.523725 1.081215 0.000000 16 H 2.124311 2.517203 3.099946 1.082129 1.804698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933022 2.3155272 1.6962717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9916218491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000414 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.722633483119E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404359 0.000005335 0.000081182 2 1 0.000043554 -0.000001549 0.000021054 3 6 0.000404271 -0.000005964 0.000081077 4 1 0.000043536 0.000001471 0.000021001 5 6 0.000248697 -0.000009067 -0.000031565 6 1 0.000012468 0.000001374 -0.000017032 7 1 0.000022293 -0.000000794 -0.000000643 8 6 0.000248847 0.000008614 -0.000031496 9 1 0.000012490 -0.000001389 -0.000016977 10 1 0.000022297 0.000000752 -0.000000652 11 6 -0.000624687 0.000088373 -0.000045192 12 1 -0.000057854 -0.000058020 0.000141796 13 1 -0.000048891 -0.000058284 -0.000149594 14 6 -0.000624834 -0.000087334 -0.000045144 15 1 -0.000048791 0.000058322 -0.000149602 16 1 -0.000057755 0.000058160 0.000141788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624834 RMS 0.000169730 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105867377 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.09821 # 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 1.398997 0.733006 -0.245821 2 1 0 1.955100 1.183307 -1.073855 3 6 0 1.397776 -0.735217 -0.245854 4 1 0 1.953050 -1.186405 -1.073961 5 6 0 0.792865 1.504791 0.660059 6 1 0 0.226821 1.117095 1.495606 7 1 0 0.817650 2.583977 0.626644 8 6 0 0.790454 -1.506033 0.660054 9 1 0 0.225141 -1.117434 1.495676 10 1 0 0.813443 -2.585258 0.626590 11 6 0 -2.090474 0.665409 -0.430204 12 1 0 -1.592884 1.259634 -1.185628 13 1 0 -2.579232 1.264039 0.326137 14 6 0 -2.091630 -0.662112 -0.430017 15 1 0 -2.581430 -1.259677 0.326492 16 1 0 -1.595075 -1.257415 -1.185273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.468224 2.162621 0.000000 4 H 2.162621 2.369713 1.094378 0.000000 5 C 1.335540 2.112014 2.490830 3.405201 0.000000 6 H 2.134031 3.097332 2.799085 3.858582 1.081135 7 H 2.127264 2.479388 3.480639 4.289169 1.079988 8 C 2.490829 3.405201 1.335539 2.112013 3.010825 9 H 2.799085 3.858582 2.134031 3.097332 2.810094 10 H 3.480639 4.289169 2.127264 2.479388 4.090238 11 C 3.494992 4.129065 3.763460 4.493743 3.194821 12 H 3.179925 3.550565 3.715730 4.309202 3.026295 13 H 4.054064 4.746227 4.487850 5.339151 3.397132 14 C 3.763609 4.494010 3.495027 4.129041 3.768825 15 H 4.487997 5.339405 4.054222 4.746382 4.374861 16 H 3.716021 4.309673 3.179994 3.550581 4.091124 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 2.810095 4.090237 0.000000 9 H 2.234530 3.847951 1.081135 0.000000 10 H 3.847951 5.169237 1.079988 1.804416 0.000000 11 C 3.046740 3.640744 3.768763 3.499945 4.485130 12 H 3.243557 3.293764 4.090936 4.018091 4.884438 13 H 3.043549 3.656686 4.374882 3.860537 5.139806 14 C 3.499831 4.485258 3.194818 3.046807 3.640653 15 H 3.860329 5.139796 3.397286 3.043691 3.656827 16 H 4.018049 4.884729 3.026185 3.243496 3.293475 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805086 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125931 3.100106 2.523717 1.081339 0.000000 16 H 2.124336 2.517050 3.100106 1.082295 1.805086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000003 2.2804508 1.6762625 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7785885139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.721696586349E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368208 0.000009932 0.000079525 2 1 0.000039785 -0.000002398 0.000024819 3 6 0.000368085 -0.000010483 0.000079387 4 1 0.000039772 0.000002318 0.000024742 5 6 0.000198778 -0.000013573 -0.000056327 6 1 0.000009071 0.000002154 -0.000023218 7 1 0.000017650 -0.000001061 -0.000002543 8 6 0.000198937 0.000013191 -0.000056237 9 1 0.000009085 -0.000002158 -0.000023140 10 1 0.000017652 0.000001026 -0.000002554 11 6 -0.000541231 0.000126590 -0.000018492 12 1 -0.000081253 -0.000083788 0.000194832 13 1 -0.000011065 -0.000084622 -0.000198578 14 6 -0.000541446 -0.000125690 -0.000018440 15 1 -0.000010920 0.000084578 -0.000198594 16 1 -0.000081109 0.000083984 0.000194817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541446 RMS 0.000157531 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 = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.169222655 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.35928 # 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 1.411545 0.732998 -0.243418 2 1 0 1.973925 1.183297 -1.067224 3 6 0 1.410320 -0.735230 -0.243455 4 1 0 1.971853 -1.186426 -1.067347 5 6 0 0.798925 1.504735 0.658106 6 1 0 0.226454 1.117039 1.489309 7 1 0 0.824320 2.583934 0.625201 8 6 0 0.796519 -1.505988 0.658103 9 1 0 0.224796 -1.117379 1.489394 10 1 0 0.820112 -2.585226 0.625144 11 6 0 -2.108205 0.665415 -0.430513 12 1 0 -1.583109 1.259524 -1.167472 13 1 0 -2.624584 1.264082 0.307427 14 6 0 -2.109360 -0.662089 -0.430325 15 1 0 -2.626781 -1.259646 0.307784 16 1 0 -1.585301 -1.257319 -1.167117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.468229 2.162636 0.000000 4 H 2.162636 2.369724 1.094393 0.000000 5 C 1.335525 2.112039 2.490795 3.405187 0.000000 6 H 2.134074 3.097403 2.799091 3.858608 1.081170 7 H 2.127274 2.479451 3.480633 4.289191 1.079999 8 C 2.490795 3.405186 1.335525 2.112039 3.010724 9 H 2.799091 3.858609 2.134074 3.097402 2.810009 10 H 3.480633 4.289191 2.127274 2.479450 4.090149 11 C 3.525367 4.163819 3.791677 4.525676 3.215735 12 H 3.177902 3.559263 3.713956 4.316301 3.011138 13 H 4.108019 4.800258 4.536647 5.387228 3.449826 14 C 3.791831 4.525959 3.525396 4.163776 3.786546 15 H 4.536798 5.387496 4.108170 4.800394 4.415879 16 H 3.714252 4.316790 3.177966 3.559259 4.079818 6 7 8 9 10 6 H 0.000000 7 H 1.804413 0.000000 8 C 2.810009 4.090148 0.000000 9 H 2.234419 3.847853 1.081170 0.000000 10 H 3.847854 5.169161 1.079999 1.804412 0.000000 11 C 3.056192 3.659911 3.786489 3.508175 4.500680 12 H 3.217655 3.280771 4.079634 3.997140 4.875556 13 H 3.089803 3.706471 4.415904 3.897097 5.175330 14 C 3.508036 4.500809 3.215739 3.056288 3.659820 15 H 3.896868 5.175322 3.449984 3.089973 3.706609 16 H 3.997077 4.875848 3.011035 3.217620 3.280479 11 12 13 14 15 11 C 0.000000 12 H 1.082497 0.000000 13 H 1.081483 1.805552 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100299 2.523729 1.081483 0.000000 16 H 2.124364 2.516844 3.100299 1.082497 1.805552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082091 2.2481447 1.6573878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5860878453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720833752993E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337847 0.000014878 0.000079266 2 1 0.000035949 -0.000003296 0.000028721 3 6 0.000337681 -0.000015355 0.000079081 4 1 0.000035935 0.000003213 0.000028607 5 6 0.000160949 -0.000018741 -0.000077275 6 1 0.000007206 0.000002923 -0.000028993 7 1 0.000014072 -0.000001370 -0.000004028 8 6 0.000161124 0.000018402 -0.000077156 9 1 0.000007218 -0.000002916 -0.000028878 10 1 0.000014067 0.000001339 -0.000004046 11 6 -0.000475107 0.000172137 0.000003068 12 1 -0.000116886 -0.000114443 0.000254118 13 1 0.000035918 -0.000115959 -0.000254841 14 6 -0.000475401 -0.000171347 0.000003129 15 1 0.000036117 0.000115817 -0.000254866 16 1 -0.000116688 0.000114719 0.000254093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475401 RMS 0.000155784 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.247875065 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.62037 # 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 1.423963 0.732991 -0.241020 2 1 0 1.993329 1.183283 -1.060038 3 6 0 1.422730 -0.735242 -0.241064 4 1 0 1.991224 -1.186442 -1.060187 5 6 0 0.804032 1.504693 0.655505 6 1 0 0.224469 1.117007 1.481835 7 1 0 0.830024 2.583904 0.623102 8 6 0 0.801633 -1.505955 0.655506 9 1 0 0.222843 -1.117345 1.481943 10 1 0 0.825811 -2.585206 0.623038 11 6 0 -2.124863 0.665421 -0.430169 12 1 0 -1.569490 1.259385 -1.145043 13 1 0 -2.671637 1.264135 0.285725 14 6 0 -2.126018 -0.662067 -0.429981 15 1 0 -2.673833 -1.259625 0.286084 16 1 0 -1.571681 -1.257199 -1.144686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.468234 2.162647 0.000000 4 H 2.162647 2.369727 1.094408 0.000000 5 C 1.335514 2.112065 2.490770 3.405177 0.000000 6 H 2.134124 3.097479 2.799114 3.858650 1.081210 7 H 2.127287 2.479511 3.480635 4.289214 1.080010 8 C 2.490770 3.405177 1.335514 2.112064 3.010650 9 H 2.799114 3.858650 2.134124 3.097478 2.809959 10 H 3.480635 4.289214 2.127287 2.479511 4.090087 11 C 3.554506 4.198145 3.818774 4.557246 3.234422 12 H 3.170980 3.564645 3.707978 4.320643 2.989273 13 H 4.163354 4.855875 4.586813 5.436826 3.503552 14 C 3.818935 4.557555 3.554526 4.198072 3.802410 15 H 4.586970 5.437117 4.163495 4.855982 4.457967 16 H 3.708282 4.321159 3.171036 3.564609 4.063588 6 7 8 9 10 6 H 0.000000 7 H 1.804413 0.000000 8 C 2.809959 4.090086 0.000000 9 H 2.234353 3.847795 1.081210 0.000000 10 H 3.847795 5.169113 1.080010 1.804412 0.000000 11 C 3.062523 3.677134 3.802360 3.513710 4.514676 12 H 3.184186 3.261649 4.063411 3.970184 4.862557 13 H 3.136837 3.757292 4.457997 3.934514 5.211847 14 C 3.513535 4.514809 3.234435 3.062659 3.677038 15 H 3.934254 5.211844 3.503715 3.137046 3.757421 16 H 3.970091 4.862853 2.989179 3.184189 3.261352 11 12 13 14 15 11 C 0.000000 12 H 1.082717 0.000000 13 H 1.081631 1.806058 0.000000 14 C 1.327488 2.124386 2.126073 0.000000 15 H 2.126073 3.100501 2.523761 1.081631 0.000000 16 H 2.124385 2.516586 3.100501 1.082717 1.806058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178280 2.2186015 1.6397089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4147312862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720018897471E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.000312766 0.000019378 0.000079574 2 1 0.000032336 -0.000004097 0.000032121 3 6 0.000312546 -0.000019768 0.000079315 4 1 0.000032339 0.000004002 0.000031950 5 6 0.000133413 -0.000023537 -0.000093807 6 1 0.000006403 0.000003574 -0.000033699 7 1 0.000011400 -0.000001647 -0.000005157 8 6 0.000133609 0.000023206 -0.000093641 9 1 0.000006393 -0.000003550 -0.000033525 10 1 0.000011397 0.000001615 -0.000005182 11 6 -0.000424060 0.000219396 0.000019751 12 1 -0.000161650 -0.000146188 0.000311151 13 1 0.000089343 -0.000148495 -0.000309879 14 6 -0.000424434 -0.000218691 0.000019821 15 1 0.000089597 0.000148241 -0.000309912 16 1 -0.000161398 0.000146560 0.000311118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424434 RMS 0.000162502 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332617883 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.88150 # 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 1.436142 0.732984 -0.238645 2 1 0 2.012942 1.183266 -1.052470 3 6 0 1.434898 -0.735255 -0.238697 4 1 0 2.010794 -1.186456 -1.052652 5 6 0 0.808361 1.504664 0.652406 6 1 0 0.221303 1.116998 1.473493 7 1 0 0.834931 2.583888 0.620491 8 6 0 0.805971 -1.505934 0.652412 9 1 0 0.219719 -1.117332 1.473633 10 1 0 0.830711 -2.585199 0.620420 11 6 0 -2.140523 0.665426 -0.429305 12 1 0 -1.553157 1.259222 -1.118620 13 1 0 -2.719411 1.264196 0.261038 14 6 0 -2.141678 -0.662046 -0.429116 15 1 0 -2.721608 -1.259610 0.261397 16 1 0 -1.555347 -1.257059 -1.118262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094424 0.000000 3 C 1.468239 2.162657 0.000000 4 H 2.162657 2.369723 1.094423 0.000000 5 C 1.335504 2.112087 2.490753 3.405172 0.000000 6 H 2.134178 3.097555 2.799151 3.858703 1.081252 7 H 2.127303 2.479567 3.480643 4.289238 1.080023 8 C 2.490753 3.405172 1.335504 2.112087 3.010598 9 H 2.799152 3.858704 2.134178 3.097554 2.809943 10 H 3.480643 4.289238 2.127303 2.479566 4.090049 11 C 3.582380 4.231756 3.844720 4.588188 3.251206 12 H 3.160251 3.567521 3.698739 4.322897 2.962017 13 H 4.219063 4.911926 4.637437 5.486923 3.557552 14 C 3.844890 4.588530 3.582389 4.231646 3.816681 15 H 4.637602 5.487244 4.219192 4.911996 4.500531 16 H 3.699054 4.323447 3.160297 3.567443 4.043451 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 2.809943 4.090049 0.000000 9 H 2.234331 3.847775 1.081251 0.000000 10 H 3.847775 5.169089 1.080023 1.804415 0.000000 11 C 3.066396 3.692681 3.816640 3.517122 4.527330 12 H 3.144517 3.237624 4.043281 3.938384 4.846303 13 H 3.184261 3.808431 4.500568 3.972474 5.248844 14 C 3.516902 4.527468 3.251228 3.066584 3.692578 15 H 3.972174 5.248847 3.557721 3.184519 3.808549 16 H 3.938252 4.846604 2.961933 3.144567 3.237320 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081762 1.806551 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100683 2.523807 1.081762 0.000000 16 H 2.124392 2.516281 3.100683 1.082934 1.806552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286386 2.1915094 1.6231310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2626132259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000333 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719234321727E-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=1.87D-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 0.000292124 0.000022729 0.000079603 2 1 0.000029189 -0.000004669 0.000034440 3 6 0.000291852 -0.000023042 0.000079267 4 1 0.000029201 0.000004561 0.000034212 5 6 0.000114615 -0.000027083 -0.000105090 6 1 0.000006217 0.000004004 -0.000036741 7 1 0.000009533 -0.000001830 -0.000005935 8 6 0.000114837 0.000026748 -0.000104874 9 1 0.000006195 -0.000003966 -0.000036511 10 1 0.000009527 0.000001799 -0.000005967 11 6 -0.000385857 0.000261347 0.000031603 12 1 -0.000209734 -0.000174268 0.000356298 13 1 0.000143865 -0.000177475 -0.000354102 14 6 -0.000386300 -0.000260705 0.000031683 15 1 0.000144169 0.000177111 -0.000354143 16 1 -0.000209433 0.000174739 0.000356258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386300 RMS 0.000172923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419662414 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 1.435776 0.732985 -0.238770 2 1 0 2.012269 1.183269 -1.052762 3 6 0 1.434533 -0.735256 -0.238822 4 1 0 2.010123 -1.186458 -1.052943 5 6 0 0.808311 1.504662 0.652458 6 1 0 0.221586 1.116996 1.473734 7 1 0 0.834853 2.583887 0.620532 8 6 0 0.805921 -1.505931 0.652464 9 1 0 0.220001 -1.117330 1.473873 10 1 0 0.830633 -2.585198 0.620461 11 6 0 -2.140133 0.665427 -0.429242 12 1 0 -1.551808 1.259200 -1.116560 13 1 0 -2.719983 1.264187 0.259092 14 6 0 -2.141288 -0.662047 -0.429053 15 1 0 -2.722179 -1.259601 0.259452 16 1 0 -1.553999 -1.257039 -1.116203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.468241 2.162641 0.000000 4 H 2.162641 2.369728 1.094387 0.000000 5 C 1.335472 2.112009 2.490735 3.405125 0.000000 6 H 2.134102 3.097437 2.799093 3.858609 1.081215 7 H 2.127286 2.479506 3.480634 4.289205 1.080024 8 C 2.490735 3.405124 1.335472 2.112009 3.010594 9 H 2.799093 3.858609 2.134102 3.097437 2.809924 10 H 3.480634 4.289205 2.127286 2.479506 4.090046 11 C 3.581616 4.230767 3.844009 4.587277 3.250802 12 H 3.158018 3.565457 3.696824 4.321186 2.959703 13 H 4.219050 4.911387 4.637423 5.486438 3.558290 14 C 3.844179 4.587619 3.581626 4.230658 3.816338 15 H 4.637588 5.486759 4.219179 4.911458 4.501108 16 H 3.697139 4.321735 3.158065 3.565382 4.041739 6 7 8 9 10 6 H 0.000000 7 H 1.804389 0.000000 8 C 2.809925 4.090045 0.000000 9 H 2.234326 3.847758 1.081214 0.000000 10 H 3.847759 5.169087 1.080024 1.804389 0.000000 11 C 3.066423 3.692297 3.816296 3.517144 4.527017 12 H 3.142415 3.235497 4.041569 3.936692 4.844859 13 H 3.185883 3.809082 4.501144 3.973767 5.249307 14 C 3.516926 4.527155 3.250825 3.066610 3.692195 15 H 3.973468 5.249311 3.558459 3.186139 3.809200 16 H 3.936561 4.845159 2.959620 3.142464 3.235193 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 H 1.080992 1.804737 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516239 3.099602 1.082173 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288447 2.1922849 1.6235258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2739051681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719219503216E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000306732 -0.000000122 0.000059680 2 1 0.000041801 -0.000000053 0.000016416 3 6 0.000306429 -0.000000376 0.000059433 4 1 0.000041698 -0.000000014 0.000016334 5 6 0.000103902 -0.000000627 -0.000083765 6 1 -0.000007370 0.000000025 -0.000018495 7 1 0.000009917 -0.000000022 -0.000006021 8 6 0.000104128 0.000000444 -0.000083616 9 1 -0.000007270 -0.000000015 -0.000018419 10 1 0.000009898 0.000000004 -0.000006040 11 6 -0.000389263 0.000000640 0.000027660 12 1 0.000037591 -0.000000793 0.000063601 13 1 -0.000103267 -0.000000277 -0.000059026 14 6 -0.000389256 0.000000005 0.000027676 15 1 -0.000103264 0.000000437 -0.000059023 16 1 0.000037593 0.000000742 0.000063603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389263 RMS 0.000109886 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 = 0.0007628030 Magnitude of analytic gradient = 0.0007613115 Magnitude of difference = 0.0000048300 Angle between gradients (degrees)= 0.3454 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000896 at pt 63 Maximum DWI gradient std dev = 0.692400137 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.14268 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448065 0.732978 -0.236306 2 1 0 2.032482 1.183247 -1.044706 3 6 0 1.446807 -0.735268 -0.236369 4 1 0 2.030279 -1.186468 -1.044932 5 6 0 0.812189 1.504646 0.648982 6 1 0 0.217501 1.117012 1.464632 7 1 0 0.839307 2.583884 0.617531 8 6 0 0.809808 -1.505922 0.648996 9 1 0 0.215970 -1.117341 1.464812 10 1 0 0.835076 -2.585203 0.617450 11 6 0 -2.155440 0.665432 -0.428080 12 1 0 -1.535613 1.259042 -1.088807 13 1 0 -2.766924 1.264262 0.233634 14 6 0 -2.156595 -0.662027 -0.427890 15 1 0 -2.769119 -1.259603 0.233995 16 1 0 -1.537802 -1.256903 -1.088448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094439 0.000000 3 C 1.468246 2.162666 0.000000 4 H 2.162665 2.369716 1.094438 0.000000 5 C 1.335495 2.112106 2.490743 3.405171 0.000000 6 H 2.134236 3.097632 2.799204 3.858770 1.081295 7 H 2.127318 2.479614 3.480657 4.289261 1.080037 8 C 2.490743 3.405170 1.335495 2.112106 3.010569 9 H 2.799204 3.858770 2.134235 3.097630 2.809960 10 H 3.480657 4.289260 2.127318 2.479613 4.090034 11 C 3.609237 4.264629 3.869742 4.618472 3.266675 12 H 3.147354 3.569173 3.687649 4.324122 2.931281 13 H 4.274253 4.967395 4.687703 5.536603 3.611142 14 C 3.869925 4.618860 3.609232 4.264469 3.829857 15 H 4.687879 5.536964 4.274366 4.967417 4.543023 16 H 3.687977 4.324717 3.147385 3.569042 4.020855 6 7 8 9 10 6 H 0.000000 7 H 1.804422 0.000000 8 C 2.809960 4.090034 0.000000 9 H 2.234354 3.847793 1.081294 0.000000 10 H 3.847793 5.169089 1.080037 1.804421 0.000000 11 C 3.068735 3.707058 3.829826 3.519220 4.539047 12 H 3.100586 3.210458 4.020695 3.903359 4.828012 13 H 3.231691 3.859233 4.543067 4.010672 5.285839 14 C 3.518942 4.539193 3.266709 3.068990 3.706944 15 H 4.010320 5.285853 3.611318 3.232013 3.859336 16 H 3.903176 4.828319 2.931210 3.100698 3.210143 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.081839 1.806932 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100793 2.523867 1.081839 0.000000 16 H 2.124367 2.515946 3.100793 1.083106 1.806932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403321 2.1662647 1.6074020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1253665225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718471118597E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000274522 0.000024939 0.000079077 2 1 0.000026369 -0.000005010 0.000035593 3 6 0.000274186 -0.000025165 0.000078637 4 1 0.000026397 0.000004884 0.000035290 5 6 0.000103454 -0.000029339 -0.000110742 6 1 0.000006582 0.000004224 -0.000038074 7 1 0.000008364 -0.000001933 -0.000006354 8 6 0.000103705 0.000028976 -0.000110463 9 1 0.000006538 -0.000004169 -0.000037771 10 1 0.000008356 0.000001899 -0.000006397 11 6 -0.000358273 0.000285461 0.000038455 12 1 -0.000247077 -0.000190113 0.000374653 13 1 0.000186023 -0.000194257 -0.000372511 14 6 -0.000358746 -0.000284865 0.000038544 15 1 0.000186353 0.000193810 -0.000372553 16 1 -0.000246751 