Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3628. 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 14-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\diels_alder_IRC.chk Default route: MaxDisk=10GB -------------------------------------------------- # irc=(maxpoints=30,calcall) am1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=30,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=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=30,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=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=30,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51728 -0.3772 1.41411 C -0.27068 -1.25857 0.69878 H 0.37361 -0.26694 2.49797 H 1.50903 -0.0712 1.04728 H -1.03388 -1.85606 1.22278 C -0.27068 -1.25857 -0.69878 C 0.51728 -0.3772 -1.41411 H -1.03388 -1.85606 -1.22278 H 0.37361 -0.26694 -2.49797 H 1.50903 -0.0712 -1.04728 C -0.27068 1.45262 0.6915 C -0.27068 1.45262 -0.6915 H -1.20832 1.28579 1.24123 H 0.50399 2.00732 1.24167 H 0.50399 2.00732 -1.24167 H -1.20832 1.28579 -1.24123 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 = 30 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517280 -0.377199 1.414112 2 6 0 -0.270675 -1.258568 0.698782 3 1 0 0.373613 -0.266941 2.497971 4 1 0 1.509026 -0.071204 1.047276 5 1 0 -1.033879 -1.856063 1.222776 6 6 0 -0.270675 -1.258568 -0.698782 7 6 0 0.517280 -0.377199 -1.414112 8 1 0 -1.033879 -1.856063 -1.222776 9 1 0 0.373613 -0.266941 -2.497971 10 1 0 1.509026 -0.071204 -1.047276 11 6 0 -0.270675 1.452617 0.691495 12 6 0 -0.270675 1.452617 -0.691495 13 1 0 -1.208322 1.285791 1.241234 14 1 0 0.503989 2.007320 1.241665 15 1 0 0.503989 2.007320 -1.241665 16 1 0 -1.208322 1.285791 -1.241234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381804 0.000000 3 H 1.098885 2.153024 0.000000 4 H 1.100800 2.167629 1.852564 0.000000 5 H 2.151684 1.101840 2.476381 3.111734 0.000000 6 C 2.421158 1.397564 3.408469 2.761501 2.152177 7 C 2.828224 2.421158 3.916273 2.671259 3.397986 8 H 3.397986 2.152177 4.283725 3.847756 2.445552 9 H 3.916273 3.408469 4.995942 3.727768 4.283725 10 H 2.671259 2.761501 3.727768 2.094552 3.847756 11 C 2.119263 2.711195 2.575916 2.369799 3.436874 12 C 2.898738 3.046866 3.680310 2.917652 3.897984 13 H 2.402733 2.765357 2.548114 3.043523 3.146747 14 H 2.390783 3.400125 2.601455 2.316927 4.158260 15 H 3.569210 3.877043 4.378828 3.251094 4.833657 16 H 3.576884 3.334158 4.346855 3.802985 3.996626 6 7 8 9 10 6 C 0.000000 7 C 1.381804 0.000000 8 H 1.101840 2.151684 0.000000 9 H 2.153024 1.098885 2.476381 0.000000 10 H 2.167629 1.100800 3.111734 1.852564 0.000000 11 C 3.046866 2.898738 3.897984 3.680310 2.917652 12 C 2.711195 2.119263 3.436874 2.575916 2.369799 13 H 3.334158 3.576884 3.996626 4.346855 3.802985 14 H 3.877043 3.569210 4.833657 4.378828 3.251094 15 H 3.400125 2.390783 4.158260 2.601455 2.316927 16 H 2.765357 2.402733 3.146747 2.548114 3.043523 11 12 13 14 15 11 C 0.000000 12 C 1.382990 0.000000 13 H 1.099648 2.154636 0.000000 14 H 1.100221 2.155205 1.858121 0.000000 15 H 2.155205 1.100221 3.101193 2.483330 0.000000 16 H 2.154636 1.099648 2.482468 3.101193 1.858121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3763915 3.8582935 2.4543349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991366709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654870329 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.28D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.85D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17076 -1.10552 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58396 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46897 -0.45566 -0.43856 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165135 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878536 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212108 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212108 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892041 0.000000 0.000000 0.000000 14 H 0.000000 0.895371 0.000000 0.000000 15 H 0.000000 0.000000 0.895371 0.000000 16 H 0.000000 0.000000 0.000000 0.892041 Mulliken charges: 1 1 C -0.169102 2 C -0.165135 3 H 0.102374 4 H 0.109919 5 H 0.121464 6 C -0.165135 7 C -0.169102 8 H 0.121464 9 H 0.102374 10 H 0.109919 11 C -0.212108 12 C -0.212108 13 H 0.107959 14 H 0.104629 15 H 0.104629 16 H 0.107959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043191 2 C -0.043671 6 C -0.043671 7 C 0.043191 11 C 0.000480 12 C 0.000480 APT charges: 1 1 C -0.169102 2 C -0.165135 3 H 0.102374 4 H 0.109919 5 H 0.121464 6 C -0.165135 7 C -0.169102 8 H 0.121464 9 H 0.102374 10 H 0.109919 11 C -0.212108 12 C -0.212108 13 H 0.107959 14 H 0.104629 15 H 0.104629 16 H 0.107959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043191 2 C -0.043671 6 C -0.043671 7 C 0.043191 11 C 0.000480 12 C 0.000480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1196 Y= 0.5478 Z= 0.0000 Tot= 0.5607 N-N= 1.421991366709D+02 E-N=-2.403662769229D+02 KE=-2.140082337159D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 28.191 6.940 55.534 0.000 0.000 63.260 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037213 0.000109087 0.000049851 2 6 -0.000070747 -0.000070523 -0.000165782 3 1 0.000012761 -0.000019646 0.000009031 4 1 -0.000039300 0.000045653 0.000004294 5 1 -0.000002480 0.000000366 -0.000008132 6 6 -0.000070747 -0.000070523 0.000165782 7 6 0.000037213 0.000109087 -0.000049851 8 1 -0.000002480 0.000000366 0.000008132 9 1 0.000012761 -0.000019646 -0.000009031 10 1 -0.000039300 0.000045653 -0.000004294 11 6 0.000040710 -0.000031603 -0.000025768 12 6 0.000040710 -0.000031603 0.000025768 13 1 0.000012507 -0.000025993 0.000006525 14 1 0.000009337 -0.000007341 -0.000022324 15 1 0.000009337 -0.000007341 0.000022324 16 1 0.000012507 -0.000025993 -0.000006525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165782 RMS 0.000050997 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 0.2496 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525272 -0.367053 1.418718 2 6 0 -0.265045 -1.230285 0.703734 3 1 0 0.379792 -0.244350 2.500692 4 1 0 1.503968 -0.030704 1.043116 5 1 0 -1.037165 -1.823429 1.220095 6 6 0 -0.265045 -1.230285 -0.703734 7 6 0 0.525272 -0.367053 -1.418718 8 1 0 -1.037165 -1.823429 -1.220095 9 1 0 0.379792 -0.244350 -2.500692 10 1 0 1.503968 -0.030704 -1.043116 11 6 0 -0.273569 1.494468 0.684596 12 6 0 -0.273569 1.494468 -0.684596 13 1 0 -1.200170 1.300737 1.244440 14 1 0 0.512435 2.022597 1.244996 15 1 0 0.512435 2.022597 -1.244996 16 1 0 -1.200170 1.300737 -1.244440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371486 0.000000 3 H 1.098585 2.148707 0.000000 4 H 1.100933 2.164158 1.853090 0.000000 5 H 2.145156 1.102098 2.478142 3.114891 0.000000 6 C 2.423751 1.407468 3.414122 2.760414 2.156179 7 C 2.837435 2.423751 3.924027 2.670506 3.394934 8 H 3.394934 2.156179 4.283167 3.846212 2.440190 9 H 3.924027 3.414122 5.001384 3.723975 4.283167 10 H 2.670506 2.760414 3.723975 2.086233 3.846212 11 C 2.154609 2.724833 2.597801 2.369457 3.446488 12 C 2.920160 3.058073 3.687334 2.910460 3.901201 13 H 2.406044 2.751889 2.541996 3.020866 3.128511 14 H 2.395991 3.388020 2.594883 2.289091 4.146541 15 H 3.578542 3.870822 4.380276 3.230270 4.823884 16 H 3.584841 3.328049 4.348515 3.783915 3.982577 6 7 8 9 10 6 C 0.000000 7 C 1.371486 0.000000 8 H 1.102098 2.145156 0.000000 9 H 2.148707 1.098585 2.478142 0.000000 10 H 2.164158 1.100933 3.114891 1.853090 0.000000 11 C 3.058073 2.920160 3.901201 3.687334 2.910460 12 C 2.724833 2.154609 3.446488 2.597801 2.369457 13 H 3.328049 3.584841 3.982577 4.348515 3.783915 14 H 3.870822 3.578542 4.823884 4.380276 3.230270 15 H 3.388020 2.395991 4.146541 2.594883 2.289091 16 H 2.751889 2.406044 3.128511 2.541996 3.020866 11 12 13 14 15 11 C 0.000000 12 C 1.369193 0.000000 13 H 1.099793 2.148790 0.000000 14 H 1.100351 2.149430 1.858521 0.000000 15 H 2.149430 1.100351 3.106668 2.489992 0.000000 16 H 2.148790 1.099793 2.488879 3.106668 1.858521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3622930 3.8229121 2.4377383 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0955445090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.006474 0.049924 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110707737392 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.67D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.66D-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 0.003826710 -0.010320806 0.003615075 2 6 0.000815967 0.000503285 0.002544502 3 1 0.000231691 -0.000363213 0.000180719 4 1 -0.000777413 0.000653219 -0.000075669 5 1 -0.000320644 0.000318129 -0.000186020 6 6 0.000815967 0.000503285 -0.002544502 7 6 0.003826710 -0.010320806 -0.003615075 8 1 -0.000320644 0.000318129 0.000186020 9 1 0.000231691 -0.000363213 -0.000180719 10 1 -0.000777413 0.000653219 0.000075669 11 6 -0.004297761 0.010432426 -0.002920841 12 6 -0.004297761 0.010432426 0.002920841 13 1 0.000440662 -0.000571060 0.000028297 14 1 0.000080788 -0.000651980 0.000009025 15 1 0.000080788 -0.000651980 -0.000009025 16 1 0.000440662 -0.000571060 -0.000028297 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432426 RMS 0.003415096 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 = 0.000017070 at pt 1 Maximum DWI gradient std dev = 0.028070711 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530505 -0.383359 1.424199 2 6 0 -0.263494 -1.229224 0.708020 3 1 0 0.384164 -0.251878 2.504699 4 1 0 1.494967 -0.017848 1.040245 5 1 0 -1.043386 -1.818488 1.217359 6 6 0 -0.263494 -1.229224 -0.708020 7 6 0 0.530505 -0.383359 -1.424199 8 1 0 -1.043386 -1.818488 -1.217359 9 1 0 0.384164 -0.251878 -2.504699 10 1 0 1.494967 -0.017848 -1.040245 11 6 0 -0.280141 1.510482 0.679255 12 6 0 -0.280141 1.510482 -0.679255 13 1 0 -1.195614 1.290359 1.247122 14 1 0 0.516213 2.013553 1.247472 15 1 0 0.516213 2.013553 -1.247472 16 1 0 -1.195614 1.290359 -1.247122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363391 0.000000 3 H 1.098264 2.145395 0.000000 4 H 1.100547 2.161016 1.852910 0.000000 5 H 2.139979 1.102220 2.479801 3.117196 0.000000 6 C 2.427402 1.416040 3.419975 2.759719 2.159293 7 C 2.848397 2.427402 3.933820 2.671567 3.393310 8 H 3.393310 2.159293 4.283209 3.844778 2.434718 9 H 3.933820 3.419975 5.009398 3.722268 4.283209 10 H 2.671567 2.759719 3.722268 2.080491 3.844778 11 C 2.190599 2.739908 2.622873 2.370045 3.457476 12 C 2.944198 3.070961 3.699295 2.905767 3.906626 13 H 2.410845 2.740032 2.540806 2.998905 3.112714 14 H 2.403461 3.378543 2.594270 2.264397 4.137366 15 H 3.589320 3.866199 4.385020 3.212196 4.815836 16 H 3.593991 3.322609 4.353201 3.765990 3.970110 6 7 8 9 10 6 C 0.000000 7 C 1.363391 0.000000 8 H 1.102220 2.139979 0.000000 9 H 2.145395 1.098264 2.479801 0.000000 10 H 2.161016 1.100547 3.117196 1.852910 0.000000 11 C 3.070961 2.944198 3.906626 3.699295 2.905767 12 C 2.739908 2.190599 3.457476 2.622873 2.370045 13 H 3.322609 3.593991 3.970110 4.353201 3.765990 14 H 3.866199 3.589320 4.815836 4.385020 3.212196 15 H 3.378543 2.403461 4.137366 2.594270 2.264397 16 H 2.740032 2.410845 3.112714 2.540806 2.998905 11 12 13 14 15 11 C 0.000000 12 C 1.358510 0.000000 13 H 1.099553 2.144172 0.000000 14 H 1.100059 2.144653 1.858322 0.000000 15 H 2.144653 1.100059 3.110685 2.494944 0.000000 16 H 2.144172 1.099553 2.494244 3.110685 1.858322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3436178 3.7830577 2.4183161 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9510508503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000106 -0.000373 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108378999416 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.35D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.59D-08 Max=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006004126 -0.016189000 0.005892355 2 6 0.001170760 0.000591719 0.003604634 3 1 0.000432347 -0.000744141 0.000373621 4 1 -0.000934343 0.000869221 -0.000104094 5 1 -0.000495268 0.000418204 -0.000255857 6 6 0.001170760 0.000591719 -0.003604634 7 6 0.006004126 -0.016189000 -0.005892355 8 1 -0.000495268 0.000418204 0.000255857 9 1 0.000432347 -0.000744141 -0.000373621 10 1 -0.000934343 0.000869221 0.000104094 11 6 -0.006813921 0.016513097 -0.003983550 12 6 -0.006813921 0.016513097 0.003983550 13 1 0.000498350 -0.000725715 0.000094666 14 1 0.000137949 -0.000733385 0.000117065 15 1 0.000137949 -0.000733385 -0.000117065 16 1 0.000498350 -0.000725715 -0.000094666 ------------------------------------------------------------------- Cartesian Forces: Max 0.016513097 RMS 0.005349874 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 = 0.000017198 at pt 19 Maximum DWI gradient std dev = 0.020551782 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536294 -0.399595 1.430142 2 6 0 -0.262309 -1.228656 0.711611 3 1 0 0.389759 -0.262052 2.509591 4 1 0 1.486793 -0.007528 1.038589 5 1 0 -1.049351 -1.814122 1.214598 6 6 0 -0.262309 -1.228656 -0.711611 7 6 0 0.536294 -0.399595 -1.430142 8 1 0 -1.049351 -1.814122 -1.214598 9 1 0 0.389759 -0.262052 -2.509591 10 1 0 1.486793 -0.007528 -1.038589 11 6 0 -0.286919 1.527003 0.675133 12 6 0 -0.286919 1.527003 -0.675133 13 1 0 -1.191879 1.282295 1.249325 14 1 0 0.518675 2.006944 1.249820 15 1 0 0.518675 2.006944 -1.249820 16 1 0 -1.191879 1.282295 -1.249325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356979 0.000000 3 H 1.097999 2.142953 0.000000 4 H 1.100218 2.158107 1.852597 0.000000 5 H 2.135793 1.102362 2.481323 3.118780 0.000000 6 C 2.431504 1.423222 3.425735 2.759295 2.161594 7 C 2.860283 2.431504 3.944855 2.674284 3.392610 8 H 3.392610 2.161594 4.283636 3.843522 2.429195 9 H 3.944855 3.425735 5.019182 3.722613 4.283636 10 H 2.674284 2.759295 3.722613 2.077178 3.843522 11 C 2.226994 2.756010 2.650254 2.373382 3.469214 12 C 2.970125 3.085016 3.714980 2.904769 3.913503 13 H 2.418270 2.730954 2.544574 2.980493 3.099890 14 H 2.413350 3.371752 2.598458 2.244987 4.130435 15 H 3.601935 3.863451 4.392964 3.198775 4.809637 16 H 3.604841 3.318771 4.360737 3.751463 3.959675 6 7 8 9 10 6 C 0.000000 7 C 1.356979 0.000000 8 H 1.102362 2.135793 0.000000 9 H 2.142953 1.097999 2.481323 0.000000 10 H 2.158107 1.100218 3.118780 1.852597 0.000000 11 C 3.085016 2.970125 3.913503 3.714980 2.904769 12 C 2.756010 2.226994 3.469214 2.650254 2.373382 13 H 3.318771 3.604841 3.959675 4.360737 3.751463 14 H 3.863451 3.601935 4.809637 4.392964 3.198775 15 H 3.371752 2.413350 4.130435 2.598458 2.244987 16 H 2.730954 2.418270 3.099890 2.544574 2.980493 11 12 13 14 15 11 C 0.000000 12 C 1.350266 0.000000 13 H 1.099332 2.140648 0.000000 14 H 1.099813 2.141207 1.857717 0.000000 15 H 2.141207 1.099813 3.113974 2.499640 0.000000 16 H 2.140648 1.099332 2.498649 3.113974 1.857717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3219123 3.7395000 2.3969090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7694720236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000099 -0.000414 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105392950792 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.62D-07 Max=2.