0.000190660 0.000374616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374653 RMS 0.000179061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.461818773 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 1.447625 0.732979 -0.236464 2 1 0 2.031662 1.183250 -1.045084 3 6 0 1.446367 -0.735269 -0.236527 4 1 0 2.029461 -1.186470 -1.045309 5 6 0 0.812145 1.504644 0.649058 6 1 0 0.217865 1.117010 1.464953 7 1 0 0.839232 2.583883 0.617592 8 6 0 0.809764 -1.505920 0.649071 9 1 0 0.216332 -1.117339 1.465132 10 1 0 0.835001 -2.585201 0.617511 11 6 0 -2.154987 0.665432 -0.428008 12 1 0 -1.534222 1.259018 -1.086513 13 1 0 -2.767416 1.264251 0.231462 14 6 0 -2.156142 -0.662028 -0.427818 15 1 0 -2.769612 -1.259592 0.231823 16 1 0 -1.536411 -1.256881 -1.086154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.468248 2.162648 0.000000 4 H 2.162648 2.369722 1.094399 0.000000 5 C 1.335460 2.112021 2.490724 3.405119 0.000000 6 H 2.134153 3.097504 2.799141 3.858668 1.081255 7 H 2.127299 2.479547 3.480647 4.289225 1.080038 8 C 2.490724 3.405118 1.335460 2.112021 3.010564 9 H 2.799141 3.858668 2.134153 3.097504 2.809940 10 H 3.480647 4.289224 2.127299 2.479547 4.090031 11 C 3.608332 4.263443 3.868899 4.617381 3.266224 12 H 3.144950 3.566929 3.685589 4.322262 2.928818 13 H 4.274082 4.966617 4.687544 5.535902 3.611846 14 C 3.869081 4.617766 3.608328 4.263285 3.829471 15 H 4.687719 5.536262 4.274195 4.966640 4.543574 16 H 3.685916 4.322854 3.144982 3.566800 4.019041 6 7 8 9 10 6 H 0.000000 7 H 1.804393 0.000000 8 C 2.809941 4.090030 0.000000 9 H 2.234350 3.847776 1.081254 0.000000 10 H 3.847776 5.169086 1.080038 1.804393 0.000000 11 C 3.068820 3.706627 3.829440 3.519291 4.538696 12 H 3.098379 3.208196 4.018881 3.901590 4.826483 13 H 3.233433 3.859850 4.543618 4.012066 5.286278 14 C 3.519015 4.538842 3.266258 3.069072 3.706514 15 H 4.011716 5.286291 3.612022 3.233752 3.859952 16 H 3.901408 4.826789 2.928747 3.098490 3.207881 11 12 13 14 15 11 C 0.000000 12 H 1.082276 0.000000 13 H 1.080997 1.804952 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515900 3.099612 1.082276 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405142 2.1671450 1.6078609 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1379446770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718453648701E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291000 -0.000000065 0.000057258 2 1 0.000040116 -0.000000061 0.000016209 3 6 0.000290617 -0.000000406 0.000056944 4 1 0.000039986 -0.000000004 0.000016104 5 6 0.000091317 -0.000000378 -0.000086974 6 1 -0.000007951 0.000000079 -0.000018671 7 1 0.000008751 0.000000001 -0.000006384 8 6 0.000091587 0.000000216 -0.000086787 9 1 -0.000007829 -0.000000068 -0.000018575 10 1 0.000008725 -0.000000016 -0.000006408 11 6 -0.000362033 0.000000814 0.000033252 12 1 0.000037664 -0.000000949 0.000068676 13 1 -0.000098802 -0.000000424 -0.000063301 14 6 -0.000362019 -0.000000214 0.000033274 15 1 -0.000098798 0.000000575 -0.000063297 16 1 0.000037668 0.000000899 0.000068679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362033 RMS 0.000103724 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 = 0.0007208235 Magnitude of analytic gradient = 0.0007186203 Magnitude of difference = 0.0000063723 Angle between gradients (degrees)= 0.4760 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765180779 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.40388 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459770 0.732972 -0.233988 2 1 0 2.051769 1.183227 -1.036880 3 6 0 1.458494 -0.735282 -0.234066 4 1 0 2.049494 -1.186479 -1.037164 5 6 0 0.815789 1.504637 0.645410 6 1 0 0.213557 1.117049 1.455582 7 1 0 0.843419 2.583891 0.614388 8 6 0 0.813420 -1.505920 0.645431 9 1 0 0.212093 -1.117373 1.455814 10 1 0 0.839173 -2.585217 0.614293 11 6 0 -2.169927 0.665437 -0.426681 12 1 0 -1.518117 1.258854 -1.056337 13 1 0 -2.813549 1.264329 0.203861 14 6 0 -2.171080 -0.662008 -0.426490 15 1 0 -2.815742 -1.259599 0.204224 16 1 0 -1.520304 -1.256738 -1.055976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094453 0.000000 3 C 1.468254 2.162674 0.000000 4 H 2.162674 2.369708 1.094452 0.000000 5 C 1.335485 2.112120 2.490740 3.405171 0.000000 6 H 2.134294 3.097703 2.799269 3.858845 1.081335 7 H 2.127330 2.479648 3.480675 4.289281 1.080053 8 C 2.490740 3.405171 1.335485 2.112119 3.010558 9 H 2.799269 3.858846 2.134293 3.097702 2.810007 10 H 3.480675 4.289281 2.127330 2.479647 4.090039 11 C 3.635435 4.296878 3.894169 4.648203 3.281483 12 H 3.133787 3.570740 3.675992 4.325259 2.898874 13 H 4.328430 5.021686 4.737148 5.585319 3.663987 14 C 3.894368 4.648648 3.635410 4.296654 3.842487 15 H 4.737339 5.585732 4.328522 5.021644 4.585157 16 H 3.676336 4.325910 3.133798 3.570538 3.997153 6 7 8 9 10 6 H 0.000000 7 H 1.804428 0.000000 8 C 2.810008 4.090039 0.000000 9 H 2.234422 3.847847 1.081334 0.000000 10 H 3.847848 5.169109 1.080053 1.804426 0.000000 11 C 3.070482 3.720826 3.842470 3.520826 4.550281 12 H 3.054266 3.181807 3.997006 3.866650 4.808815 13 H 3.279004 3.909372 4.585212 4.049000 5.322578 14 C 3.520473 4.550439 3.281531 3.070821 3.720697 15 H 4.048581 5.322604 3.664172 3.279405 3.909453 16 H 3.866401 4.809130 2.898818 3.054458 3.181475 11 12 13 14 15 11 C 0.000000 12 H 1.083267 0.000000 13 H 1.081899 1.807283 0.000000 14 C 1.327445 2.124330 2.126236 0.000000 15 H 2.126236 3.100879 2.523929 1.081898 0.000000 16 H 2.124330 2.515593 3.100879 1.083267 1.807283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525760 2.1422021 1.5922271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9974704110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000335 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717731442640E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000259155 0.000025376 0.000077178 2 1 0.000024076 -0.000005015 0.000035095 3 6 0.000258747 -0.000025511 0.000076619 4 1 0.000024119 0.000004867 0.000034705 5 6 0.000098615 -0.000029595 -0.000109912 6 1 0.000007128 0.000004153 -0.000037223 7 1 0.000007805 -0.000001899 -0.000006388 8 6 0.000098895 0.000029185 -0.000109561 9 1 0.000007064 -0.000004079 -0.000036836 10 1 0.000007795 0.000001860 -0.000006443 11 6 -0.000339303 0.000303347 0.000040260 12 1 -0.000283790 -0.000201703 0.000380788 13 1 0.000226290 -0.000206957 -0.000379686 14 6 -0.000339782 -0.000302784 0.000040364 15 1 0.000226636 0.000206426 -0.000379722 16 1 -0.000283450 0.000202330 0.000380762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380788 RMS 0.000184032 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 = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.511335620 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 1.459269 0.732973 -0.234175 2 1 0 2.050829 1.183230 -1.037334 3 6 0 1.457994 -0.735282 -0.234252 4 1 0 2.048557 -1.186481 -1.037616 5 6 0 0.815748 1.504635 0.645509 6 1 0 0.213987 1.117047 1.455977 7 1 0 0.843344 2.583890 0.614467 8 6 0 0.813379 -1.505918 0.645530 9 1 0 0.212520 -1.117372 1.456209 10 1 0 0.839099 -2.585216 0.614373 11 6 0 -2.169420 0.665437 -0.426605 12 1 0 -1.516704 1.258831 -1.053825 13 1 0 -2.813963 1.264316 0.201465 14 6 0 -2.170573 -0.662009 -0.426414 15 1 0 -2.816156 -1.259586 0.201829 16 1 0 -1.518891 -1.256716 -1.053464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.468256 2.162657 0.000000 4 H 2.162657 2.369713 1.094413 0.000000 5 C 1.335449 2.112034 2.490721 3.405119 0.000000 6 H 2.134211 3.097575 2.799206 3.858744 1.081296 7 H 2.127310 2.479579 3.480664 4.289245 1.080054 8 C 2.490720 3.405119 1.335449 2.112034 3.010554 9 H 2.799206 3.858744 2.134211 3.097575 2.809989 10 H 3.480664 4.289244 2.127311 2.479579 4.090036 11 C 3.634415 4.295532 3.893218 4.646963 3.280992 12 H 3.131257 3.568372 3.673828 4.323298 2.896289 13 H 4.328120 5.020697 4.736862 5.584428 3.664659 14 C 3.893416 4.647405 3.634391 4.295312 3.842067 15 H 4.737051 5.584839 4.328213 5.020658 4.585684 16 H 3.674171 4.323945 3.131269 3.568175 3.995260 6 7 8 9 10 6 H 0.000000 7 H 1.804400 0.000000 8 C 2.809990 4.090036 0.000000 9 H 2.234420 3.847832 1.081295 0.000000 10 H 3.847833 5.169108 1.080054 1.804399 0.000000 11 C 3.070618 3.720355 3.842049 3.520941 4.549897 12 H 3.051967 3.179436 3.995113 3.864819 4.807222 13 H 3.280848 3.909954 4.585739 4.050483 5.322993 14 C 3.520592 4.550054 3.281039 3.070953 3.720227 15 H 4.050067 5.323019 3.664843 3.281245 3.910036 16 H 3.864571 4.807536 2.896232 3.052155 3.179104 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805177 0.000000 14 C 1.327446 2.123868 2.125773 0.000000 15 H 2.125773 3.099623 2.523903 1.081002 0.000000 16 H 2.123867 2.515548 3.099623 1.082386 1.805177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527301 2.1431623 1.5927364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0110222709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717711896981E-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 0.000276336 -0.000000010 0.000055057 2 1 0.000038027 -0.000000066 0.000015648 3 6 0.000275853 -0.000000436 0.000054656 4 1 0.000037865 0.000000005 0.000015515 5 6 0.000086269 -0.000000178 -0.000085155 6 1 -0.000007411 0.000000129 -0.000018052 7 1 0.000008199 0.000000019 -0.000006348 8 6 0.000086590 0.000000024 -0.000084925 9 1 -0.000007260 -0.000000119 -0.000017931 10 1 0.000008164 -0.000000034 -0.000006380 11 6 -0.000343297 0.000001031 0.000033649 12 1 0.000034344 -0.000001098 0.000071044 13 1 -0.000092384 -0.000000607 -0.000065763 14 6 -0.000343268 -0.000000462 0.000033692 15 1 -0.000092378 0.000000746 -0.000065757 16 1 0.000034352 0.000001055 0.000071051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343297 RMS 0.000098778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006872491 Magnitude of analytic gradient = 0.0006843571 Magnitude of difference = 0.0000079313 Angle between gradients (degrees)= 0.6170 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001141 at pt 92 Maximum DWI gradient std dev = 0.821720953 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.66506 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471367 0.732967 -0.231668 2 1 0 2.070726 1.183208 -1.029107 3 6 0 1.470068 -0.735296 -0.231765 4 1 0 2.068356 -1.186490 -1.029467 5 6 0 0.819475 1.504636 0.641863 6 1 0 0.209973 1.117107 1.446659 7 1 0 0.847572 2.583906 0.611226 8 6 0 0.817122 -1.505926 0.641896 9 1 0 0.208597 -1.117426 1.446960 10 1 0 0.843306 -2.585239 0.611113 11 6 0 -2.184397 0.665442 -0.425305 12 1 0 -1.502097 1.258670 -1.022186 13 1 0 -2.858695 1.264393 0.172284 14 6 0 -2.185549 -0.661989 -0.425112 15 1 0 -2.860885 -1.259594 0.172652 16 1 0 -1.504280 -1.256574 -1.021819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.468264 2.162683 0.000000 4 H 2.162683 2.369699 1.094465 0.000000 5 C 1.335475 2.112128 2.490742 3.405174 0.000000 6 H 2.134352 3.097771 2.799346 3.858930 1.081373 7 H 2.127337 2.479668 3.480695 4.289298 1.080070 8 C 2.490741 3.405174 1.335474 2.112127 3.010563 9 H 2.799346 3.858931 2.134350 3.097768 2.810082 10 H 3.480695 4.289297 2.127337 2.479667 4.090061 11 C 3.661512 4.328825 3.918499 4.677667 3.296414 12 H 3.121342 3.573627 3.665301 4.327470 2.866925 13 H 4.381214 5.074359 4.785415 5.632661 3.715799 14 C 3.918719 4.678187 3.661460 4.328516 3.855239 15 H 4.785623 5.633142 4.381278 5.074234 4.626682 16 H 3.665664 4.328193 3.121323 3.573331 3.973910 6 7 8 9 10 6 H 0.000000 7 H 1.804434 0.000000 8 C 2.810084 4.090060 0.000000 9 H 2.234533 3.847934 1.081371 0.000000 10 H 3.847936 5.169147 1.080070 1.804432 0.000000 11 C 3.072663 3.734667 3.855239 3.522842 4.561586 12 H 3.007726 3.153606 3.973781 3.830011 4.790012 13 H 3.326026 3.958560 4.626752 4.087315 5.358829 14 C 3.522390 4.561759 3.296478 3.073111 3.734516 15 H 4.086805 5.358871 3.715994 3.326529 3.958612 16 H 3.829674 4.790337 2.866885 3.008019 3.153248 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807525 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515245 3.100903 1.083383 1.807525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650009 2.1185280 1.5772346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8723460945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717021457679E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244440 0.000024505 0.000073989 2 1 0.000021989 -0.000004773 0.000033248 3 6 0.000243947 -0.000024537 0.000073278 4 1 0.000022049 0.000004599 0.000032754 5 6 0.000098927 -0.000028411 -0.000103062 6 1 0.000007930 0.000003871 -0.000034638 7 1 0.000007734 -0.000001788 -0.000006045 8 6 0.000099241 0.000027934 -0.000102628 9 1 0.000007840 -0.000003776 -0.000034153 10 1 0.000007719 0.000001743 -0.000006116 11 6 -0.000326370 0.000305815 0.000037131 12 1 -0.000307178 -0.000202838 0.000365930 13 1 0.000252529 -0.000209136 -0.000366427 14 6 -0.000326809 -0.000305276 0.000037254 15 1 0.000252866 0.000208540 -0.000366444 16 1 -0.000306853 0.000203528 0.000365930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366444 RMS 0.000182847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552775699 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 1.470829 0.732969 -0.231876 2 1 0 2.069715 1.183211 -1.029617 3 6 0 1.469530 -0.735296 -0.231973 4 1 0 2.067350 -1.186492 -1.029974 5 6 0 0.819433 1.504635 0.641975 6 1 0 0.210438 1.117107 1.447104 7 1 0 0.847493 2.583906 0.611312 8 6 0 0.817079 -1.505924 0.642007 9 1 0 0.209056 -1.117426 1.447403 10 1 0 0.843228 -2.585239 0.611200 11 6 0 -2.183852 0.665442 -0.425220 12 1 0 -1.500670 1.258649 -1.019495 13 1 0 -2.859056 1.264379 0.169717 14 6 0 -2.185004 -0.661990 -0.425027 15 1 0 -2.861246 -1.259581 0.170086 16 1 0 -1.502852 -1.256555 -1.019128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.468265 2.162667 0.000000 4 H 2.162667 2.369704 1.094428 0.000000 5 C 1.335440 2.112045 2.490723 3.405125 0.000000 6 H 2.134273 3.097648 2.799287 3.858835 1.081336 7 H 2.127319 2.479601 3.480684 4.289263 1.080071 8 C 2.490723 3.405124 1.335440 2.112045 3.010560 9 H 2.799287 3.858835 2.134273 3.097648 2.810068 10 H 3.480684 4.289262 2.127319 2.479601 4.090059 11 C 3.660415 4.327379 3.917476 4.676335 3.295887 12 H 3.118732 3.571196 3.663073 4.325459 2.864240 13 H 4.380819 5.073240 4.785051 5.631652 3.716454 14 C 3.917695 4.676850 3.660364 4.327076 3.854789 15 H 4.785258 5.632130 4.380884 5.073120 4.627198 16 H 3.663434 4.326177 3.118715 3.570906 3.971957 6 7 8 9 10 6 H 0.000000 7 H 1.804408 0.000000 8 C 2.810069 4.090059 0.000000 9 H 2.234533 3.847923 1.081335 0.000000 10 H 3.847925 5.169147 1.080071 1.804407 0.000000 11 C 3.072820 3.734161 3.854788 3.522974 4.561174 12 H 3.005335 3.151144 3.971828 3.828118 4.788372 13 H 3.327942 3.959124 4.627267 4.088862 5.359232 14 C 3.522527 4.561346 3.295950 3.073263 3.734012 15 H 4.088356 5.359274 3.716648 3.328439 3.959177 16 H 3.827785 4.788695 2.864199 3.005622 3.150788 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805401 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099637 2.523960 1.081007 0.000000 16 H 2.123808 2.515206 3.099637 1.082495 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651315 2.1195360 1.5777756 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8863712556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717001743913E-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 0.000261424 0.000000033 0.000052676 2 1 0.000035443 -0.000000065 0.000014679 3 6 0.000260821 -0.000000452 0.000052171 4 1 0.000035243 0.000000009 0.000014512 5 6 0.000087277 -0.000000042 -0.000078433 6 1 -0.000005903 0.000000166 -0.000016637 7 1 0.000008136 0.000000032 -0.000005921 8 6 0.000087658 -0.000000117 -0.000078156 9 1 -0.000005719 -0.000000159 -0.000016487 10 1 0.000008092 -0.000000045 -0.000005962 11 6 -0.000330367 0.000001272 0.000029320 12 1 0.000028225 -0.000001214 0.000070069 13 1 -0.000084133 -0.000000801 -0.000065666 14 6 -0.000330312 -0.000000724 0.000029403 15 1 -0.000084122 0.000000926 -0.000065653 16 1 0.000028238 0.000001182 0.000070083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330367 RMS 0.000094356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006570394 Magnitude of analytic gradient = 0.0006537146 Magnitude of difference = 0.0000090635 Angle between gradients (degrees)= 0.7371 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855731139 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 9.92618 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482948 0.732964 -0.229336 2 1 0 2.089260 1.183191 -1.021524 3 6 0 1.481616 -0.735310 -0.229459 4 1 0 2.086768 -1.186502 -1.021986 5 6 0 0.823540 1.504640 0.638512 6 1 0 0.207221 1.117181 1.438177 7 1 0 0.852048 2.583927 0.608205 8 6 0 0.821206 -1.505937 0.638559 9 1 0 0.205958 -1.117497 1.438569 10 1 0 0.847755 -2.585268 0.608067 11 6 0 -2.199225 0.665447 -0.424128 12 1 0 -1.488646 1.258503 -0.987366 13 1 0 -2.902019 1.264449 0.139570 14 6 0 -2.200373 -0.661969 -0.423930 15 1 0 -2.904202 -1.259585 0.139948 16 1 0 -1.490820 -1.256423 -0.986988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094478 0.000000 3 C 1.468275 2.162694 0.000000 4 H 2.162693 2.369694 1.094477 0.000000 5 C 1.335463 2.112131 2.490746 3.405179 0.000000 6 H 2.134408 3.097831 2.799431 3.859022 1.081405 7 H 2.127339 2.479672 3.480714 4.289311 1.080088 8 C 2.490746 3.405179 1.335463 2.112130 3.010578 9 H 2.799431 3.859022 2.134406 3.097828 2.810178 10 H 3.480714 4.289310 2.127339 2.479671 4.090093 11 C 3.687939 4.360739 3.943173 4.707110 3.312183 12 H 3.111457 3.578861 3.656798 4.331608 2.837298 13 H 4.432437 5.125194 4.832337 5.678412 3.766487 14 C 3.943419 4.707727 3.687851 4.360319 3.868724 15 H 4.832567 5.678982 4.432463 5.124960 4.667501 16 H 3.657183 4.332422 3.111396 3.578442 3.952465 6 7 8 9 10 6 H 0.000000 7 H 1.804438 0.000000 8 C 2.810180 4.090092 0.000000 9 H 2.234678 3.848048 1.081403 0.000000 10 H 3.848050 5.169196 1.080088 1.804436 0.000000 11 C 3.076236 3.749206 3.868748 3.526108 4.573474 12 H 2.962970 3.127530 3.952363 3.795025 4.772709 13 H 3.372750 4.006702 4.667594 4.125601 5.394499 14 C 3.525525 4.573666 3.312266 3.076822 3.749024 15 H 4.124969 5.394559 3.766692 3.373381 4.006713 16 H 3.794570 4.773045 2.837274 2.963390 3.127133 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.126247 3.100872 2.524036 1.081887 0.000000 16 H 2.124201 2.514927 3.100873 1.083455 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772212 2.0945721 1.5621130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7438158938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716351088525E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229402 0.000022346 0.000069183 2 1 0.000020108 -0.000004299 0.000030110 3 6 0.000228801 -0.000022263 0.000068290 4 1 0.000020185 0.000004093 0.000029494 5 6 0.000102374 -0.000025839 -0.000090945 6 1 0.000008715 0.000003400 -0.000030563 7 1 0.000007987 -0.000001607 -0.000005369 8 6 0.000102728 0.000025279 -0.000090419 9 1 0.000008602 -0.000003283 -0.000029964 10 1 0.000007966 0.000001555 -0.000005460 11 6 -0.000316463 0.000295157 0.000029882 12 1 -0.000316220 -0.000195178 0.000335258 13 1 0.000264131 -0.000202245 -0.000337427 14 6 -0.000316801 -0.000294634 0.000030035 15 1 0.000264427 0.000201591 -0.000337408 16 1 -0.000315941 0.000195927 0.000335303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337427 RMS 0.000175909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579851254 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 1.482405 0.732965 -0.229553 2 1 0 2.088248 1.183193 -1.022053 3 6 0 1.481076 -0.735311 -0.229676 4 1 0 2.085762 -1.186503 -1.022511 5 6 0 0.823490 1.504640 0.638621 6 1 0 0.207678 1.117183 1.438632 7 1 0 0.851961 2.583928 0.608286 8 6 0 0.821155 -1.505936 0.638667 9 1 0 0.206408 -1.117500 1.439020 10 1 0 0.847669 -2.585269 0.608148 11 6 0 -2.198670 0.665447 -0.424032 12 1 0 -1.487242 1.258487 -0.984563 13 1 0 -2.902339 1.264435 0.136906 14 6 0 -2.199818 -0.661970 -0.423833 15 1 0 -2.904522 -1.259572 0.137285 16 1 0 -1.489416 -1.256408 -0.984186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.468276 2.162678 0.000000 4 H 2.162679 2.369698 1.094444 0.000000 5 C 1.335432 2.112056 2.490730 3.405135 0.000000 6 H 2.134337 3.097721 2.799379 3.858937 1.081372 7 H 2.127322 