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.68D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.72D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007198391 -0.018221738 0.007125061 2 6 0.000963712 0.000175609 0.003358397 3 1 0.000629114 -0.001157419 0.000528884 4 1 -0.000899287 0.000791711 -0.000018323 5 1 -0.000534529 0.000396128 -0.000283894 6 6 0.000963712 0.000175609 -0.003358397 7 6 0.007198391 -0.018221738 -0.007125061 8 1 -0.000534529 0.000396128 0.000283894 9 1 0.000629114 -0.001157419 -0.000528884 10 1 -0.000899287 0.000791711 0.000018323 11 6 -0.007856458 0.019145404 -0.003395714 12 6 -0.007856458 0.019145404 0.003395714 13 1 0.000430793 -0.000602580 0.000103676 14 1 0.000068264 -0.000527114 0.000132230 15 1 0.000068264 -0.000527114 -0.000132230 16 1 0.000430793 -0.000602580 -0.000103676 ------------------------------------------------------------------- Cartesian Forces: Max 0.019145404 RMS 0.006094699 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 = 0.000012558 at pt 45 Maximum DWI gradient std dev = 0.012480349 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542490 -0.415628 1.436453 2 6 0 -0.261477 -1.228567 0.714479 3 1 0 0.396941 -0.275800 2.515522 4 1 0 1.479640 0.000410 1.038326 5 1 0 -1.054892 -1.810541 1.211823 6 6 0 -0.261477 -1.228567 -0.714479 7 6 0 0.542490 -0.415628 -1.436453 8 1 0 -1.054892 -1.810541 -1.211823 9 1 0 0.396941 -0.275800 -2.515522 10 1 0 1.479640 0.000410 -1.038326 11 6 0 -0.293806 1.543886 0.672147 12 6 0 -0.293806 1.543886 -0.672147 13 1 0 -1.189092 1.276841 1.251142 14 1 0 0.519723 2.003450 1.251822 15 1 0 0.519723 2.003450 -1.251822 16 1 0 -1.189092 1.276841 -1.251142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352213 0.000000 3 H 1.097782 2.141269 0.000000 4 H 1.099928 2.155632 1.852198 0.000000 5 H 2.132574 1.102521 2.482515 3.119855 0.000000 6 C 2.435927 1.428958 3.431353 2.759384 2.163063 7 C 2.872906 2.435927 3.957125 2.678781 3.392754 8 H 3.392754 2.163063 4.284431 3.842729 2.423646 9 H 3.957125 3.431353 5.031044 3.725368 4.284431 10 H 2.678781 2.759384 3.725368 2.076652 3.842729 11 C 2.263459 2.772964 2.680750 2.379395 3.481764 12 C 2.997545 3.100043 3.734919 2.907430 3.921833 13 H 2.428409 2.724985 2.554378 2.965923 3.090547 14 H 2.426220 3.368225 2.609021 2.231410 4.126444 15 H 3.616528 3.862971 4.404876 3.190359 4.805776 16 H 3.617457 3.316806 4.371951 3.740732 3.951726 6 7 8 9 10 6 C 0.000000 7 C 1.352213 0.000000 8 H 1.102521 2.132574 0.000000 9 H 2.141269 1.097782 2.482515 0.000000 10 H 2.155632 1.099928 3.119855 1.852198 0.000000 11 C 3.100043 2.997545 3.921833 3.734919 2.907430 12 C 2.772964 2.263459 3.481764 2.680750 2.379395 13 H 3.316806 3.617457 3.951726 4.371951 3.740732 14 H 3.862971 3.616528 4.805776 4.404876 3.190359 15 H 3.368225 2.426220 4.126444 2.609021 2.231410 16 H 2.724985 2.428409 3.090547 2.554378 2.965923 11 12 13 14 15 11 C 0.000000 12 C 1.344294 0.000000 13 H 1.099130 2.138198 0.000000 14 H 1.099569 2.138851 1.856882 0.000000 15 H 2.138851 1.099569 3.116543 2.503644 0.000000 16 H 2.138198 1.099130 2.502285 3.116543 1.856882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2977264 3.6927263 2.3737765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5517692809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000072 -0.000455 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102239057322 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.49D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.07D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007459253 -0.017984311 0.007378636 2 6 0.000663610 -0.000265746 0.002663200 3 1 0.000780623 -0.001512610 0.000626242 4 1 -0.000752641 0.000565683 0.000108832 5 1 -0.000488338 0.000311172 -0.000277342 6 6 0.000663610 -0.000265746 -0.002663200 7 6 0.007459253 -0.017984311 -0.007378636 8 1 -0.000488338 0.000311172 0.000277342 9 1 0.000780623 -0.001512610 -0.000626242 10 1 -0.000752641 0.000565683 -0.000108832 11 6 -0.007921045 0.019418471 -0.002374944 12 6 -0.007921045 0.019418471 0.002374944 13 1 0.000305013 -0.000339855 0.000084760 14 1 -0.000046475 -0.000192803 0.000119305 15 1 -0.000046475 -0.000192803 -0.000119305 16 1 0.000305013 -0.000339855 -0.000084760 ------------------------------------------------------------------- Cartesian Forces: Max 0.019418471 RMS 0.006094579 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= -0.0027952257 Current lowest Hessian eigenvalue = 0.0001584960 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007673 at pt 34 Maximum DWI gradient std dev = 0.009352161 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548897 -0.431392 1.442927 2 6 0 -0.260902 -1.228865 0.716720 3 1 0 0.405714 -0.293344 2.522378 4 1 0 1.473711 0.005908 1.039515 5 1 0 -1.059838 -1.807848 1.209090 6 6 0 -0.260902 -1.228865 -0.716720 7 6 0 0.548897 -0.431392 -1.442927 8 1 0 -1.059838 -1.807848 -1.209090 9 1 0 0.405714 -0.293344 -2.522378 10 1 0 1.473711 0.005908 -1.039515 11 6 0 -0.300721 1.560960 0.670063 12 6 0 -0.300721 1.560960 -0.670063 13 1 0 -1.187369 1.274258 1.252594 14 1 0 0.519314 2.003330 1.253493 15 1 0 0.519314 2.003330 -1.253493 16 1 0 -1.187369 1.274258 -1.252594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348745 0.000000 3 H 1.097622 2.140088 0.000000 4 H 1.099660 2.153542 1.851770 0.000000 5 H 2.130103 1.102701 2.483202 3.120471 0.000000 6 C 2.440453 1.433441 3.436762 2.760056 2.163854 7 C 2.885853 2.440453 3.970290 2.684964 3.393501 8 H 3.393501 2.163854 4.285489 3.842500 2.418180 9 H 3.970290 3.436762 5.044756 3.730584 4.285489 10 H 2.684964 2.760056 3.730584 2.079031 3.842500 11 C 2.299703 2.790499 2.714510 2.388157 3.495093 12 C 3.025895 3.115746 3.758879 2.913667 3.931455 13 H 2.441328 2.722338 2.570533 2.955581 3.085050 14 H 2.442259 3.368077 2.626344 2.224040 4.125624 15 H 3.633101 3.864914 4.420953 3.187233 4.804489 16 H 3.631761 3.316951 4.386993 3.734143 3.946585 6 7 8 9 10 6 C 0.000000 7 C 1.348745 0.000000 8 H 1.102701 2.130103 0.000000 9 H 2.140088 1.097622 2.483202 0.000000 10 H 2.153542 1.099660 3.120471 1.851770 0.000000 11 C 3.115746 3.025895 3.931455 3.758879 2.913667 12 C 2.790499 2.299703 3.495093 2.714510 2.388157 13 H 3.316951 3.631761 3.946585 4.386993 3.734143 14 H 3.864914 3.633101 4.804489 4.420953 3.187233 15 H 3.368077 2.442259 4.125624 2.626344 2.224040 16 H 2.722338 2.441328 3.085050 2.570533 2.955581 11 12 13 14 15 11 C 0.000000 12 C 1.340125 0.000000 13 H 1.098947 2.136574 0.000000 14 H 1.099337 2.137339 1.855886 0.000000 15 H 2.137339 1.099337 3.118459 2.506987 0.000000 16 H 2.136574 1.098947 2.505188 3.118459 1.855886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2720824 3.6435590 2.3493953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3038899416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000036 -0.000491 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991929723236E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007064642 -0.016592361 0.006966833 2 6 0.000431845 -0.000579131 0.001938527 3 1 0.000869492 -0.001759244 0.000656554 4 1 -0.000570153 0.000325111 0.000224128 5 1 -0.000399414 0.000206087 -0.000251184 6 6 0.000431845 -0.000579131 -0.001938527 7 6 0.007064642 -0.016592361 -0.006966833 8 1 -0.000399414 0.000206087 0.000251184 9 1 0.000869492 -0.001759244 -0.000656554 10 1 -0.000570153 0.000325111 -0.000224128 11 6 -0.007412817 0.018324530 -0.001499279 12 6 -0.007412817 0.018324530 0.001499279 13 1 0.000170145 -0.000061008 0.000059896 14 1 -0.000153739 0.000136016 0.000096763 15 1 -0.000153739 0.000136016 -0.000096763 16 1 0.000170145 -0.000061008 -0.000059896 ------------------------------------------------------------------- Cartesian Forces: Max 0.018324530 RMS 0.005686732 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 = 0.000004250 at pt 34 Maximum DWI gradient std dev = 0.007211621 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.24714 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555332 -0.446854 1.449376 2 6 0 -0.260489 -1.229462 0.718451 3 1 0 0.415926 -0.314570 2.529937 4 1 0 1.469017 0.009211 1.042075 5 1 0 -1.064047 -1.806120 1.206446 6 6 0 -0.260489 -1.229462 -0.718451 7 6 0 0.555332 -0.446854 -1.449376 8 1 0 -1.064047 -1.806120 -1.206446 9 1 0 0.415926 -0.314570 -2.529937 10 1 0 1.469017 0.009211 -1.042075 11 6 0 -0.307587 1.578090 0.668626 12 6 0 -0.307587 1.578090 -0.668626 13 1 0 -1.186704 1.274525 1.253720 14 1 0 0.517553 2.006510 1.254859 15 1 0 0.517553 2.006510 -1.254859 16 1 0 -1.186704 1.274525 -1.253720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346214 0.000000 3 H 1.097518 2.139169 0.000000 4 H 1.099413 2.151798 1.851370 0.000000 5 H 2.128146 1.102896 2.483277 3.120714 0.000000 6 C 2.444895 1.436901 3.441887 2.761331 2.164132 7 C 2.898751 2.444895 3.983951 2.692608 3.394611 8 H 3.394611 2.164132 4.286677 3.842874 2.412893 9 H 3.983951 3.441887 5.059874 3.738061 4.286677 10 H 2.692608 2.761331 3.738061 2.084149 3.842874 11 C 2.335509 2.808389 2.751384 2.399410 3.509182 12 C 3.054662 3.131860 3.786349 2.923046 3.942208 13 H 2.456852 2.722928 2.592755 2.949350 3.083448 14 H 2.461354 3.371142 2.650201 2.222558 4.127947 15 H 3.651481 3.869214 4.440994 3.189105 4.805792 16 H 3.647543 3.319229 4.405645 3.731561 3.944343 6 7 8 9 10 6 C 0.000000 7 C 1.346214 0.000000 8 H 1.102896 2.128146 0.000000 9 H 2.139169 1.097518 2.483277 0.000000 10 H 2.151798 1.099413 3.120714 1.851370 0.000000 11 C 3.131860 3.054662 3.942208 3.786349 2.923046 12 C 2.808389 2.335509 3.509182 2.751384 2.399410 13 H 3.319229 3.647543 3.944343 4.405645 3.731561 14 H 3.869214 3.651481 4.805792 4.440994 3.189105 15 H 3.371142 2.461354 4.127947 2.650201 2.222558 16 H 2.722928 2.456852 3.083448 2.592755 2.949350 11 12 13 14 15 11 C 0.000000 12 C 1.337252 0.000000 13 H 1.098787 2.135512 0.000000 14 H 1.099122 2.136398 1.854803 0.000000 15 H 2.136398 1.099122 3.119818 2.509719 0.000000 16 H 2.135512 1.098787 2.507441 3.119818 1.854803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2459947 3.5928379 2.3242374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0333947667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000005 -0.000519 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963900711664E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.70D-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 0.006310303 -0.014729818 0.006195670 2 6 0.000294664 -0.000756769 0.001345716 3 1 0.000893807 -0.001877315 0.000626357 4 1 -0.000405804 0.000135996 0.000303865 5 1 -0.000298174 0.000103899 -0.000216336 6 6 0.000294664 -0.000756769 -0.001345716 7 6 0.006310303 -0.014729818 -0.006195670 8 1 -0.000298174 0.000103899 0.000216336 9 1 0.000893807 -0.001877315 -0.000626357 10 1 -0.000405804 0.000135996 -0.000303865 11 6 -0.006623851 0.016568793 -0.000907381 12 6 -0.006623851 0.016568793 0.000907381 13 1 0.000056679 0.000165787 0.000038308 14 1 -0.000227623 0.000389427 0.000073809 15 1 -0.000227623 0.000389427 -0.000073809 16 1 0.000056679 0.000165787 -0.000038308 ------------------------------------------------------------------- Cartesian Forces: Max 0.016568793 RMS 0.005091850 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 = 0.000002106 at pt 34 Maximum DWI gradient std dev = 0.005671492 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.49659 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561667 -0.462011 1.455662 2 6 0 -0.260164 -1.230301 0.719780 3 1 0 0.427303 -0.339061 2.537909 4 1 0 1.465392 0.010762 1.045815 5 1 0 -1.067429 -1.805413 1.203927 6 6 0 -0.260164 -1.230301 -0.719780 7 6 0 0.561667 -0.462011 -1.455662 8 1 0 -1.067429 -1.805413 -1.203927 9 1 0 0.427303 -0.339061 -2.537909 10 1 0 1.465392 0.010762 -1.045815 11 6 0 -0.314346 1.595196 0.667621 12 6 0 -0.314346 1.595196 -0.667621 13 1 0 -1.186997 1.277388 1.254576 14 1 0 0.514654 2.012663 1.255952 15 1 0 0.514654 2.012663 -1.255952 16 1 0 -1.186997 1.277388 -1.254576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344321 0.000000 3 H 1.097465 2.138343 0.000000 4 H 1.099185 2.150367 1.851040 0.000000 5 H 2.126512 1.103100 2.482724 3.120685 0.000000 6 C 2.449127 1.439559 3.446658 2.763170 2.164042 7 C 2.911324 2.449127 3.997722 2.701411 3.395894 8 H 3.395894 2.164042 4.287861 3.843828 2.407854 9 H 3.997722 3.446658 5.075818 3.747410 4.287861 10 H 2.701411 2.763170 3.747410 2.091630 3.843828 11 C 2.370761 2.826498 2.790945 2.412660 3.524047 12 C 3.083477 3.148214 3.816650 2.934921 3.953982 13 H 2.474625 2.726449 2.620270 2.946708 3.085535 14 H 2.483165 3.377075 2.679860 2.226133 4.133207 15 H 3.671385 3.875651 4.464484 3.195253 4.809542 16 H 3.664522 3.323492 4.427393 3.732466 3.944895 6 7 8 9 10 6 C 0.000000 7 C 1.344321 0.000000 8 H 1.103100 2.126512 0.000000 9 H 2.138343 1.097465 2.482724 0.000000 10 H 2.150367 1.099185 3.120685 1.851040 0.000000 11 C 3.148214 3.083477 3.953982 3.816650 2.934921 12 C 2.826498 2.370761 3.524047 2.790945 2.412660 13 H 3.323492 3.664522 3.944895 4.427393 3.732466 14 H 3.875651 3.671385 4.809542 4.464484 3.195253 15 H 3.377075 2.483165 4.133207 2.679860 2.226133 16 H 2.726449 2.474625 3.085535 2.620270 2.946708 11 12 13 14 15 11 C 0.000000 12 C 1.335242 0.000000 13 H 1.098653 2.134798 0.000000 14 H 1.098932 2.135802 1.853711 0.000000 15 H 2.135802 1.098932 3.120736 2.511903 0.000000 16 H 2.134798 1.098653 2.509151 3.120736 1.853711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2202903 3.5412506 2.2986793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7476052404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000045 -0.000538 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938854247050E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.45D-08 Max=7.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-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 0.005425268 -0.012773038 0.005296608 2 6 0.000226390 -0.000847558 0.000909109 3 1 0.000863218 -0.001873202 0.000551520 4 1 -0.000282671 0.000014242 0.000343706 5 1 -0.000203345 0.000015584 -0.000180156 6 6 0.000226390 -0.000847558 -0.000909109 7 6 0.005425268 -0.012773038 -0.005296608 8 1 -0.000203345 0.000015584 0.000180156 9 1 0.000863218 -0.001873202 -0.000551520 10 1 -0.000282671 0.000014242 -0.000343706 11 6 -0.005741381 0.014597379 -0.000549221 12 6 -0.005741381 0.014597379 0.000549221 13 1 -0.000023743 0.000317883 0.000022504 14 1 -0.000263736 0.000548709 0.000053618 15 1 -0.000263736 0.000548709 -0.000053618 16 1 -0.000023743 0.000317883 -0.000022504 ------------------------------------------------------------------- Cartesian Forces: Max 0.014597379 RMS 0.004443576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000822 at pt 34 Maximum DWI gradient std dev = 0.004654641 at pt 71 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 1.74606 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567822 -0.476884 1.461699 2 6 0 -0.259872 -1.231368 0.720800 3 1 0 0.439509 -0.366180 2.545987 4 1 0 1.462569 0.011056 1.050490 5 1 0 -1.069955 -1.805770 1.201547 6 6 0 -0.259872 -1.231368 -0.720800 7 6 0 0.567822 -0.476884 -1.461699 8 1 0 -1.069955 -1.805770 -1.201547 9 1 0 0.439509 -0.366180 -2.545987 10 1 0 1.462569 0.011056 -1.050490 11 6 0 -0.320961 1.612264 0.666893 12 6 0 -0.320961 1.612264 -0.666893 13 1 0 -1.188083 1.282465 1.255217 14 1 0 0.510876 2.021344 1.256802 15 1 0 0.510876 2.021344 -1.256802 16 1 0 -1.188083 1.282465 -1.255217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342854 0.000000 3 H 1.097452 2.137520 0.000000 4 H 1.098977 2.149213 1.850803 0.000000 5 H 2.125072 1.103308 2.481617 3.120474 0.000000 6 C 2.453086 1.441601 3.451027 2.765482 2.163699 7 C 2.923398 2.453086 4.011268 2.711042 3.397224 8 H 3.397224 2.163699 4.288930 3.845284 2.403094 9 H 4.011268 3.451027 5.091975 3.758139 4.288930 10 H 2.711042 2.765482 3.758139 2.100979 3.845284 11 C 2.405450 2.844799 2.832587 2.427342 3.539746 12 C 3.112134 3.164754 3.849047 2.948601 3.966739 13 H 2.494223 2.732496 2.652014 2.946922 3.090959 14 H 2.507264 3.385482 2.714289 2.233728 4.141121 15 H 3.692511 3.883955 4.490721 3.204773 4.815528 16 H 3.682411 3.329501 4.451544 3.736137 3.948017 6 7 8 9 10 6 C 0.000000 7 C 1.342854 0.000000 8 H 1.103308 2.125072 0.000000 9 H 2.137520 1.097452 2.481617 0.000000 10 H 2.149213 1.098977 3.120474 1.850803 0.000000 11 C 3.164754 3.112134 3.966739 3.849047 2.948601 12 C 2.844799 2.405450 3.539746 2.832587 2.427342 13 H 3.329501 3.682411 3.948017 4.451544 3.736137 14 H 3.883955 3.692511 4.815528 4.490721 3.204773 15 H 3.385482 2.507264 4.141121 2.714289 2.233728 16 H 2.732496 2.494223 3.090959 2.652014 2.946922 11 12 13 14 15 11 C 0.000000 12 C 1.333787 0.000000 13 H 1.098542 2.134286 0.000000 14 H 1.098768 2.135393 1.852676 0.000000 15 H 2.135393 1.098768 3.121321 2.513604 0.000000 16 H 2.134286 1.098542 2.510435 3.121321 1.852676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1955514 3.4892457 2.2729636 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4524094952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000079 -0.000547 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916909004716E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.47D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004548191 -0.010909619 0.004408114 2 6 0.000199286 -0.000902202 0.000605311 3 1 0.000792941 -0.001770198 0.000451571 4 1 -0.000201448 -0.000051980 0.000349947 5 1 -0.000124267 -0.000054535 -0.000146930 6 6 0.000199286 -0.000902202 -0.000605311 7 6 0.004548191 -0.010909619 -0.004408114 8 1 -0.000124267 -0.000054535 0.000146930 9 1 0.000792941 -0.001770198 -0.000451571 10 1 -0.000201448 -0.000051980 -0.000349947 11 6 -0.004873493 0.012662321 -0.000341178 12 6 -0.004873493 0.012662321 0.000341178 13 1 -0.000071913 0.000400638 0.000011896 14 1 -0.000269297 0.000625576 0.000036962 15 1 -0.000269297 0.000625576 -0.000036962 16 1 -0.000071913 0.000400638 -0.000011896 ------------------------------------------------------------------- Cartesian Forces: Max 0.012662321 RMS 0.003815332 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004183607 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 1.99556 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573758 -0.491508 1.467437 2 6 0 -0.259572 -1.232699 0.721588 3 1 0 0.452190 -0.395171 2.553888 4 1 0 1.460269 0.010511 1.055841 5 1 0 -1.071649 -1.807211 1.199306 6 6 0 -0.259572 -1.232699 -0.721588 7 6 0 0.573758 -0.491508 -1.467437 8 1 0 -1.071649 -1.807211 -1.199306 9 1 0 0.452190 -0.395171 -2.553888 10 1 0 1.460269 0.010511 -1.055841 11 6 0 -0.327413 1.629335 0.666343 12 6 0 -0.327413 1.629335 -0.666343 13 1 0 -1.189780 1.289362 1.255697 14 1 0 0.506464 2.032129 1.257439 15 1 0 0.506464 2.032129 -1.257439 16 1 0 -1.189780 1.289362 -1.255697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341676 0.000000 3 H 1.097468 2.136676 0.000000 4 H 1.098788 2.148289 1.850661 0.000000 5 H 2.123755 1.103517 2.480088 3.120145 0.000000 6 C 2.456752 1.443175 3.454967 2.768154 2.163184 7 C 2.934875 2.456752 4.024316 2.721187 3.398523 8 H 3.398523 2.163184 4.289803 3.847130 2.398612 9 H 4.024316 3.454967 5.107776 3.769741 4.289803 10 H 2.721187 2.768154 3.769741 2.111681 3.847130 11 C 2.439639 2.863371 2.875628 2.442971 3.556373 12 C 3.140557 3.181539 3.882820 2.963497 3.980500 13 H 2.515234 2.740685 2.686823 2.949265 3.099339 14 H 2.533252 3.396034 2.752364 2.244398 4.151428 15 H 3.714596 3.893900 4.518954 3.216822 4.823543 16 H 3.700949 3.337025 4.477349 3.741848 3.953449 6 7 8 9 10 6 C 0.000000 7 C 1.341676 0.000000 8 H 1.103517 2.123755 0.000000 9 H 2.136676 1.097468 2.480088 0.000000 10 H 2.148289 1.098788 3.120145 1.850661 0.000000 11 C 3.181539 3.140557 3.980500 3.882820 2.963497 12 C 2.863371 2.439639 3.556373 2.875628 2.442971 13 H 3.337025 3.700949 3.953449 4.477349 3.741848 14 H 3.893900 3.714596 4.823543 4.518954 3.216822 15 H 3.396034 2.533252 4.151428 2.752364 2.244398 16 H 2.740685 2.515234 3.099339 2.686823 2.949265 11 12 13 14 15 11 C 0.000000 12 C 1.332685 0.000000 13 H 1.098452 2.133892 0.000000 14 H 1.098631 2.135072 1.851743 0.000000 15 H 2.135072 1.098631 3.121666 2.514878 0.000000 16 H 2.133892 1.098452 2.511393 3.121666 1.851743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1721579 3.4370299 2.2472058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1518784295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000104 -0.000542 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897957626559E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003744702 -0.009218743 0.003595019 2 6 0.000196550 -0.000955420 0.000401103 3 1 0.000698565 -0.001598780 0.000344748 4 1 -0.000151693 -0.000083080 0.000332431 5 1 -0.000063848 -0.000105729 -0.000118510 6 6 0.000196550 -0.000955420 -0.000401103 7 6 0.003744702 -0.009218743 -0.003595019 8 1 -0.000063848 -0.000105729 0.000118510 9 1 0.000698565 -0.001598780 -0.000344748 10 1 -0.000151693 -0.000083080 -0.000332431 11 6 -0.004074592 0.010887231 -0.000219458 12 6 -0.004074592 0.010887231 0.000219458 13 1 -0.000094630 0.000431292 0.000005056 14 1 -0.000255055 0.000643228 0.000023914 15 1 -0.000255055 0.000643228 -0.000023914 16 1 -0.000094630 0.000431292 -0.000005056 ------------------------------------------------------------------- Cartesian Forces: Max 0.010887231 RMS 0.003241873 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004267275 at pt 72 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 2.24508 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579448 -0.505915 1.472842 2 6 0 -0.259224 -1.234375 0.722200 3 1 0 0.464993 -0.425236 2.561371 4 1 0 1.458268 0.009389 1.061624 5 1 0 -1.072575 -1.809741 1.197193 6 6 0 -0.259224 -1.234375 -0.722200 7 6 0 0.579448 -0.505915 -1.472842 8 1 0 -1.072575 -1.809741 -1.197193 9 1 0 0.464993 -0.425236 -2.561371 10 1 0 1.458268 0.009389 -1.061624 11 6 0 -0.333694 1.646491 0.665906 12 6 0 -0.333694 1.646491 -0.665906 13 1 0 -1.191915 1.297749 1.256054 14 1 0 0.501613 2.044684 1.257892 15 1 0 0.501613 2.044684 -1.257892 16 1 0 -1.191915 1.297749 -1.256054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340705 0.000000 3 H 1.097499 2.135825 0.000000 4 H 1.098619 2.147543 1.850604 0.000000 5 H 2.122528 1.103723 2.478296 3.119740 0.000000 6 C 2.460129 1.444400 3.458473 2.771057 2.162557 7 C 2.945684 2.460129 4.036643 2.731553 3.399740 8 H 3.399740 2.162557 4.290428 3.849241 2.394386 9 H 4.036643 3.458473 5.122743 3.781745 4.290428 10 H 2.731553 2.771057 3.781745 2.123249 3.849241 11 C 2.473424 2.882379 2.919373 2.459233 3.574038 12 C 3.168742 3.198715 3.917304 2.979193 3.995325 13 H 2.537307 2.750739 2.723577 2.953159 3.110337 14 H 2.560823 3.408529 2.793010 2.257462 4.163934 15 H 3.737448 3.905364 4.548474 3.230753 4.833436 16 H 3.719920 3.345901 4.504082 3.748997 3.960954 6 7 8 9 10 6 C 0.000000 7 C 1.340705 0.000000 8 H 1.103723 2.122528 0.000000 9 H 2.135825 1.097499 2.478296 0.000000 10 H 2.147543 1.098619 3.119740 1.850604 0.000000 11 C 3.198715 3.168742 3.995325 3.917304 2.979193 12 C 2.882379 2.473424 3.574038 2.919373 2.459233 13 H 3.345901 3.719920 3.960954 4.504082 3.748997 14 H 3.905364 3.737448 4.833436 4.548474 3.230753 15 H 3.408529 2.560823 4.163934 2.793010 2.257462 16 H 2.750739 2.537307 3.110337 2.723577 2.953159 11 12 13 14 15 11 C 0.000000 12 C 1.331812 0.000000 13 H 1.098380 2.133564 0.000000 14 H 1.098518 2.134782 1.850934 0.000000 15 H 2.134782 1.098518 3.121838 2.515783 0.000000 16 H 2.133564 1.098380 2.512108 3.121838 1.850934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1503668 3.3846149 2.2214261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8484311646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000118 -0.000521 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881776156736E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003036360 -0.007722581 0.002878031 2 6 0.000209419 -0.001024484 0.000266241 3 1 0.000593134 -0.001389063 0.000244956 4 1 -0.000120968 -0.000096543 0.000300302 5 1 -0.000021102 -0.000139513 -0.000095054 6 6 0.000209419 -0.001024484 -0.000266241 7 6 0.003036360 -0.007722581 -0.002878031 8 1 -0.000021102 -0.000139513 0.000095054 9 1 0.000593134 -0.001389063 -0.000244956 10 1 -0.000120968 -0.000096543 -0.000300302 11 6 -0.003366368 0.009319626 -0.000145440 12 6 -0.003366368 0.009319626 0.000145440 13 1 -0.000099979 0.000428280 0.000000713 14 1 -0.000230497 0.000624277 0.000014308 15 1 -0.000230497 0.000624277 -0.000014308 16 1 -0.000099979 0.000428280 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319626 RMS 0.002735835 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004771332 at pt 72 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 2.49460 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584864 -0.520119 1.477876 2 6 0 -0.258786 -1.236527 0.722681 3 1 0 0.477574 -0.455584 2.568248 4 1 0 1.456429 0.007795 1.067615 5 1 0 -1.072816 -1.813350 1.195200 6 6 0 -0.258786 -1.236527 -0.722681 7 6 0 0.584864 -0.520119 -1.477876 8 1 0 -1.072816 -1.813350 -1.195200 9 1 0 0.477574 -0.455584 -2.568248 10 1 0 1.456429 0.007795 -1.067615 11 6 0 -0.339794 1.663838 0.665547 12 6 0 -0.339794 1.663838 -0.665547 13 1 0 -1.194338 1.307383 1.256318 14 1 0 0.496465 2.058797 1.258188 15 1 0 0.496465 2.058797 -1.258188 16 1 0 -1.194338 1.307383 -1.256318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339890 0.000000 3 H 1.097537 2.134998 0.000000 4 H 1.098468 2.146923 1.850615 0.000000 5 H 2.121381 1.103923 2.476389 3.119283 0.000000 6 C 2.463217 1.445362 3.461548 2.774069 2.161860 7 C 2.955752 2.463217 4.048061 2.741869 3.400836 8 H 3.400836 2.161860 4.290779 3.851491 2.390400 9 H 4.048061 3.461548 5.136496 3.793729 4.290779 10 H 2.741869 2.774069 3.793729 2.135230 3.851491 11 C 2.506898 2.902058 2.963159 2.475996 3.592867 12 C 3.196705 3.216497 3.951894 2.995454 4.011302 13 H 2.560158 2.762518 2.761250 2.958227 3.123697 14 H 2.589765 3.422912 2.835264 2.272544 4.178532 15 H 3.760939 3.918342 4.578654 3.246151 4.845129 16 H 3.739136 3.356065 4.531076 3.757148 3.970351 6 7 8 9 10 6 C 0.000000 7 C 1.339890 0.000000 8 H 1.103923 2.121381 0.000000 9 H 2.134998 1.097537 2.476389 0.000000 10 H 2.146923 1.098468 3.119283 1.850615 0.000000 11 C 3.216497 3.196705 4.011302 3.951894 2.995454 12 C 2.902058 2.506898 3.592867 2.963159 2.475996 13 H 3.356065 3.739136 3.970351 4.531076 3.757148 14 H 3.918342 3.760939 4.845129 4.578654 3.246151 15 H 3.422912 2.589765 4.178532 2.835264 2.272544 16 H 2.762518 2.560158 3.123697 2.761250 2.958227 11 12 13 14 15 11 C 0.000000 12 C 1.331094 0.000000 13 H 1.098324 2.133277 0.000000 14 H 1.098428 2.134497 1.850254 0.000000 15 H 2.134497 1.098428 3.121887 2.516375 0.000000 16 H 2.133277 1.098324 2.512637 3.121887 1.850254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1303878 3.3318877 2.1955865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5432848037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000120 -0.000481 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868082408190E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002424094 -0.006417673 0.002257837 2 6 0.000231956 -0.001112561 0.000177109 3 1 0.000486467 -0.001166446 0.000160897 4 1 -0.000099853 -0.000102760 0.000260376 5 1 0.000007044 -0.000159060 -0.000075807 6 6 0.000231956 -0.001112561 -0.000177109 7 6 0.002424094 -0.006417673 -0.002257837 8 1 0.000007044 -0.000159060 0.000075807 9 1 0.000486467 -0.001166446 -0.000160897 10 1 -0.000099853 -0.000102760 -0.000260376 11 6 -0.002752735 0.007966501 -0.000098040 12 6 -0.002752735 0.007966501 0.000098040 13 1 -0.000094809 0.000406296 -0.000002003 14 1 -0.000202164 0.000585702 0.000007742 15 1 -0.000202164 0.000585702 -0.000007742 16 1 -0.000094809 0.000406296 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.007966501 RMS 0.002298881 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 = 0.000000612 at pt 68 Maximum DWI gradient std dev = 0.005455305 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 2.74411 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589964 -0.534104 1.482490 2 6 0 -0.258210 -1.239319 0.723063 3 1 0 0.489598 -0.485454 2.574380 4 1 0 1.454680 0.005722 1.073595 5 1 0 -1.072457 -1.818041 1.193329 6 6 0 -0.258210 -1.239319 -0.723063 7 6 0 0.589964 -0.534104 -1.482490 8 1 0 -1.072457 -1.818041 -1.193329 9 1 0 0.489598 -0.485454 -2.574380 10 1 0 1.454680 0.005722 -1.073595 11 6 0 -0.345697 1.681486 0.665243 12 6 0 -0.345697 1.681486 -0.665243 13 1 0 -1.196922 1.318110 1.256511 14 1 0 0.491120 2.074347 1.258357 15 1 0 0.491120 2.074347 -1.258357 16 1 0 -1.196922 1.318110 -1.256511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339200 0.000000 3 H 1.097573 2.134223 0.000000 4 H 1.098336 2.146391 1.850674 0.000000 5 H 2.120318 1.104114 2.474491 3.118793 0.000000 6 C 2.466007 1.446126 3.464197 2.777067 2.161128 7 C 2.964979 2.466007 4.058403 2.751856 3.401785 8 H 3.401785 2.161128 4.290856 3.853761 2.386659 9 H 4.058403 3.464197 5.148761 3.805307 4.290856 10 H 2.751856 2.777067 3.805307 2.147189 3.853761 11 C 2.540116 2.922687 3.006351 2.493250 3.612996 12 C 3.224446 3.235143 3.986039 3.012159 4.028543 13 H 2.583548 2.776003 2.798923 2.964256 3.139256 14 H 2.619928 3.439247 2.878281 2.289497 4.195198 15 H 3.784974 3.932926 4.608954 3.262769 4.858624 16 H 3.758428 3.367542 4.557732 3.765999 3.981539 6 7 8 9 10 6 C 0.000000 7 C 1.339200 0.000000 8 H 1.104114 2.120318 0.000000 9 H 2.134223 1.097573 2.474491 0.000000 10 H 2.146391 1.098336 3.118793 1.850674 0.000000 11 C 3.235143 3.224446 4.028543 3.986039 3.012159 12 C 2.922687 2.540116 3.612996 3.006351 2.493250 13 H 3.367542 3.758428 3.981539 4.557732 3.765999 14 H 3.932926 3.784974 4.858624 4.608954 3.262769 15 H 3.439247 2.619928 4.195198 2.878281 2.289497 16 H 2.776003 2.583548 3.139256 2.798923 2.964256 11 12 13 14 15 11 C 0.000000 12 C 1.330487 0.000000 13 H 1.098282 2.133018 0.000000 14 H 1.098357 2.134208 1.849698 0.000000 15 H 2.134208 1.098357 3.121849 2.516714 0.000000 16 H 2.133018 1.098282 2.513022 3.121849 1.849698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1124337 3.2786884 2.1696277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2370020631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000112 -0.000422 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856568195908E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.15D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.65D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.16D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001901672 -0.005291894 0.001729313 2 6 0.000258362 -0.001213037 0.000117118 3 1 0.000385734 -0.000950216 0.000096573 4 1 -0.000083304 -0.000105668 0.000217260 5 1 0.000024543 -0.000168573 -0.000059775 6 6 0.000258362 -0.001213037 -0.000117118 7 6 0.001901672 -0.005291894 -0.001729313 8 1 0.000024543 -0.000168573 0.000059775 9 1 0.000385734 -0.000950216 -0.000096573 10 1 -0.000083304 -0.000105668 -0.000217260 11 6 -0.002229161 0.006815656 -0.000066194 12 6 -0.002229161 0.006815656 0.000066194 13 1 -0.000083990 0.000375299 -0.000003629 14 1 -0.000173857 0.000538434 0.000003592 15 1 -0.000173857 0.000538434 -0.000003592 16 1 -0.000083990 0.000375299 0.000003629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006815656 RMS 0.001928046 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006083278 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 2.99361 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594687 -0.547816 1.486621 2 6 0 -0.257448 -1.242943 0.723367 3 1 0 0.500751 -0.514135 2.579678 4 1 0 1.452980 0.003130 1.079336 5 1 0 -1.071553 -1.823849 1.191600 6 6 0 -0.257448 -1.242943 -0.723367 7 6 0 0.594687 -0.547816 -1.486621 8 1 0 -1.071553 -1.823849 -1.191600 9 1 0 0.500751 -0.514135 -2.579678 10 1 0 1.452980 0.003130 -1.079336 11 6 0 -0.351373 1.699529 0.664982 12 6 0 -0.351373 1.699529 -0.664982 13 1 0 -1.199552 1.329830 1.256648 14 1 0 0.485663 2.091269 1.258428 15 1 0 0.485663 2.091269 -1.258428 16 1 0 -1.199552 1.329830 -1.256648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338615 0.000000 3 H 1.097602 2.133521 0.000000 4 H 1.098221 2.145921 1.850764 0.000000 5 H 2.119352 1.104292 2.472701 3.118288 0.000000 6 C 2.468478 1.446735 3.466429 2.779928 2.160398 7 C 2.973243 2.468478 4.067523 2.761222 3.402570 8 H 3.402570 2.160398 4.290690 3.855940 2.383200 9 H 4.067523 3.466429 5.159355 3.816109 4.290690 10 H 2.761222 2.779928 3.816109 2.158673 3.855940 11 C 2.573068 2.944549 3.048358 2.511005 3.634581 12 C 3.251920 3.254916 4.019233 3.029208 4.047190 13 H 2.607246 2.791256 2.835779 2.971110 3.156946 14 H 2.651175 3.457668 2.921311 2.308268 4.213969 15 H 3.809455 3.949265 4.638902 3.280422 4.873982 16 H 3.777615 3.380411 4.583517 3.775299 3.994496 6 7 8 9 10 6 C 0.000000 7 C 1.338615 0.000000 8 H 1.104292 2.119352 0.000000 9 H 2.133521 1.097602 2.472701 0.000000 10 H 2.145921 1.098221 3.118288 1.850764 0.000000 11 C 3.254916 3.251920 4.047190 4.019233 3.029208 12 C 2.944549 2.573068 3.634581 3.048358 2.511005 13 H 3.380411 3.777615 3.994496 4.583517 3.775299 14 H 3.949265 3.809455 4.873982 4.638902 3.280422 15 H 3.457668 2.651175 4.213969 2.921311 2.308268 16 H 2.791256 2.607246 3.156946 2.835779 2.971110 11 12 13 14 15 11 C 0.000000 12 C 1.329963 0.000000 13 H 1.098250 2.132779 0.000000 14 H 1.098302 2.133915 1.849254 0.000000 15 H 2.133915 1.098302 3.121753 2.516856 0.000000 16 H 2.132779 1.098250 2.513296 3.121753 1.849254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0967381 3.2248943 2.1435022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9300297838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000095 -0.000344 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846918306722E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.12D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.05D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.56D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.99D-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 0.001461505 -0.004331932 0.001287518 2 6 0.000283022 -0.001314055 0.000075597 3 1 0.000296058 -0.000753821 0.000052177 4 1 -0.000069856 -0.000105391 0.000174247 5 1 0.000035336 -0.000172371 -0.000046216 6 6 0.000283022 -0.001314055 -0.000075597 7 6 0.001461505 -0.004331932 -0.001287518 8 1 0.000035336 -0.000172371 0.000046216 9 1 0.000296058 -0.000753821 -0.000052177 10 1 -0.000069856 -0.000105391 -0.000174247 11 6 -0.001787890 0.005847276 -0.000044088 12 6 -0.001787890 0.005847276 0.000044088 13 1 -0.000070659 0.000341352 -0.000004486 14 1 -0.000147517 0.000488943 0.000001160 15 1 -0.000147517 0.000488943 -0.000001160 16 1 -0.000070659 0.000341352 0.000004486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005847276 RMS 0.001618660 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 = 0.000000584 at pt 68 Maximum DWI gradient std dev = 0.006462646 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 3.24310 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598953 -0.561162 1.490209 2 6 0 -0.256457 -1.247581 0.723610 3 1 0 0.510770 -0.541010 2.584099 4 1 0 1.451262 0.000032 1.084611 5 1 0 -1.070110 -1.830867 1.190044 6 6 0 -0.256457 -1.247581 -0.723610 7 6 0 0.598953 -0.561162 -1.490209 8 1 0 -1.070110 -1.830867 -1.190044 9 1 0 0.510770 -0.541010 -2.584099 10 1 0 1.451262 0.000032 -1.084611 11 6 0 -0.356772 1.718028 0.664754 12 6 0 -0.356772 1.718028 -0.664754 13 1 0 -1.202116 1.342464 1.256742 14 1 0 0.480175 2.109501 1.258424 15 1 0 0.480175 2.109501 -1.258424 16 1 0 -1.202116 1.342464 -1.256742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 H 1.097624 2.132908 0.000000 4 H 1.098125 2.145498 1.850869 0.000000 5 H 2.118496 1.104453 2.471094 3.117792 0.000000 6 C 2.470605 1.447220 3.468258 2.782536 2.159706 7 C 2.980417 2.470605 4.075311 2.769669 3.403187 8 H 3.403187 2.159706 4.290346 3.857923 2.380089 9 H 4.075311 3.468258 5.168197 3.825791 4.290346 10 H 2.769669 2.782536 3.825791 2.169222 3.857923 11 C 2.605665 2.967888 3.088651 2.529185 3.657792 12 C 3.279021 3.276042 4.051040 3.046436 4.067405 13 H 2.630997 2.808350 2.871120 2.978619 3.176776 14 H 2.683332 3.478311 2.963706 2.328751 4.234922 15 H 3.834258 3.967504 4.668097 3.298891 4.891307 16 H 3.796496 3.394760 4.607984 3.784769 4.009267 6 7 8 9 10 6 C 0.000000 7 C 1.338122 0.000000 8 H 1.104453 2.118496 0.000000 9 H 2.132908 1.097624 2.471094 0.000000 10 H 2.145498 1.098125 3.117792 1.850869 0.000000 11 C 3.276042 3.279021 4.067405 4.051040 3.046436 12 C 2.967888 2.605665 3.657792 3.088651 2.529185 13 H 3.394760 3.796496 4.009267 4.607984 3.784769 14 H 3.967504 3.834258 4.891307 4.668097 3.298891 15 H 3.478311 2.683332 4.234922 2.963706 2.328751 16 H 2.808350 2.630997 3.176776 2.871120 2.978619 11 12 13 14 15 11 C 0.000000 12 C 1.329508 0.000000 13 H 1.098228 2.132558 0.000000 14 H 1.098260 2.133623 1.848906 0.000000 15 H 2.133623 1.098260 3.121620 2.516849 0.000000 16 H 2.132558 1.098228 2.513485 3.121620 1.848906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0835381 3.1704998 2.1172022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6231359795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000072 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838823743262E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.72D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.98D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.49D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=6.