2.479610 3.480705 4.289279 1.080089 8 C 2.490730 3.405134 1.335432 2.112056 3.010577 9 H 2.799379 3.858937 2.134337 3.097720 2.810168 10 H 3.480705 4.289278 2.127322 2.479611 4.090094 11 C 3.686827 4.359284 3.942134 4.705768 3.311635 12 H 3.108861 3.576479 3.654585 4.329639 2.834572 13 H 4.432012 5.124036 4.831944 5.677367 3.767123 14 C 3.942379 4.706379 3.686740 4.358870 3.868255 15 H 4.832173 5.677933 4.432040 5.123807 4.668006 16 H 3.654968 4.330447 3.108802 3.576067 3.950496 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 2.810169 4.090093 0.000000 9 H 2.234683 3.848042 1.081371 0.000000 10 H 3.848044 5.169199 1.080089 1.804415 0.000000 11 C 3.076376 3.748679 3.868278 3.526225 4.573044 12 H 2.960506 3.125033 3.950394 3.793088 4.771059 13 H 3.374667 4.007247 4.668097 4.127156 5.394891 14 C 3.525648 4.573235 3.311716 3.076955 3.748499 15 H 4.126530 5.394951 3.767327 3.375290 4.007259 16 H 3.792638 4.771393 2.834547 2.960919 3.124639 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805611 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514896 3.099652 1.082599 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773415 2.0955805 1.5626570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7577358011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000193 0.000003 -0.000241 Rot= 0.999975 0.000004 0.007127 0.000001 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716332881701E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.000245244 0.000000055 0.000049747 2 1 0.000032373 -0.000000058 0.000013308 3 6 0.000244495 -0.000000445 0.000049106 4 1 0.000032127 0.000000007 0.000013101 5 6 0.000092231 0.000000021 -0.000067638 6 1 -0.000003710 0.000000183 -0.000014547 7 1 0.000008398 0.000000034 -0.000005156 8 6 0.000092688 -0.000000193 -0.000067309 9 1 -0.000003487 -0.000000177 -0.000014359 10 1 0.000008342 -0.000000052 -0.000005211 11 6 -0.000320208 0.000001443 0.000021403 12 1 0.000020486 -0.000001246 0.000065787 13 1 -0.000074697 -0.000000937 -0.000062810 14 6 -0.000320109 -0.000000909 0.000021550 15 1 -0.000074678 0.000001047 -0.000062787 16 1 0.000020505 0.000001228 0.000065814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320208 RMS 0.000089972 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 = 0.0006266125 Magnitude of analytic gradient = 0.0006233420 Magnitude of difference = 0.0000093168 Angle between gradients (degrees)= 0.7998 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872788379 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.18722 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494571 0.732960 -0.226993 2 1 0 2.107282 1.183177 -1.014266 3 6 0 1.493198 -0.735326 -0.227153 4 1 0 2.104624 -1.186516 -1.014864 5 6 0 0.828213 1.504644 0.635503 6 1 0 0.205676 1.117264 1.430409 7 1 0 0.857077 2.583948 0.605472 8 6 0 0.825905 -1.505950 0.635567 9 1 0 0.204562 -1.117580 1.430922 10 1 0 0.852746 -2.585299 0.605298 11 6 0 -2.214699 0.665453 -0.423298 12 1 0 -1.478547 1.258364 -0.952896 13 1 0 -2.943299 1.264495 0.106462 14 6 0 -2.215841 -0.661950 -0.423090 15 1 0 -2.945470 -1.259570 0.106858 16 1 0 -1.480707 -1.256292 -0.952498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094490 0.000000 3 C 1.468287 2.162706 0.000000 4 H 2.162706 2.369695 1.094488 0.000000 5 C 1.335451 2.112130 2.490752 3.405185 0.000000 6 H 2.134461 3.097884 2.799520 3.859115 1.081431 7 H 2.127335 2.479662 3.480732 4.289320 1.080107 8 C 2.490752 3.405184 1.335450 2.112128 3.010595 9 H 2.799519 3.859115 2.134459 3.097880 2.810284 10 H 3.480732 4.289319 2.127335 2.479661 4.090129 11 C 3.715074 4.392812 3.968520 4.736697 3.329357 12 H 3.105223 3.587141 3.651406 4.338247 2.811548 13 H 4.482010 5.174071 4.877816 5.722443 3.816000 14 C 3.968801 4.737443 3.714935 4.392242 3.883428 15 H 4.878073 5.723131 4.481982 5.173688 4.707550 16 H 3.651817 4.339181 3.105100 3.586553 3.933908 6 7 8 9 10 6 H 0.000000 7 H 1.804441 0.000000 8 C 2.810286 4.090128 0.000000 9 H 2.234844 3.848176 1.081428 0.000000 10 H 3.848179 5.169249 1.080107 1.804438 0.000000 11 C 3.081976 3.764943 3.883485 3.531312 4.586352 12 H 2.921755 3.104967 3.933845 3.763051 4.757798 13 H 3.419145 4.053742 4.707676 4.163833 5.429522 14 C 3.530552 4.586569 3.329460 3.082744 3.764715 15 H 4.163033 5.429605 3.816216 3.419943 4.053695 16 H 3.762433 4.758146 2.811537 2.922339 3.104512 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807699 0.000000 14 C 1.327404 2.124124 2.126220 0.000000 15 H 2.126219 3.100795 2.524066 1.081829 0.000000 16 H 2.124124 2.514657 3.100796 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888734 2.0698576 1.5466451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6069382612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000387 0.000002 -0.000406 Rot= 0.999969 0.000005 0.007863 0.000001 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715728820052E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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 0.000213228 0.000019248 0.000062824 2 1 0.000018361 -0.000003668 0.000026059 3 6 0.000212486 -0.000019033 0.000061704 4 1 0.000018453 0.000003426 0.000025293 5 6 0.000106501 -0.000022290 -0.000075404 6 1 0.000009278 0.000002821 -0.000025611 7 1 0.000008356 -0.000001387 -0.000004466 8 6 0.000106908 0.000021625 -0.000074769 9 1 0.000009146 -0.000002679 -0.000024878 10 1 0.000008325 0.000001331 -0.000004580 11 6 -0.000306162 0.000273231 0.000020148 12 1 -0.000309845 -0.000180124 0.000293921 13 1 0.000260363 -0.000187444 -0.000297350 14 6 -0.000306337 -0.000272720 0.000020351 15 1 0.000260584 0.000186736 -0.000297273 16 1 -0.000309644 0.000180928 0.000294030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309845 RMS 0.000163784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587747879 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 1.494055 0.732961 -0.227209 2 1 0 2.106330 1.183179 -1.014779 3 6 0 1.492684 -0.735326 -0.227367 4 1 0 2.103681 -1.186517 -1.015372 5 6 0 0.828154 1.504646 0.635598 6 1 0 0.206089 1.117268 1.430838 7 1 0 0.856980 2.583950 0.605536 8 6 0 0.825844 -1.505951 0.635661 9 1 0 0.204967 -1.117585 1.431346 10 1 0 0.852652 -2.585301 0.605363 11 6 0 -2.214159 0.665453 -0.423190 12 1 0 -1.477195 1.258353 -0.950048 13 1 0 -2.943596 1.264481 0.103772 14 6 0 -2.215300 -0.661951 -0.422981 15 1 0 -2.945767 -1.259557 0.104169 16 1 0 -1.479356 -1.256282 -0.949650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094461 0.000000 3 C 1.468287 2.162693 0.000000 4 H 2.162693 2.369698 1.094460 0.000000 5 C 1.335424 2.112065 2.490739 3.405147 0.000000 6 H 2.134401 3.097790 2.799477 3.859045 1.081403 7 H 2.127320 2.479608 3.480724 4.289293 1.080108 8 C 2.490738 3.405146 1.335424 2.112065 3.010597 9 H 2.799477 3.859044 2.134401 3.097789 2.810279 10 H 3.480724 4.289291 2.127320 2.479608 4.090132 11 C 3.714003 4.391428 3.967519 4.735421 3.328804 12 H 3.102719 3.584898 3.649275 4.336396 2.808837 13 H 4.481608 5.172961 4.877445 5.721441 3.816623 14 C 3.967798 4.736161 3.713866 4.390865 3.882955 15 H 4.877701 5.722123 4.481583 5.172585 4.708048 16 H 3.649683 4.337321 3.102598 3.584319 3.931963 6 7 8 9 10 6 H 0.000000 7 H 1.804423 0.000000 8 C 2.810281 4.090131 0.000000 9 H 2.234853 3.848175 1.081402 0.000000 10 H 3.848178 5.169254 1.080108 1.804421 0.000000 11 C 3.082069 3.764413 3.883011 3.531388 4.585919 12 H 2.919241 3.102487 3.931900 3.761089 4.756171 13 H 3.421007 4.054276 4.708172 4.165351 5.429910 14 C 3.530636 4.586135 3.328907 3.082828 3.764187 15 H 4.164558 5.429992 3.816837 3.421796 4.054230 16 H 3.760477 4.756517 2.808825 2.919817 3.102035 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805798 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099669 2.524039 1.081019 0.000000 16 H 2.123714 2.514635 3.099668 1.082693 1.805798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889963 2.0708215 1.5471654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6202209192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715713309378E-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 0.000227187 0.000000045 0.000046023 2 1 0.000028942 -0.000000045 0.000011642 3 6 0.000226247 -0.000000403 0.000045210 4 1 0.000028635 0.000000001 0.000011379 5 6 0.000098410 0.000000008 -0.000054415 6 1 -0.000001252 0.000000174 -0.000012051 7 1 0.000008778 0.000000032 -0.000004176 8 6 0.000098962 -0.000000201 -0.000054025 9 1 -0.000000973 -0.000000177 -0.000011821 10 1 0.000008706 -0.000000048 -0.000004245 11 6 -0.000309545 0.000001526 0.000011732 12 1 0.000012587 -0.000001201 0.000059142 13 1 -0.000064975 -0.000000997 -0.000057803 14 6 -0.000309380 -0.000000999 0.000011985 15 1 -0.000064946 0.000001090 -0.000057763 16 1 0.000012618 0.000001196 0.000059185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309545 RMS 0.000085267 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 = 0.0005935341 Magnitude of analytic gradient = 0.0005907448 Magnitude of difference = 0.0000087747 Angle between gradients (degrees)= 0.8050 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.868931469 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.44820 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506228 0.732957 -0.224663 2 1 0 2.124664 1.183168 -1.007463 3 6 0 1.504797 -0.735341 -0.224872 4 1 0 2.121781 -1.186533 -1.008252 5 6 0 0.833623 1.504646 0.632946 6 1 0 0.205568 1.117347 1.423566 7 1 0 0.862788 2.583966 0.603142 8 6 0 0.831348 -1.505962 0.633034 9 1 0 0.204658 -1.117668 1.424245 10 1 0 0.858406 -2.585329 0.602917 11 6 0 -2.230938 0.665461 -0.422906 12 1 0 -1.472051 1.258256 -0.919516 13 1 0 -2.982504 1.264530 0.073542 14 6 0 -2.232068 -0.661930 -0.422680 15 1 0 -2.984653 -1.259548 0.073971 16 1 0 -1.474188 -1.256185 -0.919083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094500 0.000000 3 C 1.468299 2.162721 0.000000 4 H 2.162720 2.369703 1.094499 0.000000 5 C 1.335438 2.112127 2.490756 3.405191 0.000000 6 H 2.134510 3.097930 2.799607 3.859207 1.081450 7 H 2.127324 2.479640 3.480744 4.289326 1.080126 8 C 2.490756 3.405190 1.335437 2.112124 3.010608 9 H 2.799606 3.859206 2.134507 3.097925 2.810388 10 H 3.480745 4.289325 2.127325 2.479639 4.090160 11 C 3.743029 4.425042 3.994644 4.766411 3.348222 12 H 3.103047 3.598574 3.649463 4.347470 2.790516 13 H 4.529924 5.220954 4.921830 5.764696 3.864378 14 C 3.994969 4.767334 3.742817 4.424263 3.899597 15 H 4.922121 5.765543 4.529819 5.220365 4.746836 16 H 3.649902 4.348562 3.102831 3.597749 3.918798 6 7 8 9 10 6 H 0.000000 7 H 1.804441 0.000000 8 C 2.810390 4.090158 0.000000 9 H 2.235016 3.848303 1.081447 0.000000 10 H 3.848308 5.169297 1.080126 1.804437 0.000000 11 C 3.090343 3.782139 3.899703 3.538876 4.600434 12 H 2.885185 3.086660 3.918795 3.734914 4.745732 13 H 3.465260 4.099715 4.747013 4.202056 5.463903 14 C 3.537870 4.600683 3.348350 3.091354 3.781844 15 H 4.201017 5.464012 3.864601 3.466277 4.099583 16 H 3.734065 4.746092 2.790512 2.885983 3.086114 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081756 1.807671 0.000000 14 C 1.327392 2.124049 2.126179 0.000000 15 H 2.126178 3.100696 2.524079 1.081755 0.000000 16 H 2.124049 2.514441 3.100698 1.083484 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996727 2.0442251 1.5307715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4592123248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000408 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715159691315E-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 0.000195673 0.000015617 0.000055239 2 1 0.000016720 -0.000002967 0.000021551 3 6 0.000194736 -0.000015246 0.000053812 4 1 0.000016820 0.000002679 0.000020602 5 6 0.000108978 -0.000018189 -0.000058719 6 1 0.000009459 0.000002212 -0.000020410 7 1 0.000008625 -0.000001149 -0.000003474 8 6 0.000109475 0.000017398 -0.000057941 9 1 0.000009307 -0.000002037 -0.000019507 10 1 0.000008584 0.000001082 -0.000003622 11 6 -0.000292708 0.000245941 0.000010035 12 1 -0.000292995 -0.000161706 0.000250124 13 1 0.000246388 -0.000168768 -0.000254244 14 6 -0.000292643 -0.000245440 0.000010315 15 1 0.000246497 0.000167982 -0.000254086 16 1 -0.000292915 0.000162592 0.000250324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292995 RMS 0.000148999 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573481535 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 1.505761 0.732958 -0.224865 2 1 0 2.123813 1.183170 -1.007936 3 6 0 1.504333 -0.735341 -0.225073 4 1 0 2.120941 -1.186533 -1.008717 5 6 0 0.833556 1.504648 0.633022 6 1 0 0.205921 1.117353 1.423947 7 1 0 0.862687 2.583970 0.603185 8 6 0 0.831280 -1.505964 0.633109 9 1 0 0.205002 -1.117675 1.424620 10 1 0 0.858307 -2.585332 0.602962 11 6 0 -2.230436 0.665461 -0.422790 12 1 0 -1.470798 1.258249 -0.916700 13 1 0 -2.982780 1.264517 0.070901 14 6 0 -2.231567 -0.661930 -0.422565 15 1 0 -2.984929 -1.259536 0.071331 16 1 0 -1.472935 -1.256178 -0.916268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.468300 2.162710 0.000000 4 H 2.162710 2.369705 1.094477 0.000000 5 C 1.335416 2.112073 2.490746 3.405161 0.000000 6 H 2.134462 3.097854 2.799574 3.859152 1.081428 7 H 2.127312 2.479595 3.480739 4.289303 1.080127 8 C 2.490746 3.405159 1.335416 2.112073 3.010613 9 H 2.799574 3.859151 2.134461 3.097853 2.810388 10 H 3.480739 4.289301 2.127312 2.479595 4.090165 11 C 3.742045 4.423789 3.993725 4.765257 3.347690 12 H 3.100721 3.596553 3.647486 4.345804 2.787902 13 H 4.529573 5.219942 4.921505 5.763782 3.864979 14 C 3.994048 4.766171 3.741836 4.423020 3.899141 15 H 4.921795 5.764623 4.529471 5.219362 4.747319 16 H 3.647922 4.346887 3.100508 3.595740 3.916933 6 7 8 9 10 6 H 0.000000 7 H 1.804427 0.000000 8 C 2.810390 4.090164 0.000000 9 H 2.235028 3.848308 1.081426 0.000000 10 H 3.848312 5.169303 1.080127 1.804424 0.000000 11 C 3.090385 3.781628 3.899246 3.538906 4.600017 12 H 2.882684 3.084272 3.916931 3.732974 4.744177 13 H 3.467016 4.100231 4.747494 4.203492 5.464281 14 C 3.537909 4.600264 3.347816 3.091384 3.781335 15 H 4.202463 5.464389 3.865200 3.468021 4.100100 16 H 3.732133 4.744534 2.787897 2.883472 3.083731 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805958 0.000000 14 C 1.327392 2.123683 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514428 3.099684 1.082772 1.805958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998029 2.0451049 1.5312452 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4714331261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715147128658E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207222 0.000000029 0.000041510 2 1 0.000025345 -0.000000030 0.000009838 3 6 0.000206028 -0.000000352 0.000040465 4 1 0.000024955 -0.000000007 0.000009501 5 6 0.000103175 -0.000000066 -0.000040785 6 1 0.000001066 0.000000151 -0.000009478 7 1 0.000009064 0.000000022 -0.000003131 8 6 0.000103866 -0.000000155 -0.000040314 9 1 0.000001419 -0.000000160 -0.000009186 10 1 0.000008972 -0.000000041 -0.000003223 11 6 -0.000295723 0.000001496 0.000002326 12 1 0.000005822 -0.000001084 0.000051542 13 1 -0.000055830 -0.000000966 -0.000051733 14 6 -0.000295464 -0.000000975 0.000002726 15 1 -0.000055786 0.000001045 -0.000051669 16 1 0.000005868 0.000001094 0.000051611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295723 RMS 0.000079976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005561899 Magnitude of analytic gradient = 0.0005540923 Magnitude of difference = 0.0000076831 Angle between gradients (degrees)= 0.7629 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854550049 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.70917 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517859 0.732954 -0.222376 2 1 0 2.141293 1.183165 -1.001216 3 6 0 1.516346 -0.735356 -0.222657 4 1 0 2.138089 -1.186553 -1.002275 5 6 0 0.839786 1.504640 0.630898 6 1 0 0.206957 1.117424 1.417759 7 1 0 0.869210 2.583977 0.601281 8 6 0 0.837559 -1.505971 0.631017 9 1 0 0.206338 -1.117755 1.418671 10 1 0 0.864753 -2.585354 0.600981 11 6 0 -2.247904 0.665472 -0.422979 12 1 0 -1.468941 1.258178 -0.887550 13 1 0 -3.019762 1.264556 0.041109 14 6 0 -2.249015 -0.661909 -0.422724 15 1 0 -3.021874 -1.259520 0.041594 16 1 0 -1.471040 -1.256098 -0.887059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094510 0.000000 3 C 1.468311 2.162739 0.000000 4 H 2.162738 2.369720 1.094508 0.000000 5 C 1.335424 2.112122 2.490758 3.405197 0.000000 6 H 2.134555 3.097970 2.799689 3.859293 1.081462 7 H 2.127309 2.479611 3.480752 4.289329 1.080144 8 C 2.490757 3.405196 1.335424 2.112120 3.010612 9 H 2.799687 3.859293 2.134551 3.097964 2.810481 10 H 3.480752 4.289328 2.127310 2.479610 4.090180 11 C 3.771706 4.457288 4.021445 4.796093 3.368782 12 H 3.104721 3.612802 3.650781 4.358961 2.774284 13 H 4.576246 5.265885 4.964423 5.805171 3.911726 14 C 4.021831 4.797265 3.771387 4.456210 3.917237 15 H 4.964757 5.806243 4.576026 5.264998 4.785424 16 H 3.651254 4.360274 3.104364 3.611637 3.907146 6 7 8 9 10 6 H 0.000000 7 H 1.804437 0.000000 8 C 2.810484 4.090178 0.000000 9 H 2.235179 3.848421 1.081458 0.000000 10 H 3.848427 5.169334 1.080144 1.804433 0.000000 11 C 3.101438 3.800812 3.917416 3.548926 4.615734 12 H 2.853576 3.072672 3.907238 3.710832 4.736518 13 H 3.511200 4.144727 4.785680 4.240377 5.497702 14 C 3.547563 4.616025 3.368939 3.102787 3.800417 15 H 4.238991 5.497841 3.911954 3.512519 4.144469 16 H 3.709645 4.736888 2.774278 2.854668 3.071989 11 12 13 14 15 11 C 0.000000 12 H 1.083471 0.000000 13 H 1.081686 1.807620 0.000000 14 C 1.327381 2.123985 2.126137 0.000000 15 H 2.126135 3.100599 2.524077 1.081685 0.000000 16 H 2.123986 2.514278 3.100602 1.083472 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094588 2.0177925 1.5145644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3006224057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714644949877E-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=1.32D-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 0.000176845 0.000011975 0.000047062 2 1 0.000015118 -0.000002293 0.000017138 3 6 0.000175620 -0.000011413 0.000045211 4 1 0.000015217 0.000001948 0.000015941 5 6 0.000108444 -0.000014090 -0.000043007 6 1 0.000009246 0.000001653 -0.000015559 7 1 0.000008672 -0.000000912 -0.000002523 8 6 0.000109085 0.000013134 -0.000042029 9 1 0.000009085 -0.000001439 -0.000014430 10 1 0.000008614 0.000000834 -0.000002716 11 6 -0.000274797 0.000219274 0.000001327 12 1 -0.000272444 -0.000143892 0.000210415 13 1 0.000229139 -0.000150405 -0.000214773 14 6 -0.000274411 -0.000218776 0.000001720 15 1 0.000229093 0.000149492 -0.000214506 16 1 -0.000272526 0.000144911 0.000210730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274797 RMS 0.000134152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542348926 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 1.517448 0.732955 -0.222560 2 1 0 2.140551 1.183166 -1.001640 3 6 0 1.515938 -0.735356 -0.222839 4 1 0 2.137360 -1.186552 -1.002691 5 6 0 0.839716 1.504644 0.630955 6 1 0 0.207251 1.117432 1.418088 7 1 0 0.869108 2.583982 0.601306 8 6 0 0.837487 -1.505974 0.631073 9 1 0 0.206619 -1.117763 1.418993 10 1 0 0.864654 -2.585359 0.601008 11 6 0 -2.247451 0.665471 -0.422863 12 1 0 -1.467815 1.258175 -0.884823 13 1 0 -3.020004 1.264545 0.038562 14 6 0 -2.248562 -0.661909 -0.422608 15 1 0 -3.022116 -1.259511 0.039047 16 1 0 -1.469914 -1.256094 -0.884331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.468312 2.162730 0.000000 4 H 2.162730 2.369721 1.094492 0.000000 5 C 1.335407 2.112081 2.490751 3.405175 0.000000 6 H 2.134518 3.097912 2.799666 3.859254 1.081446 7 H 2.127299 2.479574 3.480748 4.289312 1.080145 8 C 2.490750 3.405173 1.335407 2.112081 3.010618 9 H 2.799665 3.859253 2.134517 3.097910 2.810486 10 H 3.480748 4.289309 2.127300 2.479575 4.090188 11 C 3.770827 4.456181 4.020624 4.795076 3.368285 12 H 3.102619 3.611035 3.648996 4.357508 2.771829 13 H 4.575941 5.264975 4.964141 5.804351 3.912290 14 C 4.021006 4.796237 3.770512 4.455116 3.916811 15 H 4.964474 5.805414 4.575725 5.264099 4.785881 16 H 3.649464 4.358808 3.102266 3.609886 3.905402 6 7 8 9 10 6 H 0.000000 7 H 1.804427 0.000000 8 C 2.810489 4.090186 0.000000 9 H 2.235195 3.848430 1.081444 0.000000 10 H 3.848435 5.169342 