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096140 -0.003525314 0.000928562 2 6 0.000301862 -0.001402872 0.000046201 3 1 0.000220657 -0.000585563 0.000024975 4 1 -0.000060011 -0.000100931 0.000134090 5 1 0.000042663 -0.000173889 -0.000034791 6 6 0.000301862 -0.001402872 -0.000046201 7 6 0.001096140 -0.003525314 -0.000928562 8 1 0.000042663 -0.000173889 0.000034791 9 1 0.000220657 -0.000585563 -0.000024975 10 1 -0.000060011 -0.000100931 -0.000134090 11 6 -0.001420498 0.005039755 -0.000028495 12 6 -0.001420498 0.005039755 0.000028495 13 1 -0.000056734 0.000307838 -0.000004802 14 1 -0.000124080 0.000440977 -0.000000188 15 1 -0.000124080 0.000440977 0.000000188 16 1 -0.000056734 0.000307838 0.000004802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039755 RMS 0.001365280 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006481532 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.49255 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602674 -0.574021 1.493205 2 6 0 -0.255207 -1.253377 0.723804 3 1 0 0.519482 -0.565620 2.587654 4 1 0 1.449401 -0.003448 1.089213 5 1 0 -1.068080 -1.839242 1.188698 6 6 0 -0.255207 -1.253377 -0.723804 7 6 0 0.602674 -0.574021 -1.493205 8 1 0 -1.068080 -1.839242 -1.188698 9 1 0 0.519482 -0.565620 -2.587654 10 1 0 1.449401 -0.003448 -1.089213 11 6 0 -0.361832 1.736983 0.664555 12 6 0 -0.361832 1.736983 -0.664555 13 1 0 -1.204505 1.355912 1.256806 14 1 0 0.474743 2.128952 1.258367 15 1 0 0.474743 2.128952 -1.258367 16 1 0 -1.204505 1.355912 -1.256806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337708 0.000000 3 H 1.097639 2.132391 0.000000 4 H 1.098048 2.145119 1.850976 0.000000 5 H 2.117764 1.104594 2.469725 3.117330 0.000000 6 C 2.472369 1.447607 3.469712 2.784787 2.159088 7 C 2.986410 2.472369 4.081715 2.776938 3.403646 8 H 3.403646 2.159088 4.289907 3.859628 2.377396 9 H 4.081715 3.469712 5.175308 3.834076 4.289907 10 H 2.776938 2.784787 3.834076 2.178426 3.859628 11 C 2.637739 2.992847 3.126820 2.547547 3.682784 12 C 3.305592 3.298660 4.081122 3.063554 4.089342 13 H 2.654509 2.827304 2.904406 2.986496 3.198790 14 H 2.716169 3.501247 3.004950 2.350680 4.258135 15 H 3.859220 3.987728 4.696233 3.317864 4.910702 16 H 3.814852 3.410626 4.630798 3.794058 4.025930 6 7 8 9 10 6 C 0.000000 7 C 1.337708 0.000000 8 H 1.104594 2.117764 0.000000 9 H 2.132391 1.097639 2.469725 0.000000 10 H 2.145119 1.098048 3.117330 1.850976 0.000000 11 C 3.298660 3.305592 4.089342 4.081122 3.063554 12 C 2.992847 2.637739 3.682784 3.126820 2.547547 13 H 3.410626 3.814852 4.025930 4.630798 3.794058 14 H 3.987728 3.859220 4.910702 4.696233 3.317864 15 H 3.501247 2.716169 4.258135 3.004950 2.350680 16 H 2.827304 2.654509 3.198790 2.904406 2.986496 11 12 13 14 15 11 C 0.000000 12 C 1.329110 0.000000 13 H 1.098214 2.132356 0.000000 14 H 1.098230 2.133337 1.848639 0.000000 15 H 2.133337 1.098230 3.121468 2.516735 0.000000 16 H 2.132356 1.098214 2.513613 3.121468 1.848639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0730244 3.1156730 2.0907767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3176347786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000047 -0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831993662743E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.66D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.92D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.43D-08 Max=5.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797965 -0.002859874 0.000648055 2 6 0.000313517 -0.001469474 0.000025442 3 1 0.000160634 -0.000448991 0.000010414 4 1 -0.000054680 -0.000091954 0.000099181 5 1 0.000048693 -0.000175069 -0.000025482 6 6 0.000313517 -0.001469474 -0.000025442 7 6 0.000797965 -0.002859874 -0.000648055 8 1 0.000048693 -0.000175069 0.000025482 9 1 0.000160634 -0.000448991 -0.000010414 10 1 -0.000054680 -0.000091954 -0.000099181 11 6 -0.001118826 0.004372182 -0.000017474 12 6 -0.001118826 0.004372182 0.000017474 13 1 -0.000043334 0.000276446 -0.000004770 14 1 -0.000103969 0.000396735 -0.000000928 15 1 -0.000103969 0.000396735 0.000000928 16 1 -0.000043334 0.000276446 0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004372182 RMS 0.001161732 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006159496 at pt 36 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 3.74198 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605765 -0.586267 1.495602 2 6 0 -0.253684 -1.260400 0.723958 3 1 0 0.526821 -0.587736 2.590407 4 1 0 1.447207 -0.007062 1.093012 5 1 0 -1.065367 -1.849133 1.187584 6 6 0 -0.253684 -1.260400 -0.723958 7 6 0 0.605765 -0.586267 -1.495602 8 1 0 -1.065367 -1.849133 -1.187584 9 1 0 0.526821 -0.587736 -2.590407 10 1 0 1.447207 -0.007062 -1.093012 11 6 0 -0.366485 1.756334 0.664381 12 6 0 -0.366485 1.756334 -0.664381 13 1 0 -1.206608 1.370031 1.256851 14 1 0 0.469450 2.149487 1.258274 15 1 0 0.469450 2.149487 -1.258274 16 1 0 -1.206608 1.370031 -1.256851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337364 0.000000 3 H 1.097649 2.131971 0.000000 4 H 1.097990 2.144781 1.851077 0.000000 5 H 2.117165 1.104711 2.468622 3.116921 0.000000 6 C 2.473773 1.447915 3.470833 2.786622 2.158571 7 C 2.991204 2.473773 4.086772 2.782881 3.403968 8 H 3.403968 2.158571 4.289453 3.861007 2.375169 9 H 4.086772 3.470833 5.180815 3.840816 4.289453 10 H 2.782881 2.786622 3.840816 2.186024 3.861007 11 C 2.669078 3.019430 3.162631 2.565690 3.709659 12 C 3.331452 3.322784 4.109295 3.080174 4.113101 13 H 2.677461 2.848018 2.935302 2.994322 3.223005 14 H 2.749410 3.526435 3.044710 2.373610 4.283646 15 H 3.884168 4.009924 4.723137 3.336953 4.932225 16 H 3.832465 3.427949 4.651776 3.802759 4.044530 6 7 8 9 10 6 C 0.000000 7 C 1.337364 0.000000 8 H 1.104711 2.117165 0.000000 9 H 2.131971 1.097649 2.468622 0.000000 10 H 2.144781 1.097990 3.116921 1.851077 0.000000 11 C 3.322784 3.331452 4.113101 4.109295 3.080174 12 C 3.019430 2.669078 3.709659 3.162631 2.565690 13 H 3.427949 3.832465 4.044530 4.651776 3.802759 14 H 4.009924 3.884168 4.932225 4.723137 3.336953 15 H 3.526435 2.749410 4.283646 3.044710 2.373610 16 H 2.848018 2.677461 3.223005 2.935302 2.994322 11 12 13 14 15 11 C 0.000000 12 C 1.328762 0.000000 13 H 1.098206 2.132175 0.000000 14 H 1.098209 2.133063 1.848438 0.000000 15 H 2.133063 1.098209 3.121309 2.516547 0.000000 16 H 2.132175 1.098206 2.513701 3.121309 1.848438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0652758 3.0607558 2.0643272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0152990206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000023 -0.000040 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826167040431E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.88D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.38D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.61D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558564 -0.002322173 0.000439037 2 6 0.000319291 -0.001508841 0.000011478 3 1 0.000115015 -0.000343371 0.000003615 4 1 -0.000054114 -0.000079406 0.000071175 5 1 0.000054531 -0.000176379 -0.000018349 6 6 0.000319291 -0.001508841 -0.000011478 7 6 0.000558564 -0.002322173 -0.000439037 8 1 0.000054531 -0.000176379 0.000018349 9 1 0.000115015 -0.000343371 -0.000003615 10 1 -0.000054114 -0.000079406 -0.000071175 11 6 -0.000874930 0.003824852 -0.000009714 12 6 -0.000874930 0.003824852 0.000009714 13 1 -0.000031034 0.000247860 -0.000004571 14 1 -0.000087323 0.000357459 -0.000001371 15 1 -0.000087323 0.000357459 0.000001371 16 1 -0.000031034 0.000247860 0.000004571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824852 RMS 0.001001014 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005655577 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.99140 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608164 -0.597801 1.497442 2 6 0 -0.251886 -1.268629 0.724080 3 1 0 0.532816 -0.607370 2.592468 4 1 0 1.444461 -0.010491 1.095986 5 1 0 -1.061873 -1.860658 1.186702 6 6 0 -0.251886 -1.268629 -0.724080 7 6 0 0.608164 -0.597801 -1.497442 8 1 0 -1.061873 -1.860658 -1.186702 9 1 0 0.532816 -0.607370 -2.592468 10 1 0 1.444461 -0.010491 -1.095986 11 6 0 -0.370676 1.775973 0.664229 12 6 0 -0.370676 1.775973 -0.664229 13 1 0 -1.208328 1.384630 1.256883 14 1 0 0.464360 2.170944 1.258156 15 1 0 0.464360 2.170944 -1.258156 16 1 0 -1.208328 1.384630 -1.256883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337080 0.000000 3 H 1.097657 2.131641 0.000000 4 H 1.097950 2.144485 1.851168 0.000000 5 H 2.116693 1.104806 2.467780 3.116578 0.000000 6 C 2.474844 1.448161 3.471673 2.788036 2.158163 7 C 2.994883 2.474844 4.090615 2.787506 3.404182 8 H 3.404182 2.158163 4.289042 3.862058 2.373403 9 H 4.090615 3.471673 5.184936 3.846044 4.289042 10 H 2.787506 2.788036 3.846044 2.191971 3.862058 11 C 2.699477 3.047506 3.196049 2.583136 3.738425 12 C 3.356450 3.348301 4.135541 3.095890 4.138694 13 H 2.699545 2.870268 2.963686 3.001590 3.249349 14 H 2.782784 3.553717 3.082873 2.396989 4.311416 15 H 3.908957 4.033972 4.748792 3.355777 4.955858 16 H 3.849153 3.446560 4.670883 3.810465 4.065028 6 7 8 9 10 6 C 0.000000 7 C 1.337080 0.000000 8 H 1.104806 2.116693 0.000000 9 H 2.131641 1.097657 2.467780 0.000000 10 H 2.144485 1.097950 3.116578 1.851168 0.000000 11 C 3.348301 3.356450 4.138694 4.135541 3.095890 12 C 3.047506 2.699477 3.738425 3.196049 2.583136 13 H 3.446560 3.849153 4.065028 4.670883 3.810465 14 H 4.033972 3.908957 4.955858 4.748792 3.355777 15 H 3.553717 2.782784 4.311416 3.082873 2.396989 16 H 2.870268 2.699545 3.249349 2.963686 3.001590 11 12 13 14 15 11 C 0.000000 12 C 1.328459 0.000000 13 H 1.098203 2.132014 0.000000 14 H 1.098196 2.132804 1.848290 0.000000 15 H 2.132804 1.098196 3.121153 2.516312 0.000000 16 H 2.132014 1.098203 2.513766 3.121153 1.848290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0602128 3.0061991 2.0379828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7179989042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000003 0.000059 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821121994503E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.56D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.34D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.87D-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 0.000368685 -0.001896297 0.000291026 2 6 0.000321823 -0.001521354 0.000003155 3 1 0.000081379 -0.000264754 0.000000753 4 1 -0.000057597 -0.000065137 0.000050541 5 1 0.000060537 -0.000177366 -0.000013336 6 6 0.000321823 -0.001521354 -0.000003155 7 6 0.000368685 -0.001896297 -0.000291026 8 1 0.000060537 -0.000177366 0.000013336 9 1 0.000081379 -0.000264754 -0.000000753 10 1 -0.000057597 -0.000065137 -0.000050541 11 6 -0.000680737 0.003379005 -0.000004242 12 6 -0.000680737 0.003379005 0.000004242 13 1 -0.000020038 0.000222235 -0.000004357 14 1 -0.000074053 0.000323667 -0.000001705 15 1 -0.000074053 0.000323667 0.000001705 16 1 -0.000020038 0.000222235 0.000004357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379005 RMS 0.000875546 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005186004 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 4.24082 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609841 -0.608572 1.498810 2 6 0 -0.249823 -1.277962 0.724179 3 1 0 0.537559 -0.624731 2.593973 4 1 0 1.440965 -0.013424 1.098222 5 1 0 -1.057521 -1.873851 1.186024 6 6 0 -0.249823 -1.277962 -0.724179 7 6 0 0.609841 -0.608572 -1.498810 8 1 0 -1.057521 -1.873851 -1.186024 9 1 0 0.537559 -0.624731 -2.593973 10 1 0 1.440965 -0.013424 -1.098222 11 6 0 -0.374374 1.795776 0.664097 12 6 0 -0.374374 1.795776 -0.664097 13 1 0 -1.209586 1.399487 1.256909 14 1 0 0.459505 2.193161 1.258025 15 1 0 0.459505 2.193161 -1.258025 16 1 0 -1.209586 1.399487 -1.256909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336847 0.000000 3 H 1.097664 2.131387 0.000000 4 H 1.097925 2.144231 1.851245 0.000000 5 H 2.116333 1.104881 2.467165 3.116301 0.000000 6 C 2.475638 1.448357 3.472292 2.789079 2.157854 7 C 2.997621 2.475638 4.093454 2.790976 3.404315 8 H 3.404315 2.157854 4.288701 3.862823 2.372048 9 H 4.093454 3.472292 5.187946 3.849954 4.288701 10 H 2.790976 2.789079 3.849954 2.196444 3.862823 11 C 2.728793 3.076846 3.227212 2.599447 3.768986 12 C 3.380493 3.375009 4.159988 3.110374 4.166029 13 H 2.720502 2.893731 2.989601 3.007810 3.277634 14 H 2.816077 3.582852 3.119514 2.420294 4.341329 15 H 3.933504 4.059676 4.773311 3.374046 4.981499 16 H 3.864791 3.466206 4.688205 3.816855 4.087271 6 7 8 9 10 6 C 0.000000 7 C 1.336847 0.000000 8 H 1.104881 2.116333 0.000000 9 H 2.131387 1.097664 2.467165 0.000000 10 H 2.144231 1.097925 3.116301 1.851245 0.000000 11 C 3.375009 3.380493 4.166029 4.159988 3.110374 12 C 3.076846 2.728793 3.768986 3.227212 2.599447 13 H 3.466206 3.864791 4.087271 4.688205 3.816855 14 H 4.059676 3.933504 4.981499 4.773311 3.374046 15 H 3.582852 2.816077 4.341329 3.119514 2.420294 16 H 2.893731 2.720502 3.277634 2.989601 3.007810 11 12 13 14 15 11 C 0.000000 12 C 1.328194 0.000000 13 H 1.098204 2.131875 0.000000 14 H 1.098189 2.132562 1.848184 0.000000 15 H 2.132562 1.098189 3.121006 2.516050 0.000000 16 H 2.131875 1.098204 2.513818 3.121006 1.848184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0576054 2.9524609 2.0118684 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4272898374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000014 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816679918648E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.53D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.30D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=9.76D-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 0.000219024 -0.001564124 0.000190974 2 6 0.000323443 -0.001511380 -0.000000580 3 1 0.000056826 -0.000207613 -0.000000425 4 1 -0.000063793 -0.000051079 0.000036562 5 1 0.000066684 -0.000177354 -0.000010194 6 6 0.000323443 -0.001511380 0.000000580 7 6 0.000219024 -0.001564124 -0.000190974 8 1 0.000066684 -0.000177354 0.000010194 9 1 0.000056826 -0.000207613 0.000000425 10 1 -0.000063793 -0.000051079 -0.000036562 11 6 -0.000527988 