1.080145 1.804424 0.000000 11 C 3.101439 3.800334 3.916988 3.548918 4.615344 12 H 2.851150 3.070432 3.905494 3.708960 4.735067 13 H 3.512820 4.145212 4.786134 4.241706 5.498060 14 C 3.547567 4.615633 3.368440 3.102774 3.799942 15 H 4.240333 5.498199 3.912516 3.514125 4.144955 16 H 3.707782 4.735433 2.771821 2.852228 3.069754 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806092 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123660 2.514270 3.099698 1.082837 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095924 2.0185742 1.5149843 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3116365177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714634889044E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185863 0.000000011 0.000036439 2 1 0.000021787 -0.000000016 0.000008061 3 6 0.000184306 -0.000000300 0.000035065 4 1 0.000021278 -0.000000013 0.000007621 5 6 0.000104839 -0.000000158 -0.000028387 6 1 0.000002945 0.000000119 -0.000007103 7 1 0.000009120 0.000000010 -0.000002159 8 6 0.000105740 -0.000000096 -0.000027795 9 1 0.000003406 -0.000000138 -0.000006725 10 1 0.000009001 -0.000000032 -0.000002281 11 6 -0.000277518 0.000001404 -0.000005368 12 1 0.000000821 -0.000000941 0.000044291 13 1 -0.000047707 -0.000000885 -0.000045693 14 6 -0.000277127 -0.000000881 -0.000004762 15 1 -0.000047642 0.000000948 -0.000045596 16 1 0.000000888 0.000000966 0.000044393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277518 RMS 0.000073977 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 = 0.0005139930 Magnitude of analytic gradient = 0.0005125253 Magnitude of difference = 0.0000065031 Angle between gradients (degrees)= 0.7072 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847761590 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.97018 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529383 0.732951 -0.220166 2 1 0 2.157089 1.183168 -0.995578 3 6 0 1.527748 -0.735371 -0.220554 4 1 0 2.153411 -1.186574 -0.997039 5 6 0 0.846637 1.504628 0.629362 6 1 0 0.209765 1.117490 1.413002 7 1 0 0.876294 2.583980 0.599912 8 6 0 0.844481 -1.505976 0.629526 9 1 0 0.209575 -1.117839 1.414261 10 1 0 0.871728 -2.585376 0.599498 11 6 0 -2.265457 0.665485 -0.423494 12 1 0 -1.468693 1.258128 -0.856891 13 1 0 -3.055312 1.264575 0.009113 14 6 0 -2.266536 -0.661887 -0.423190 15 1 0 -3.057363 -1.259491 0.009691 16 1 0 -1.470729 -1.256025 -0.856302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094520 0.000000 3 C 1.468323 2.162759 0.000000 4 H 2.162758 2.369746 1.094517 0.000000 5 C 1.335411 2.112119 2.490756 3.405203 0.000000 6 H 2.134596 3.098006 2.799764 3.859375 1.081469 7 H 2.127290 2.479576 3.480754 4.289331 1.080161 8 C 2.490755 3.405202 1.335411 2.112116 3.010605 9 H 2.799762 3.859374 2.134591 3.097998 2.810560 10 H 3.480755 4.289329 2.127291 2.479575 4.090190 11 C 3.800882 4.489341 4.048702 4.825502 3.390840 12 H 3.109613 3.629208 3.654808 4.372168 2.762330 13 H 4.621106 5.308969 5.005694 5.843909 3.958224 14 C 4.049172 4.827040 3.800401 4.487821 3.936178 15 H 5.006087 5.845311 4.620710 5.307636 4.823439 16 H 3.655320 4.373799 3.109038 3.627537 3.898536 6 7 8 9 10 6 H 0.000000 7 H 1.804431 0.000000 8 C 2.810564 4.090187 0.000000 9 H 2.235330 3.848525 1.081464 0.000000 10 H 3.848532 5.169359 1.080161 1.804425 0.000000 11 C 3.115084 3.820809 3.936471 3.561372 4.632120 12 H 2.826555 3.062535 3.898780 3.690520 4.729817 13 H 3.557142 4.188961 4.823821 4.278998 5.531032 14 C 3.559473 4.632469 3.391036 3.116928 3.820262 15 H 4.277084 5.531211 3.958452 3.558900 4.188508 16 H 3.688817 4.730192 2.762310 2.828069 3.061638 11 12 13 14 15 11 C 0.000000 12 H 1.083463 0.000000 13 H 1.081632 1.807585 0.000000 14 C 1.327372 2.123937 2.126102 0.000000 15 H 2.126099 3.100523 2.524067 1.081630 0.000000 16 H 2.123939 2.514154 3.100528 1.083465 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181913 1.9908448 1.4981721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1329437286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714183579219E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.14D-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 0.000157203 0.000008717 0.000038952 2 1 0.000013499 -0.000001716 0.000013198 3 6 0.000155533 -0.000007914 0.000036484 4 1 0.000013572 0.000001296 0.000011657 5 6 0.000104658 -0.000010403 -0.000029520 6 1 0.000008738 0.000001189 -0.000011403 7 1 0.000008459 -0.000000695 -0.000001687 8 6 0.000105540 0.000009224 -0.000028245 9 1 0.000008590 -0.000000926 -0.000009962 10 1 0.000008375 0.000000604 -0.000001942 11 6 -0.000252732 0.000197850 -0.000005108 12 1 -0.000254601 -0.000129646 0.000178375 13 1 0.000215119 -0.000135644 -0.000182763 14 6 -0.000251888 -0.000197342 -0.000004544 15 1 0.000214849 0.000134503 -0.000182344 16 1 -0.000254916 0.000130903 0.000178852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254916 RMS 0.000121247 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579845957 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 1.529016 0.732951 -0.220335 2 1 0 2.156432 1.183168 -0.995963 3 6 0 1.527385 -0.735371 -0.220720 4 1 0 2.152773 -1.186573 -0.997413 5 6 0 0.846566 1.504632 0.629407 6 1 0 0.210014 1.117499 1.413293 7 1 0 0.876193 2.583985 0.599924 8 6 0 0.844407 -1.505980 0.629570 9 1 0 0.209807 -1.117849 1.414541 10 1 0 0.871631 -2.585381 0.599514 11 6 0 -2.265044 0.665484 -0.423379 12 1 0 -1.467692 1.258128 -0.854256 13 1 0 -3.055508 1.264564 0.006658 14 6 0 -2.266123 -0.661888 -0.423075 15 1 0 -3.057560 -1.259484 0.007236 16 1 0 -1.469727 -1.256023 -0.853666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.468324 2.162752 0.000000 4 H 2.162753 2.369745 1.094507 0.000000 5 C 1.335399 2.112088 2.490752 3.405188 0.000000 6 H 2.134569 3.097963 2.799750 3.859349 1.081457 7 H 2.127282 2.479548 3.480752 4.289319 1.080162 8 C 2.490751 3.405185 1.335399 2.112088 3.010613 9 H 2.799749 3.859347 2.134569 3.097961 2.810570 10 H 3.480752 4.289315 2.127283 2.479549 4.090199 11 C 3.800088 4.488352 4.047961 4.824598 3.390376 12 H 3.107719 3.627668 3.653203 4.370907 2.760038 13 H 4.620822 5.308125 5.005432 5.843152 3.958741 14 C 4.048427 4.826120 3.799613 4.486848 3.935780 15 H 5.005823 5.844542 4.620431 5.306808 4.823861 16 H 3.653709 4.372521 3.107151 3.626017 3.896914 6 7 8 9 10 6 H 0.000000 7 H 1.804424 0.000000 8 C 2.810573 4.090196 0.000000 9 H 2.235349 3.848539 1.081454 0.000000 10 H 3.848545 5.169368 1.080162 1.804420 0.000000 11 C 3.115059 3.820362 3.936070 3.561337 4.631756 12 H 2.824226 3.060446 3.897157 3.688727 4.728471 13 H 3.558635 4.189404 4.824238 4.280223 5.531363 14 C 3.559455 4.632102 3.390569 3.116884 3.819819 15 H 4.278327 5.531541 3.958966 3.560373 4.188954 16 H 3.687037 4.728840 2.760016 2.825720 3.059556 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806204 0.000000 14 C 1.327373 2.123645 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081046 0.000000 16 H 2.123644 2.514151 3.099712 1.082890 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183208 1.9915431 1.4985473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1429162545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714175277900E-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 0.000163877 -0.000000003 0.000031144 2 1 0.000018420 -0.000000005 0.000006428 3 6 0.000161780 -0.000000252 0.000029279 4 1 0.000017734 -0.000000016 0.000005834 5 6 0.000103003 -0.000000239 -0.000018013 6 1 0.000004278 0.000000091 -0.000005071 7 1 0.000008917 0.000000000 -0.000001326 8 6 0.000104232 -0.000000063 -0.000017233 9 1 0.000004902 -0.000000119 -0.000004561 10 1 0.000008758 -0.000000025 -0.000001493 11 6 -0.000255245 0.000001325 -0.000010842 12 1 -0.000002470 -0.000000819 0.000038081 13 1 -0.000040623 -0.000000809 -0.000040329 14 6 -0.000254663 -0.000000784 -0.000009946 15 1 -0.000040528 0.000000856 -0.000040184 16 1 -0.000002371 0.000000863 0.000038232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255245 RMS 0.000067332 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 = 0.0004675228 Magnitude of analytic gradient = 0.0004664888 Magnitude of difference = 0.0000055974 Angle between gradients (degrees)= 0.6749 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860145336 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.23125 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540720 0.732948 -0.218062 2 1 0 2.172015 1.183177 -0.990561 3 6 0 1.538897 -0.735386 -0.218617 4 1 0 2.167601 -1.186596 -0.992651 5 6 0 0.854081 1.504608 0.628319 6 1 0 0.213850 1.117545 1.409256 7 1 0 0.883971 2.583975 0.599036 8 6 0 0.852036 -1.505981 0.628553 9 1 0 0.214330 -1.117926 1.411054 10 1 0 0.879239 -2.585396 0.598444 11 6 0 -2.283428 0.665502 -0.424404 12 1 0 -1.470712 1.258104 -0.827158 13 1 0 -3.089420 1.264587 -0.022742 14 6 0 -2.284453 -0.661863 -0.424018 15 1 0 -3.091370 -1.259464 -0.022008 16 1 0 -1.472641 -1.255956 -0.826407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094530 0.000000 3 C 1.468335 2.162781 0.000000 4 H 2.162780 2.369778 1.094527 0.000000 5 C 1.335400 2.112118 2.490752 3.405210 0.000000 6 H 2.134634 3.098039 2.799834 3.859452 1.081470 7 H 2.127268 2.479539 3.480753 4.289333 1.080178 8 C 2.490751 3.405208 1.335399 2.112113 3.010589 9 H 2.799832 3.859450 2.134629 3.098028 2.810629 10 H 3.480754 4.289330 2.127269 2.479537 4.090191 11 C 3.830305 4.521006 4.076151 4.854362 3.414130 12 H 3.116971 3.647159 3.660884 4.386486 2.753877 13 H 4.664653 5.350327 5.045749 5.880926 4.004084 14 C 4.076747 4.856465 3.829570 4.518792 3.956186 15 H 5.046226 5.882840 4.663977 5.348292 4.861028 16 H 3.661443 4.388602 3.116049 3.644696 3.892374 6 7 8 9 10 6 H 0.000000 7 H 1.804422 0.000000 8 C 2.810634 4.090187 0.000000 9 H 2.235471 3.848618 1.081463 0.000000 10 H 3.848627 5.169374 1.080178 1.804414 0.000000 11 C 3.130982 3.841925 3.956665 3.576075 4.649411 12 H 2.803401 3.055569 3.892868 3.673483 4.725156 13 H 3.603309 4.232639 4.861616 4.318206 5.564036 14 C 3.573332 4.649841 3.414383 3.133592 3.841140 15 H 4.315456 5.564266 4.004304 3.605738 4.231878 16 H 3.670960 4.725524 2.753824 2.805557 3.054333 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081600 1.807580 0.000000 14 C 1.327365 2.123904 2.126077 0.000000 15 H 2.126073 3.100475 2.524052 1.081597 0.000000 16 H 2.123908 2.514060 3.100482 1.083468 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258911 1.9637000 1.4817546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9586117522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713773686617E-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=1.38D-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 0.000137349 0.000006006 0.000031378 2 1 0.000011862 -0.000001261 0.000009899 3 6 0.000134955 -0.000004890 0.000027963 4 1 0.000011859 0.000000741 0.000007860 5 6 0.000098111 -0.000007308 -0.000018582 6 1 0.000008030 0.000000828 -0.000008046 7 1 0.000008026 -0.000000509 -0.000000978 8 6 0.000099403 0.000005813 -0.000016842 9 1 0.000007943 -0.000000505 -0.000006158 10 1 0.000007897 0.000000402 -0.000001327 11 6 -0.000227731 0.000183395 -0.000009291 12 1 -0.000242782 -0.000119983 0.000154210 13 1 0.000207671 -0.000125766 -0.000158602 14 6 -0.000226175 -0.000182850 -0.000008461 15 1 0.000207049 0.000124214 -0.000157956 16 1 -0.000243468 0.000121674 0.000154933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243468 RMS 0.000111124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575210952 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 1.540377 0.732948 -0.218224 2 1 0 2.171406 1.183177 -0.990928 3 6 0 1.538561 -0.735386 -0.218774 4 1 0 2.167019 -1.186594 -0.993000 5 6 0 0.854008 1.504613 0.628358 6 1 0 0.214072 1.117555 1.409529 7 1 0 0.883869 2.583981 0.599042 8 6 0 0.851959 -1.505986 0.628590 9 1 0 0.214526 -1.117937 1.411308 10 1 0 0.879142 -2.585402 0.598454 11 6 0 -2.283037 0.665502 -0.424290 12 1 0 -1.469802 1.258106 -0.824560 13 1 0 -3.089565 1.264576 -0.025159 14 6 0 -2.284062 -0.661863 -0.423904 15 1 0 -3.091515 -1.259459 -0.024425 16 1 0 -1.471732 -1.255953 -0.823808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.468335 2.162775 0.000000 4 H 2.162776 2.369776 1.094520 0.000000 5 C 1.335391 2.112095 2.490751 3.405202 0.000000 6 H 2.134616 3.098008 2.799827 3.859437 1.081462 7 H 2.127263 2.479518 3.480753 4.289325 1.080179 8 C 2.490750 3.405198 1.335392 2.112095 3.010599 9 H 2.799827 3.859435 2.134615 3.098006 2.810643 10 H 3.480753 4.289320 2.127264 2.479519 4.090201 11 C 3.829557 4.520080 4.075455 4.853524 3.413682 12 H 3.115223 3.645776 3.659403 4.385362 2.751696 13 H 4.664361 5.349500 5.045481 5.880190 4.004556 14 C 4.076044 4.855603 3.828829 4.517891 3.955801 15 H 5.045955 5.882085 4.663692 5.347488 4.861416 16 H 3.659954 4.387452 3.114309 3.643343 3.890833 6 7 8 9 10 6 H 0.000000 7 H 1.804417 0.000000 8 C 2.810646 4.090198 0.000000 9 H 2.235493 3.848635 1.081458 0.000000 10 H 3.848643 5.169385 1.080179 1.804412 0.000000 11 C 3.130941 3.841492 3.956275 3.576017 4.649060 12 H 2.801132 3.053580 3.891326 3.671737 4.723882 13 H 3.604713 4.233040 4.861997 4.319354 5.564338 14 C 3.573301 4.649485 3.413930 3.133521 3.840713 15 H 4.316633 5.564567 4.004771 3.607113 4.232283 16 H 3.669233 4.724241 2.751639 2.803259 3.052355 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806299 0.000000 14 C 1.327366 2.123635 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123634 2.514060 3.099725 1.082934 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260116 1.9643488 1.4821047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9679183831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\diels-alder-IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713766441887E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000142021 -0.000000012 0.000025953 2 1 0.000015332 0.000000002 0.000004999 3 6 0.000139072 -0.000000215 0.000023317 4 1 0.000014365 -0.000000014 0.000004161 5 6 0.000098161 -0.000000303 -0.000009718 6 1 0.000005090 0.000000067 -0.000003411 7 1 0.000008499 -0.000000008 -0.000000634 8 6 0.000099920 -0.000000075 -0.000008628 9 1 0.000005973 -0.000000109 -0.000002693 10 1 0.000008279 -0.000000023 -0.000000872 11 6 -0.000230104 0.000001324 -0.000014336 12 1 -0.000004468 -0.000000751 0.000033004 13 1 -0.000034370 -0.000000783 -0.000035793 14 6 -0.000229224 -0.000000734 -0.000013000 15 1 -0.000034227 0.000000810 -0.000035578 16 1 -0.000004319 0.000000824 0.000033228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230104 RMS 0.000060247 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 = 0.0004181963 Magnitude of analytic gradient = 0.0004174033 Magnitude of difference = 0.0000051478 Angle between gradients (degrees)= 0.6975 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867504873 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49237 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49237 2 -0.04144 -11.23125 3 -0.04140 -10.97018 4 -0.04135 -10.70917 5 -0.04129 -10.44820 6 -0.04123 -10.18722 7 -0.04116 -9.92618 8 -0.04109 -9.66506 9 -0.04101 -9.40388 10 -0.04094 -9.14268 11 -0.04086 -8.88150 12 -0.04078 -8.62037 13 -0.04069 -8.35928 14 -0.04060 -8.09821 15 -0.04049 -7.83712 16 -0.04037 -7.57598 17 -0.04024 -7.31481 18 -0.04008 -7.05360 19 -0.03989 -6.79237 20 -0.03967 -6.53113 21 -0.03941 -6.26987 22 -0.03910 -6.00861 23 -0.03874 -5.74734 24 -0.03832 -5.48608 25 -0.03782 -5.22481 26 -0.03724 -4.96355 27 -0.03657 -4.70228 28 -0.03578 -4.44102 29 -0.03487 -4.17975 30 -0.03381 -3.91848 31 -0.03260 -3.65720 32 -0.03122 -3.39593 33 -0.02965 -3.13465 34 -0.02788 -2.87336 35 -0.02589 -2.61208 36 -0.02368 -2.35080 37 -0.02124 -2.08953 38 -0.01858 -1.82826 39 -0.01570 -1.56701 40 -0.01264 -1.30578 41 -0.00946 -1.04458 42 -0.00628 -0.78340 43 -0.00331 -0.52225 44 -0.00099 -0.26112 45 0.00000 0.00000 46 -0.00132 0.26126 47 -0.00557 0.52249 48 -0.01249 0.78374 49 -0.02127 1.04497 50 -0.03115 1.30621 51 -0.04159 1.56744 52 -0.05222 1.82868 53 -0.06274 2.08993 54 -0.07290 2.35118 55 -0.08243 2.61244 56 -0.09109 2.87370 57 -0.09858 3.13495 58 -0.10460 3.39614 59 -0.10886 3.65705 60 -0.11120 3.91495 61 -0.11226 4.16526 62 -0.11300 4.42586 63 -0.11358 4.68710 64 -0.11401 4.94839 65 -0.11432 5.20968 66 -0.11452 5.47099 67 -0.11462 5.73231 -------------------------------------------------------------------------- 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 1.540377 0.732948 -0.218224 2 1 0 2.171406 1.183177 -0.990928 3 6 0 1.538561 -0.735386 -0.218774 4 1 0 2.167019 -1.186594 -0.993000 5 6 0 0.854008 1.504613 0.628358 6 1 0 0.214072 1.117555 1.409529 7 1 0 0.883869 2.583981 0.599042 8 6 0 0.851959 -1.505986 0.628590 9 1 0 0.214526 -1.117937 1.411308 10 1 0 0.879142 -2.585402 0.598454 11 6 0 -2.283037 0.665502 -0.424290 12 1 0 -1.469802 1.258106 -0.824560 13 1 0 -3.089565 1.264576 -0.025159 14 6 0 -2.284062 -0.661863 -0.423904 15 1 0 -3.091515 -1.259459 -0.024425 16 1 0 -1.471732 -1.255953 -0.823808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.468335 2.162775 0.000000 4 H 2.162776 2.369776 1.094520 0.000000 5 C 1.335391 2.112095 2.490751 3.405202 0.000000 6 H 2.134616 3.098008 2.799827 3.859437 1.081462 7 H 2.127263 2.479518 3.480753 4.289325 1.080179 8 C 2.490750 3.405198 1.335392 2.112095 3.010599 9 H 2.799827 3.859435 2.134615 3.098006 2.810643 10 H 3.480753 4.289320 2.127264 2.479519 4.090201 11 C 3.829557 4.520080 4.075455 4.853524 3.413682 12 H 3.115223 3.645776 3.659403 4.385362 2.751696 13 H 4.664361 5.349500 5.045481 5.880190 4.004556 14 C 4.076044 4.855603 3.828829 4.517891 3.955801 15 H 5.045955 5.882085 4.663692 5.347488 4.861416 16 H 3.659954 4.387452 3.114309 3.643343 3.890833 6 7 8 9 10 6 H 0.000000 7 H 1.804417 0.000000 8 C 2.810646 4.090198 0.000000 9 H 2.235493 3.848635 1.081458 0.000000 10 H 3.848643 5.169385 1.080179 1.804412 0.000000 11 C 3.130941 3.841492 3.956275 3.576017 4.649060 12 H 2.801132 3.053580 3.891326 3.671737 4.723882 13 H 3.604713 4.233040 4.861997 4.319354 5.564338 14 C 3.573301 4.649485 3.413930 3.133521 3.840713 15 H 4.316633 5.564567 4.004771 3.607113 4.232283 16 H 3.669233 4.724241 2.751639 2.803259 3.052355 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806299 0.000000 14 C 1.327366 2.123635 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123634 2.514060 3.099725 1.082934 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260116 1.9643488 1.4821047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67606 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114548 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114547 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324448 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852576 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845159 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288589 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851813 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859952 0.000000 0.000000 0.000000 14 C 0.000000 4.288569 0.000000 0.000000 15 H 0.000000 0.000000 0.859953 0.000000 16 H 0.000000 0.000000 0.000000 0.851815 Mulliken charges: 1 1 C -0.114548 2 H 0.137067 3 C -0.114547 4 H 0.137067 5 C -0.324448 6 H 0.154853 7 H 0.147424 8 C -0.324440 9 H 0.154841 10 H 0.147423 11 C -0.288589 12 H 0.148187 13 H 0.140048 14 C -0.288569 15 H 0.140047 16 H 0.148185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022519 3 C 0.022520 5 C -0.022171 8 C -0.022175 11 C -0.000354 14 C -0.000338 APT charges: 1 1 C -0.114548 2 H 0.137067 3 C -0.114547 4 H 0.137067 5 C -0.324448 6 H 0.154853 7 H 0.147424 8 C -0.324440 9 H 0.154841 10 H 0.147423 11 C -0.288589 12 H 0.148187 13 H 0.140048 14 C -0.288569 15 H 0.140047 16 H 0.148185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022519 3 C 0.022520 5 C -0.022171 8 C -0.022175 11 C -0.000354 14 C -0.000338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329679183831D+02 E-N=-2.239839273167D+02 KE=-2.079571057262D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 0.022 52.733 -15.583 0.006 24.007 This type of calculation cannot be archived. LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 1 hours 40 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 15:52:49 2017.