0.003016796 -0.000000312 12 6 -0.000527988 0.003016796 0.000000312 13 1 -0.000010302 0.000199463 -0.000004241 14 1 -0.000063893 0.000295292 -0.000002038 15 1 -0.000063893 0.000295292 0.000002038 16 1 -0.000010302 0.000199463 0.000004241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016796 RMS 0.000777849 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004921598 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 4.49025 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610802 -0.618578 1.499817 2 6 0 -0.247505 -1.288251 0.724258 3 1 0 0.541168 -0.640131 2.595065 4 1 0 1.436583 -0.015633 1.099876 5 1 0 -1.052282 -1.888648 1.185508 6 6 0 -0.247505 -1.288251 -0.724258 7 6 0 0.610802 -0.618578 -1.499817 8 1 0 -1.052282 -1.888648 -1.185508 9 1 0 0.541168 -0.640131 -2.595065 10 1 0 1.436583 -0.015633 -1.099876 11 6 0 -0.377576 1.815624 0.663981 12 6 0 -0.377576 1.815624 -0.663981 13 1 0 -1.210324 1.414377 1.256932 14 1 0 0.454880 2.216005 1.257889 15 1 0 0.454880 2.216005 -1.257889 16 1 0 -1.210324 1.414377 -1.256932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336654 0.000000 3 H 1.097670 2.131193 0.000000 4 H 1.097912 2.144015 1.851312 0.000000 5 H 2.116061 1.104941 2.466724 3.116083 0.000000 6 C 2.476220 1.448516 3.472747 2.789835 2.157626 7 C 2.999635 2.476220 4.095531 2.793540 3.404394 8 H 3.404394 2.157626 4.288427 3.863369 2.371016 9 H 4.095531 3.472747 5.190129 3.852837 4.288427 10 H 2.793540 2.789835 3.852837 2.199753 3.863369 11 C 2.756964 3.107183 3.256363 2.614322 3.801164 12 C 3.403565 3.402670 4.182846 3.123438 4.194934 13 H 2.740146 2.918040 3.013192 3.012592 3.307575 14 H 2.849159 3.613574 3.154837 2.443137 4.373209 15 H 3.957792 4.086816 4.796896 3.391609 5.008983 16 H 3.879313 3.486593 4.703892 3.821726 4.111017 6 7 8 9 10 6 C 0.000000 7 C 1.336654 0.000000 8 H 1.104941 2.116061 0.000000 9 H 2.131193 1.097670 2.466724 0.000000 10 H 2.144015 1.097912 3.116083 1.851312 0.000000 11 C 3.402670 3.403565 4.194934 4.182846 3.123438 12 C 3.107183 2.756964 3.801164 3.256363 2.614322 13 H 3.486593 3.879313 4.111017 4.703892 3.821726 14 H 4.086816 3.957792 5.008983 4.796896 3.391609 15 H 3.613574 2.849159 4.373209 3.154837 2.443137 16 H 2.918040 2.740146 3.307575 3.013192 3.012592 11 12 13 14 15 11 C 0.000000 12 C 1.327962 0.000000 13 H 1.098207 2.131754 0.000000 14 H 1.098187 2.132340 1.848111 0.000000 15 H 2.132340 1.098187 3.120871 2.515778 0.000000 16 H 2.131754 1.098207 2.513863 3.120871 1.848111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0571307 2.8999204 1.9860842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1441874872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000028 0.000216 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812703575045E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.50D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.27D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.65D-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 0.000101178 -0.001307025 0.000125526 2 6 0.000325300 -0.001484972 -0.000000876 3 1 0.000038782 -0.000166389 -0.000000942 4 1 -0.000071327 -0.000038615 0.000027804 5 1 0.000072801 -0.000175925 -0.000008532 6 6 0.000325300 -0.001484972 0.000000876 7 6 0.000101178 -0.001307025 -0.000125526 8 1 0.000072801 -0.000175925 0.000008532 9 1 0.000038782 -0.000166389 0.000000942 10 1 -0.000071327 -0.000038615 -0.000027804 11 6 -0.000408624 0.002721778 0.000002637 12 6 -0.000408624 0.002721778 -0.000002637 13 1 -0.000001636 0.000179306 -0.000004288 14 1 -0.000056475 0.000271841 -0.000002434 15 1 -0.000056475 0.000271841 0.000002434 16 1 -0.000001636 0.000179306 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721778 RMS 0.000701263 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005077678 at pt 17 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.73970 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611076 -0.627859 1.500568 2 6 0 -0.244950 -1.299335 0.724322 3 1 0 0.543761 -0.653896 2.595868 4 1 0 1.431249 -0.016991 1.101117 5 1 0 -1.046168 -1.904914 1.185110 6 6 0 -0.244950 -1.299335 -0.724322 7 6 0 0.611076 -0.627859 -1.500568 8 1 0 -1.046168 -1.904914 -1.185110 9 1 0 0.543761 -0.653896 -2.595868 10 1 0 1.431249 -0.016991 -1.101117 11 6 0 -0.380302 1.835425 0.663880 12 6 0 -0.380302 1.835425 -0.663880 13 1 0 -1.210503 1.429094 1.256952 14 1 0 0.450450 2.239385 1.257754 15 1 0 0.450450 2.239385 -1.257754 16 1 0 -1.210503 1.429094 -1.256952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 H 1.097676 2.131042 0.000000 4 H 1.097910 2.143834 1.851369 0.000000 5 H 2.115854 1.104989 2.466406 3.115912 0.000000 6 C 2.476650 1.448645 3.473085 2.790391 2.157454 7 C 3.001135 2.476650 4.097072 2.795462 3.404437 8 H 3.404437 2.157454 4.288206 3.863765 2.370220 9 H 4.097072 3.473085 5.191736 3.854995 4.288206 10 H 2.795462 2.790391 3.854995 2.202234 3.863765 11 C 2.783997 3.138262 3.283776 2.627610 3.834735 12 C 3.425701 3.431056 4.204351 3.135024 4.225195 13 H 2.758360 2.942841 3.034631 3.015676 3.338829 14 H 2.881987 3.645637 3.189096 2.465306 4.406853 15 H 3.981862 4.115185 4.819770 3.408441 5.038121 16 H 3.892700 3.507430 4.718105 3.824984 4.135974 6 7 8 9 10 6 C 0.000000 7 C 1.336494 0.000000 8 H 1.104989 2.115854 0.000000 9 H 2.131042 1.097676 2.466406 0.000000 10 H 2.143834 1.097910 3.115912 1.851369 0.000000 11 C 3.431056 3.425701 4.225195 4.204351 3.135024 12 C 3.138262 2.783997 3.834735 3.283776 2.627610 13 H 3.507430 3.892700 4.135974 4.718105 3.824984 14 H 4.115185 3.981862 5.038121 4.819770 3.408441 15 H 3.645637 2.881987 4.406853 3.189096 2.465306 16 H 2.942841 2.758360 3.338829 3.034631 3.015676 11 12 13 14 15 11 C 0.000000 12 C 1.327760 0.000000 13 H 1.098213 2.131650 0.000000 14 H 1.098188 2.132137 1.848063 0.000000 15 H 2.132137 1.098188 3.120750 2.515507 0.000000 16 H 2.131650 1.098213 2.513904 3.120750 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0584487 2.8488383 1.9607008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8691865433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000040 0.000272 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000113 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809090932000E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.47D-06 Max=2.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.24D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008142 -0.001107851 0.000083138 2 6 0.000327506 -0.001447915 0.000001169 3 1 0.000025329 -0.000136428 -0.000001189 4 1 -0.000079151 -0.000028392 0.000022681 5 1 0.000078692 -0.000173027 -0.000007918 6 6 0.000327506 -0.001447915 -0.000001169 7 6 0.000008142 -0.001107851 -0.000083138 8 1 0.000078692 -0.000173027 0.000007918 9 1 0.000025329 -0.000136428 0.000001189 10 1 -0.000079151 -0.000028392 -0.000022681 11 6 -0.000315332 0.002479559 0.000005023 12 6 -0.000315332 0.002479559 -0.000005023 13 1 0.000006219 0.000161462 -0.000004532 14 1 -0.000051405 0.000252591 -0.000002941 15 1 -0.000051405 0.000252591 0.000002941 16 1 0.000006219 0.000161462 0.000004532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479559 RMS 0.000640355 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005730260 at pt 17 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.98917 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610710 -0.636473 1.501147 2 6 0 -0.242173 -1.311062 0.724375 3 1 0 0.545452 -0.666321 2.596480 4 1 0 1.424954 -0.017463 1.102086 5 1 0 -1.039220 -1.922474 1.184791 6 6 0 -0.242173 -1.311062 -0.724375 7 6 0 0.610710 -0.636473 -1.501147 8 1 0 -1.039220 -1.922474 -1.184791 9 1 0 0.545452 -0.666321 -2.596480 10 1 0 1.424954 -0.017463 -1.102086 11 6 0 -0.382583 1.855113 0.663791 12 6 0 -0.382583 1.855113 -0.663791 13 1 0 -1.210094 1.443462 1.256970 14 1 0 0.446159 2.263252 1.257623 15 1 0 0.446159 2.263252 -1.257623 16 1 0 -1.210094 1.443462 -1.256970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 H 1.097681 2.130920 0.000000 4 H 1.097915 2.143683 1.851419 0.000000 5 H 2.115691 1.105030 2.466165 3.115777 0.000000 6 C 2.476980 1.448750 3.473345 2.790820 2.157319 7 C 3.002294 2.476980 4.098255 2.796961 3.404458 8 H 3.404458 2.157319 4.288020 3.864070 2.369583 9 H 4.098255 3.473345 5.192960 3.856674 4.288020 10 H 2.796961 2.790820 3.856674 2.204173 3.864070 11 C 2.809946 3.169866 3.309708 2.639287 3.869467 12 C 3.446968 3.459969 4.224719 3.145164 4.256594 13 H 2.775081 2.967816 3.054081 3.016914 3.371043 14 H 2.914581 3.678842 3.222545 2.486744 4.442067 15 H 4.005782 4.144615 4.842145 3.424606 5.068731 16 H 3.904954 3.528456 4.730983 3.826608 4.161840 6 7 8 9 10 6 C 0.000000 7 C 1.336359 0.000000 8 H 1.105030 2.115691 0.000000 9 H 2.130920 1.097681 2.466165 0.000000 10 H 2.143683 1.097915 3.115777 1.851419 0.000000 11 C 3.459969 3.446968 4.256594 4.224719 3.145164 12 C 3.169866 2.809946 3.869467 3.309708 2.639287 13 H 3.528456 3.904954 4.161840 4.730983 3.826608 14 H 4.144615 4.005782 5.068731 4.842145 3.424606 15 H 3.678842 2.914581 4.442067 3.222545 2.486744 16 H 2.967816 2.775081 3.371043 3.054081 3.016914 11 12 13 14 15 11 C 0.000000 12 C 1.327582 0.000000 13 H 1.098222 2.131561 0.000000 14 H 1.098192 2.131952 1.848034 0.000000 15 H 2.131952 1.098192 3.120642 2.515245 0.000000 16 H 2.131561 1.098222 2.513939 3.120642 1.848034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0612587 2.7993613 1.9357650 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6024160850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000051 0.000315 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805767502943E-01 A.U. after 10 cycles NFock= 9 Conv=0.18D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.22D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.72D-09 Max=9.43D-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 -0.000065683 -0.000952238 0.000055108 2 6 0.000329689 -0.001404717 0.000004642 3 1 0.000015147 -0.000114248 -0.000001326 4 1 -0.000086641 -0.000020482 0.000019864 5 1 0.000084199 -0.000168863 -0.000007971 6 6 0.000329689 -0.001404717 -0.000004642 7 6 -0.000065683 -0.000952238 -0.000055108 8 1 0.000084199 -0.000168863 0.000007971 9 1 0.000015147 -0.000114248 0.000001326 10 1 -0.000086641 -0.000020482 -0.000019864 11 6 -0.000241923 0.002278182 0.000007156 12 6 -0.000241923 0.002278182 -0.000007156 13 1 0.000013550 0.000145599 -0.000004995 14 1 -0.000048337 0.000236767 -0.000003599 15 1 -0.000048337 0.000236767 0.000003599 16 1 0.000013550 0.000145599 0.000004995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278182 RMS 0.000590968 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006738978 at pt 17 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.23865 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609757 -0.644487 1.501616 2 6 0 -0.239193 -1.323303 0.724419 3 1 0 0.546347 -0.677645 2.596967 4 1 0 1.417723 -0.017075 1.102887 5 1 0 -1.031495 -1.941147 1.184525 6 6 0 -0.239193 -1.323303 -0.724419 7 6 0 0.609757 -0.644487 -1.501616 8 1 0 -1.031495 -1.941147 -1.184525 9 1 0 0.546347 -0.677645 -2.596967 10 1 0 1.417723 -0.017075 -1.102887 11 6 0 -0.384458 1.874645 0.663713 12 6 0 -0.384458 1.874645 -0.663713 13 1 0 -1.209074 1.457327 1.256985 14 1 0 0.441939 2.287593 1.257499 15 1 0 0.441939 2.287593 -1.257499 16 1 0 -1.209074 1.457327 -1.256985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 H 1.097685 2.130818 0.000000 4 H 1.097925 2.143558 1.851466 0.000000 5 H 2.115557 1.105066 2.465972 3.115668 0.000000 6 C 2.477245 1.448838 3.473550 2.791174 2.157206 7 C 3.003233 2.477245 4.099208 2.798194 3.404466 8 H 3.404466 2.157206 4.287855 3.864321 2.369050 9 H 4.099208 3.473550 5.193934 3.858052 4.287855 10 H 2.798194 2.791174 3.858052 2.205774 3.864321 11 C 2.834885 3.201821 3.334375 2.649403 3.905147 12 C 3.467440 3.489253 4.244128 3.153940 4.288929 13 H 2.790271 2.992691 3.071671 3.016235 3.403882 14 H 2.947007 3.713043 3.255413 2.507500 4.478681 15 H 4.029637 4.174986 4.864200 3.440214 5.100660 16 H 3.916076 3.549441 4.742632 3.826607 4.188333 6 7 8 9 10 6 C 0.000000 7 C 1.336243 0.000000 8 H 1.105066 2.115557 0.000000 9 H 2.130818 1.097685 2.465972 0.000000 10 H 2.143558 1.097925 3.115668 1.851466 0.000000 11 C 3.489253 3.467440 4.288929 4.244128 3.153940 12 C 3.201821 2.834885 3.905147 3.334375 2.649403 13 H 3.549441 3.916076 4.188333 4.742632 3.826607 14 H 4.174986 4.029637 5.100660 4.864200 3.440214 15 H 3.713043 2.947007 4.478681 3.255413 2.507500 16 H 2.992691 2.790271 3.403882 3.071671 3.016235 11 12 13 14 15 11 C 0.000000 12 C 1.327426 0.000000 13 H 1.098233 2.131484 0.000000 14 H 1.098199 2.131787 1.848022 0.000000 15 H 2.131787 1.098199 3.120547 2.514997 0.000000 16 H 2.131484 1.098233 2.513969 3.120547 1.848022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0653245 2.7515483 1.9113065 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3438070316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000061 0.000348 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000144 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802679207652E-01 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.21D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.32D-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 -0.000124729 -0.000828936 0.000035589 2 6 0.000331463 -0.001358450 0.000008883 3 1 0.000007335 -0.000097411 -0.000001437 4 1 -0.000093504 -0.000014643 0.000018393 5 1 0.000089225 -0.000163726 -0.000008404 6 6 0.000331463 -0.001358450 -0.000008883 7 6 -0.000124729 -0.000828936 -0.000035589 8 1 0.000089225 -0.000163726 0.000008404 9 1 0.000007335 -0.000097411 0.000001437 10 1 -0.000093504 -0.000014643 -0.000018393 11 6 -0.000183440 0.002108119 0.000009276 12 6 -0.000183440 0.002108119 -0.000009276 13 1 0.000020654 0.000131396 -0.000005702 14 1 -0.000047004 0.000223651 -0.000004453 15 1 -0.000047004 0.000223651 0.000004453 16 1 0.000020654 0.000131396 0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108119 RMS 0.000550032 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008069796 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 5.48815 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608268 -0.651963 1.502014 2 6 0 -0.236029 -1.335951 0.724455 3 1 0 0.546541 -0.688052 2.597372 4 1 0 1.409596 -0.015882 1.103582 5 1 0 -1.023047 -1.960765 1.184293 6 6 0 -0.236029 -1.335951 -0.724455 7 6 0 0.608268 -0.651963 -1.502014 8 1 0 -1.023047 -1.960765 -1.184293 9 1 0 0.546541 -0.688052 -2.597372 10 1 0 1.409596 -0.015882 -1.103582 11 6 0 -0.385962 1.893995 0.663644 12 6 0 -0.385962 1.893995 -0.663644 13 1 0 -1.207413 1.470558 1.256997 14 1 0 0.437717 2.312425 1.257384 15 1 0 0.437717 2.312425 -1.257384 16 1 0 -1.207413 1.470558 -1.256997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 H 1.097690 2.130730 0.000000 4 H 1.097941 2.143455 1.851509 0.000000 5 H 2.115443 1.105098 2.465806 3.115580 0.000000 6 C 2.477466 1.448910 3.473719 2.791484 2.157107 7 C 3.004028 2.477466 4.100010 2.799260 3.404467 8 H 3.404467 2.157107 4.287703 3.864543 2.368586 9 H 4.100010 3.473719 5.194745 3.859241 4.287703 10 H 2.799260 2.791484 3.859241 2.207164 3.864543 11 C 2.858892 3.233995 3.357951 2.658045 3.941589 12 C 3.487187 3.518785 4.262717 3.161447 4.322028 13 H 2.803895 3.017231 3.087484 3.013598 3.437042 14 H 2.979350 3.748145 3.287898 2.527690 4.516561 15 H 4.053512 4.206217 4.886087 3.455390 5.133787 16 H 3.926059 3.570186 4.753116 3.824993 4.215195 6 7 8 9 10 6 C 0.000000 7 C 1.336142 0.000000 8 H 1.105098 2.115443 0.000000 9 H 2.130730 1.097690 2.465806 0.000000 10 H 2.143455 1.097941 3.115580 1.851509 0.000000 11 C 3.518785 3.487187 4.322028 4.262717 3.161447 12 C 3.233995 2.858892 3.941589 3.357951 2.658045 13 H 3.570186 3.926059 4.215195 4.753116 3.824993 14 H 4.206217 4.053512 5.133787 4.886087 3.455390 15 H 3.748145 2.979350 4.516561 3.287898 2.527690 16 H 3.017231 2.803895 3.437042 3.087484 3.013598 11 12 13 14 15 11 C 0.000000 12 C 1.327289 0.000000 13 H 1.098247 2.131418 0.000000 14 H 1.098207 2.131638 1.848024 0.000000 15 H 2.131638 1.098207 3.120465 2.514767 0.000000 16 H 2.131418 1.098247 2.513994 3.120465 1.848024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0704760 2.7054017 1.8873443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0932163369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000069 0.000374 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000158 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799786601760E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.04D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.23D-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 -0.000172486 -0.000729513 0.000020988 2 6 0.000332608 -0.001311011 0.000013469 3 1 0.000001264 -0.000084271 -0.000001563 4 1 -0.000099664 -0.000010523 0.000017666 5 1 0.000093750 -0.000157894 -0.000009038 6 6 0.000332608 -0.001311011 -0.000013469 7 6 -0.000172486 -0.000729513 -0.000020988 8 1 0.000093750 -0.000157895 0.000009038 9 1 0.000001264 -0.000084271 0.000001563 10 1 -0.000099664 -0.000010523 -0.000017666 11 6 -0.000136061 0.001962011 0.000011586 12 6 -0.000136061 0.001962011 -0.000011586 13 1 0.000027829 0.000118571 -0.000006687 14 1 -0.000047240 0.000212630 -0.000005553 15 1 -0.000047240 0.000212630 0.000005553 16 1 0.000027829 0.000118571 0.000006687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962011 RMS 0.000515335 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009689545 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 5.73765 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606289 -0.658958 1.502362 2 6 0 -0.232696 -1.348921 0.724485 3 1 0 0.546115 -0.697682 2.597721 4 1 0 1.400614 -0.013950 1.104207 5 1 0 -1.013929 -1.981179 1.184086 6 6 0 -0.232696 -1.348921 -0.724485 7 6 0 0.606289 -0.658958 -1.502362 8 1 0 -1.013929 -1.981179 -1.184086 9 1 0 0.546115 -0.697682 -2.597721 10 1 0 1.400614 -0.013950 -1.104207 11 6 0 -0.387126 1.913143 0.663584 12 6 0 -0.387126 1.913143 -0.663584 13 1 0 -1.205072 1.483031 1.257005 14 1 0 0.433414 2.337785 1.257278 15 1 0 0.433414 2.337785 -1.257278 16 1 0 -1.205072 1.483031 -1.257005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336053 0.000000 3 H 1.097694 2.130651 0.000000 4 H 1.097960 2.143371 1.851551 0.000000 5 H 2.115342 1.105127 2.465658 3.115508 0.000000 6 C 2.477659 1.448970 3.473862 2.791768 2.157016 7 C 3.004724 2.477659 4.100708 2.800213 3.404464 8 H 3.404464 2.157016 4.287560 3.864750 2.368171 9 H 4.100708 3.473862 5.195443 3.860302 4.287560 10 H 2.800213 2.791768 3.860302 2.208415 3.864750 11 C 2.882036 3.266286 3.380568 2.665305 3.978637 12 C 3.506266 3.548471 4.280591 3.167773 4.355745 13 H 2.815909 3.041224 3.101562 3.008969 3.470246 14 H 3.011714 3.784095 3.320173 2.547462 4.555613 15 H 4.077496 4.238265 4.907931 3.470266 5.168028 16 H 3.934876 3.590511 4.762466 3.821763 4.242194 6 7 8 9 10 6 C 0.000000 7 C 1.336053 0.000000 8 H 1.105127 2.115342 0.000000 9 H 2.130651 1.097694 2.465658 0.000000 10 H 2.143371 1.097960 3.115508 1.851551 0.000000 11 C 3.548471 3.506266 4.355745 4.280591 3.167773 12 C 3.266286 2.882036 3.978637 3.380568 2.665305 13 H 3.590511 3.934876 4.242194 4.762466 3.821763 14 H 4.238265 4.077496 5.168028 4.907931 3.470266 15 H 3.784095 3.011714 4.555613 3.320173 2.547462 16 H 3.041224 2.815909 3.470246 3.101562 3.008969 11 12 13 14 15 11 C 0.000000 12 C 1.327168 0.000000 13 H 1.098263 2.131360 0.000000 14 H 1.098216 2.131506 1.848037 0.000000 15 H 2.131506 1.098216 3.120394 2.514556 0.000000 16 H 2.131360 1.098263 2.514011 3.120394 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0765979 2.6608934 1.8638905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8505029656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000076 0.000394 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000171 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797060542846E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.97D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.14D-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 -0.000211702 -0.000647795 0.000009241 2 6 0.000333084 -0.001263493 0.000018155 3 1 -0.000003523 -0.000073730 -0.000001721 4 1 -0.000105159 -0.000007776 0.000017337 5 1 0.000097801 -0.000151587 -0.000009763 6 6 0.000333084 -0.001263493 -0.000018155 7 6 -0.000211702 -0.000647795 -0.000009241 8 1 0.000097801 -0.000151587 0.000009763 9 1 -0.000003523 -0.000073730 0.000001721 10 1 -0.000105159 -0.000007776 -0.000017337 11 6 -0.000096901 0.001834283 0.000014278 12 6 -0.000096900 0.001834283 -0.000014278 13 1 0.000035382 0.000106906 -0.000008008 14 1 -0.000048983 0.000203192 -0.000006968 15 1 -0.000048983 0.000203192 0.000006968 16 1 0.000035382 0.000106906 0.000008008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834283 RMS 0.000485301 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011592326 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 5.98716 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603855 -0.665516 1.502674 2 6 0 -0.229211 -1.362145 0.724511 3 1 0 0.545136 -0.706639 2.598028 4 1 0 1.390813 -0.011343 1.104782 5 1 0 -1.004181 -2.002264 1.183897 6 6 0 -0.229211 -1.362145 -0.724511 7 6 0 0.603855 -0.665516 -1.502674 8 1 0 -1.004181 -2.002264 -1.183897 9 1 0 0.545136 -0.706639 -2.598028 10 1 0 1.390813 -0.011343 -1.104782 11 6 0 -0.387974 1.932077 0.663530 12 6 0 -0.387974 1.932077 -0.663530 13 1 0 -1.201999 1.494621 1.257010 14 1 0 0.428945 2.363731 1.257183 15 1 0 0.428945 2.363731 -1.257183 16 1 0 -1.201999 1.494621 -1.257010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335974 0.000000 3 H 1.097698 2.130579 0.000000 4 H 1.097982 2.143304 1.851592 0.000000 5 H 2.115252 1.105155 2.465521 3.115449 0.000000 6 C 2.477830 1.449022 3.473984 2.792035 2.156931 7 C 3.005347 2.477830 4.101329 2.801084 3.404458 8 H 3.404458 2.156931 4.287422 3.864947 2.367794 9 H 4.101329 3.473984 5.196057 3.861271 4.287422 10 H 2.801084 2.792035 3.861271 2.209564 3.864947 11 C 2.904373 3.298610 3.402323 2.671267 4.016159 12 C 3.524721 3.578235 4.297823 3.172994 4.389959 13 H 2.826244 3.064472 3.113897 3.002295 3.503239 14 H 3.044207 3.820872 3.352393 2.566981 4.595773 15 H 4.101675 4.271116 4.929841 3.484974 5.203329 16 H 3.942481 3.610243 4.770676 3.816892 4.269118 6 7 8 9 10 6 C 0.000000 7 C 1.335974 0.000000 8 H 1.105155 2.115252 0.000000 9 H 2.130579 1.097698 2.465521 0.000000 10 H 2.143304 1.097982 3.115449 1.851592 0.000000 11 C 3.578235 3.524721 4.389959 4.297823 3.172994 12 C 3.298610 2.904373 4.016159 3.402323 2.671267 13 H 3.610243 3.942481 4.269118 4.770676 3.816892 14 H 4.271116 4.101675 5.203329 4.929841 3.484974 15 H 3.820872 3.044207 4.595773 3.352393 2.566981 16 H 3.064472 2.826244 3.503239 3.113897 3.002295 11 12 13 14 15 11 C 0.000000 12 C 1.327060 0.000000 13 H 1.098282 2.131309 0.000000 14 H 1.098228 2.131389 1.848061 0.000000 15 H 2.131389 1.098228 3.120336 2.514366 0.000000 16 H 2.131309 1.098282 2.514020 3.120336 1.848061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836170 2.6179835 1.8409535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6155720165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000082 0.000409 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000184 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794479048344E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.97D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244508 -0.000579332 -0.000000785 2 6 0.000332961 -0.001216480 0.000022819 3 1 -0.000007369 -0.000065055 -0.000001911 4 1 -0.000110079 -0.000006106 0.000017224 5 1 0.000101440 -0.000144963 -0.000010525 6 6 0.000332962 -0.001216481 -0.000022819 7 6 -0.000244509 -0.000579331 0.000000785 8 1 0.000101440 -0.000144963 0.000010525 9 1 -0.000007368 -0.000065055 0.000001911 10 1 -0.000110080 -0.000006105 -0.000017224 11 6 -0.000063813 0.001720772 0.000017559 12 6 -0.000063814 0.001720772 -0.000017559 13 1 0.000043638 0.000096252 -0.000009747 14 1 -0.000052270 0.000194911 -0.000008786 15 1 -0.000052270 0.000194911 0.000008786 16 1 0.000043638 0.000096252 0.000009747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720772 RMS 0.000458815 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013813185 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.23668 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600994 -0.671673 1.502956 2 6 0 -0.225584 -1.375568 0.724533 3 1 0 0.543653 -0.715000 2.598302 4 1 0 1.380222 -0.008119 1.105315 5 1 0 -0.993838 -2.023913 1.183724 6 6 0 -0.225584 -1.375568 -0.724533 7 6 0 0.600994 -0.671673 -1.502956 8 1 0 -0.993838 -2.023913 -1.183724 9 1 0 0.543653 -0.715000 -2.598302 10 1 0 1.380222 -0.008118 -1.105315 11 6 0 -0.388523 1.950784 0.663483 12 6 0 -0.388523 1.950784 -0.663483 13 1 0 -1.198123 1.505200 1.257011 14 1 0 0.424219 2.390334 1.257098 15 1 0 0.424219 2.390334 -1.257098 16 1 0 -1.198123 1.505200 -1.257011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335904 0.000000 3 H 1.097702 2.130514 0.000000 4 H 1.098007 2.143251 1.851631 0.000000 5 H 2.115171 1.105180 2.465393 3.115403 0.000000 6 C 2.477983 1.449065 3.474091 2.792288 2.156852 7 C 3.005911 2.477983 4.101888 2.801888 3.404451 8 H 3.404451 2.156852 4.287290 3.865137 2.367448 9 H 4.101888 3.474091 5.196605 3.862164 4.287290 10 H 2.801888 2.792288 3.862164 2.210630 3.865137 11 C 2.925942 3.330899 3.423285 2.675999 4.054043 12 C 3.542581 3.608012 4.314464 3.177169 4.424567 13 H 2.834799 3.086776 3.124442 2.993494 3.535780 14 H 3.076944 3.858483 3.384700 2.586417 4.637008 15 H 4.126140 4.304779 4.951916 3.499644 5.239663 16 H 3.948799 3.629211 4.777710 3.810325 4.295760 6 7 8 9 10 6 C 0.000000 7 C 1.335904 0.000000 8 H 1.105180 2.115171 0.000000 9 H 2.130514 1.097702 2.465393 0.000000 10 H 2.143251 1.098007 3.115403 1.851631 0.000000 11 C 3.608012 3.542581 4.424567 4.314464 3.177169 12 C 3.330899 2.925942 4.054044 3.423285 2.675999 13 H 3.629211 3.948799 4.295760 4.777710 3.810325 14 H 4.304779 4.126140 5.239663 4.951916 3.499644 15 H 3.858483 3.076944 4.637008 3.384700 2.586417 16 H 3.086776 2.834799 3.535780 3.124442 2.993494 11 12 13 14 15 11 C 0.000000 12 C 1.326965 0.000000 13 H 1.098304 2.131265 0.000000 14 H 1.098241 2.131287 1.848096 0.000000 15 H 2.131287 1.098241 3.120288 2.514195 0.000000 16 H 2.131265 1.098304 2.514021 3.120288 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914908 2.5766316 1.8185404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3884003312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000087 0.000421 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000196 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792025048819E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.97D-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 -0.000272552 -0.000520919 -0.000009701 2 6 0.000332366 -0.001170285 0.000027412 3 1 -0.000010523 -0.000057750 -0.000002127 4 1 -0.000114524 -0.000005281 0.000017232 5 1 0.000104735 -0.000138130 -0.000011299 6 6 0.000332365 -0.001170283 -0.000027413 7 6 -0.000272551 -0.000520921 0.000009701 8 1 0.000104734 -0.000138129 0.000011299 9 1 -0.000010524 -0.000057749 0.000002127 10 1 -0.000114524 -0.000005283 -0.000017233 11 6 -0.000035216 0.001618406 0.000021663 12 6 -0.000035215 0.001618405 -0.000021663 13 1 0.000052959 0.000086550 -0.000012018 14 1 -0.000057245 0.000187410 -0.000011123 15 1 -0.000057245 0.000187410 0.000011123 16 1 0.000052959 0.000086550 0.000012018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618406 RMS 0.000435100 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016434929 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.48619 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597725 -0.677455 1.503212 2 6 0 -0.221825 -1.389141 0.724551 3 1 0 0.541706 -0.722820 2.598548 4 1 0 1.368860 -0.004326 1.105811 5 1 0 -0.982925 -2.046034 1.183564 6 6 0 -0.221825 -1.389141 -0.724551 7 6 0 0.597725 -0.677455 -1.503212 8 1 0 -0.982926 -2.046034 -1.183564 9 1 0 0.541706 -0.722820 -2.598548 10 1 0 1.368860 -0.004326 -1.105811 11 6 0 -0.388785 1.969246 0.663441 12 6 0 -0.388785 1.969246 -0.663441 13 1 0 -1.193354 1.514626 1.257007 14 1 0 0.419135 2.417679 1.257023 15 1 0 0.419135 2.417679 -1.257023 16 1 0 -1.193354 1.514626 -1.257007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 H 1.097706 2.130453 0.000000 4 H 1.098034 2.143210 1.851670 0.000000 5 H 2.115098 1.105204 2.465274 3.115367 0.000000 6 C 2.478122 1.449102 3.474184 2.792529 2.156777 7 C 3.006424 2.478122 4.102394 2.802633 3.404443 8 H 3.404443 2.156777 4.287164 3.865321 2.367129 9 H 4.102394 3.474184 5.197097 3.862991 4.287164 10 H 2.802633 2.792529 3.862991 2.211622 3.865321 11 C 2.946769 3.363090 3.443498 2.679551 4.092189 12 C 3.559862 3.637741 4.330544 3.180339 4.459474 13 H 2.841444 3.107931 3.133103 2.982451 3.567629 14 H 3.110042 3.896952 3.417229 2.605945 4.679306 15 H 4.150981 4.339279 4.974253 3.514409 5.277023 16 H 3.953731 3.647232 4.783503 3.801981 4.321917 6 7 8 9 10 6 C 0.000000 7 C 1.335842 0.000000 8 H 1.105204 2.115098 0.000000 9 H 2.130453 1.097706 2.465274 0.000000 10 H 2.143210 1.098034 3.115367 1.851670 0.000000 11 C 3.637741 3.559862 4.459474 4.330544 3.180339 12 C 3.363090 2.946769 4.092189 3.443498 2.679551 13 H 3.647232 3.953731 4.321917 4.783503 3.801982 14 H 4.339279 4.150981 5.277023 4.974253 3.514409 15 H 3.896952 3.110042 4.679306 3.417229 2.605945 16 H 3.107931 2.841444 3.567629 3.133103 2.982451 11 12 13 14 15 11 C 0.000000 12 C 1.326882 0.000000 13 H 1.098331 2.131227 0.000000 14 H 1.098256 2.131199 1.848142 0.000000 15 H 2.131199 1.098256 3.120252 2.514045 0.000000 16 H 2.131227 1.098331 2.514013 3.120252 1.848142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1001987 2.5368039 1.7966588 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1690514801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000091 0.000430 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000208 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789684783677E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.89D-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 -0.000297069 -0.000470279 -0.000017845 2 6 0.000331422 -0.001125061 0.000031922 3 1 -0.000013177 -0.000051475 -0.000002360 4 1 -0.000118577 -0.000005128 0.000017315 5 1 0.000107748 -0.000131164 -0.000012076 6 6 0.000331423 -0.001125062 -0.000031921 7 6 -0.000297070 -0.000470278 0.000017845 8 1 0.000107748 -0.000131165 0.000012075 9 1 -0.000013177 -0.000051476 0.000002360 10 1 -0.000118576 -0.000005125 -0.000017315 11 6 -0.000009945 0.001524942 0.000026885 12 6 -0.000009945 0.001524943 -0.000026885 13 1 0.000063752 0.000077837 -0.000014974 14 1 -0.000064154 0.000180326 -0.000014133 15 1 -0.000064154 0.000180327 0.000014133 16 1 0.000063752 0.000077837 0.000014975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524943 RMS 0.000413621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019595918 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.73571 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594063 -0.682881 1.503446 2 6 0 -0.217945 -1.402820 0.724567 3 1 0 0.539321 -0.730139 2.598770 4 1 0 1.356744 -0.000008 1.106272 5 1 0 -0.971465 -2.068546 1.183417 6 6 0 -0.217945 -1.402820 -0.724567 7 6 0 0.594063 -0.682881 -1.503446 8 1 0 -0.971465 -2.068546 -1.183417 9 1 0 0.539321 -0.730140 -2.598770 10 1 0 1.356744 -0.000008 -1.106272 11 6 0 -0.388766 1.987446 0.663404 12 6 0 -0.388766 1.987446 -0.663404 13 1 0 -1.187579 1.522745 1.256998 14 1 0 0.413578 2.445860 1.256958 15 1 0 0.413578 2.445860 -1.256958 16 1 0 -1.187579 1.522745 -1.256998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335785 0.000000 3 H 1.097709 2.130396 0.000000 4 H 1.098064 2.143182 1.851709 0.000000 5 H 2.115033 1.105226 2.465163 3.115342 0.000000 6 C 2.478248 1.449135 3.474266 2.792759 2.156708 7 C 3.006891 2.478248 4.102853 2.803323 3.404435 8 H 3.404435 2.156708 4.287044 3.865499 2.366835 9 H 4.102853 3.474266 5.197540 3.863755 4.287044 10 H 2.803323 2.792759 3.863755 2.212543 3.865499 11 C 2.966862 3.395118 3.462984 2.681960 4.130499 12 C 3.576567 3.667363 4.346078 3.182535 4.494592 13 H 2.846010 3.127716 3.139749 2.969019 3.598540 14 H 3.143621 3.936318 3.450108 2.625745 4.722670 15 H 4.176293 4.374655 4.996941 3.529403 5.315415 16 H 3.957156 3.664113 4.787966 3.791754 4.347379 6 7 8 9 10 6 C 0.000000 7 C 1.335785 0.000000 8 H 1.105226 2.115033 0.000000 9 H 2.130396 1.097709 2.465163 0.000000 10 H 2.143182 1.098064 3.115342 1.851709 0.000000 11 C 3.667363 3.576567 4.494592 4.346078 3.182535 12 C 3.395118 2.966862 4.130499 3.462984 2.681960 13 H 3.664113 3.957156 4.347379 4.787966 3.791754 14 H 4.374655 4.176293 5.315415 4.996941 3.529403 15 H 3.936318 3.143621 4.722670 3.450108 2.625745 16 H 3.127716 2.846010 3.598540 3.139749 2.969019 11 12 13 14 15 11 C 0.000000 12 C 1.326808 0.000000 13 H 1.098363 2.131195 0.000000 14 H 1.098274 2.131124 1.848200 0.000000 15 H 2.131124 1.098274 3.120227 2.513916 0.000000 16 H 2.131195 1.098363 2.513996 3.120227 1.848200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097360 2.4984762 1.7753187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9576823218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000094 0.000437 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000221 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787446650967E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318975 -0.000425793 -0.000025404 2 6 0.000330239 -0.001080902 0.000036345 3 1 -0.000015466 -0.000045997 -0.000002600 4 1 -0.000122289 -0.000005505 0.000017443 5 1 0.000110522 -0.000124122 -0.000012847 6 6 0.000330237 -0.001080899 -0.000036347 7 6 -0.000318974 -0.000425795 0.000025405 8 1 0.000110522 -0.000124120 0.000012847 9 1 -0.000015466 -0.000045995 0.000002600 10 1 -0.000122289 -0.000005507 -0.000017443 11 6 0.000012831 0.001438775 0.000033577 12 6 0.000012831 0.001438774 -0.000033577 13 1 0.000076480 0.000070263 -0.000018812 14 1 -0.000073342 0.000173280 -0.000018010 15 1 -0.000073342 0.000173280 0.000018010 16 1 0.000076480 0.000070263 0.000018812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438775 RMS 0.000394022 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023497843 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.98522 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590018 -0.687964 1.503658 2 6 0 -0.213952 -1.416565 0.724582 3 1 0 0.536516 -0.736985 2.598969 4 1 0 1.343889 0.004797 1.106698 5 1 0 -0.959475 -2.091369 1.183282 6 6 0 -0.213952 -1.416565 -0.724582 7 6 0 0.590018 -0.687964 -1.503658 8 1 0 -0.959475 -2.091369 -1.183282 9 1 0 0.536516 -0.736985 -2.598969 10 1 0 1.343889 0.004797 -1.106698 11 6 0 -0.388469 2.005358 0.663371 12 6 0 -0.388469 2.005358 -0.663371 13 1 0 -1.180661 1.529393 1.256984 14 1 0 0.407413 2.474978 1.256904 15 1 0 0.407413 2.474978 -1.256904 16 1 0 -1.180661 1.529392 -1.256984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 H 1.097713 2.130343 0.000000 4 H 1.098096 2.143164 1.851747 0.000000 5 H 2.114974 1.105247 2.465059 3.115327 0.000000 6 C 2.478362 1.449163 3.474338 2.792978 2.156643 7 C 3.007316 2.478362 4.103269 2.803961 3.404427 8 H 3.404427 2.156643 4.286931 3.865671 2.366564 9 H 4.103269 3.474338 5.197939 3.864462 4.286931 10 H 2.803961 2.792978 3.864462 2.213396 3.865671 11 C 2.986219 3.426918 3.481750 2.683254 4.168876 12 C 3.592692 3.696814 4.361068 3.183780 4.529829 13 H 2.848301 3.145894 3.144215 2.953021 3.628260 14 H 3.177803 3.976628 3.483463 2.646005 4.767109 15 H 4.202171 4.410951 5.020073 3.544770 5.354850 16 H 3.958929 3.679647 4.790986 3.779516 4.371926 6 7 8 9 10 6 C 0.000000 7 C 1.335735 0.000000 8 H 1.105247 2.114974 0.000000 9 H 2.130343 1.097713 2.465059 0.000000 10 H 2.143164 1.098096 3.115327 1.851747 0.000000 11 C 3.696814 3.592692 4.529829 4.361068 3.183780 12 C 3.426918 2.986219 4.168876 3.481750 2.683254 13 H 3.679647 3.958929 4.371926 4.790986 3.779516 14 H 4.410951 4.202171 5.354850 5.020073 3.544770 15 H 3.976628 3.177803 4.767109 3.483463 2.646005 16 H 3.145894 2.848301 3.628260 3.144215 2.953021 11 12 13 14 15 11 C 0.000000 12 C 1.326742 0.000000 13 H 1.098402 2.131168 0.000000 14 H 1.098295 2.131062 1.848273 0.000000 15 H 2.131062 1.098295 3.120215 2.513807 0.000000 16 H 2.131168 1.098402 2.513969 3.120215 1.848273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201084 2.4616346 1.7545330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7545395275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000097 0.000441 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000234 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785300374830E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.92D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338880 -0.000386367 -0.000032478 2 6 0.000328868 -0.001037849 0.000040670 3 1 -0.000017491 -0.000041149 -0.000002841 4 1 -0.000125666 -0.000006317 0.000017591 5 1 0.000113067 -0.000117046 -0.000013605 6 6 0.000328869 -0.001037851 -0.000040669 7 6 -0.000338880 -0.000386366 0.000032477 8 1 0.000113066 -0.000117048 0.000013604 9 1 -0.000017490 -0.000041150 0.000002840 10 1 -0.000125665 -0.000006314 -0.000017590 11 6 0.000033688 0.001358788 0.000042174 12 6 0.000033688 0.001358788 -0.000042174 13 1 0.000091665 0.000064109 -0.000023778 14 1 -0.000085252 0.000165830 -0.000022997 15 1 -0.000085252 0.000165831 0.000022997 16 1 0.000091665 0.000064110 0.000023778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358788 RMS 0.000376083 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028411028 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 7.23474 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585598 -0.692713 1.503850 2 6 0 -0.209854 -1.430333 0.724594 3 1 0 0.533306 -0.743376 2.599149 4 1 0 1.330316 0.010045 1.107091 5 1 0 -0.946982 -2.114422 1.183158 6 6 0 -0.209854 -1.430333 -0.724594 7 6 0 0.585598 -0.692713 -1.503850 8 1 0 -0.946982 -2.114422 -1.183158 9 1 0 0.533306 -0.743376 -2.599149 10 1 0 1.330315 0.010045 -1.107091 11 6 0 -0.387895 2.022955 0.663342 12 6 0 -0.387895 2.022955 -0.663342 13 1 0 -1.172441 1.534394 1.256965 14 1 0 0.400488 2.505134 1.256859 15 1 0 0.400488 2.505134 -1.256859 16 1 0 -1.172441 1.534394 -1.256965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335689 0.000000 3 H 1.097716 2.130294 0.000000 4 H 1.098131 2.143156 1.851784 0.000000 5 H 2.114923 1.105267 2.464964 3.115322 0.000000 6 C 2.478465 1.449189 3.474401 2.793185 2.156584 7 C 3.007700 2.478465 4.103645 2.804548 3.404419 8 H 3.404419 2.156584 4.286824 3.865835 2.366316 9 H 4.103645 3.474401 5.198297 3.865111 4.286824 10 H 2.804548 2.793185 3.865111 2.214183 3.865835 11 C 3.004828 3.458417 3.499792 2.683462 4.207216 12 C 3.608222 3.726025 4.375505 3.184099 4.565087 13 H 2.848097 3.162214 3.146310 2.934262 3.656519 14 H 3.212709 4.017926 3.517414 2.666923 4.812630 15 H 4.228713 4.448211 5.043735 3.560662 5.395337 16 H 3.958889 3.693610 4.792433 3.765128 4.395325 6 7 8 9 10 6 C 0.000000 7 C 1.335689 0.000000 8 H 1.105267 2.114923 0.000000 9 H 2.130294 1.097716 2.464964 0.000000 10 H 2.143156 1.098131 3.115322 1.851784 0.000000 11 C 3.726025 3.608222 4.565087 4.375505 3.184099 12 C 3.458417 3.004828 4.207216 3.499792 2.683461 13 H 3.693610 3.958889 4.395325 4.792433 3.765128 14 H 4.448211 4.228713 5.395337 5.043735 3.560662 15 H 4.017926 3.212709 4.812630 3.517414 2.666923 16 H 3.162214 2.848097 3.656519 3.146310 2.934261 11 12 13 14 15 11 C 0.000000 12 C 1.326685 0.000000 13 H 1.098449 2.131146 0.000000 14 H 1.098321 2.131014 1.848362 0.000000 15 H 2.131014 1.098321 3.120217 2.513719 0.000000 16 H 2.131146 1.098449 2.513929 3.120217 1.848362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313261 2.4262741 1.7343180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5599471165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000098 0.000444 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000247 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783236454360E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357126 -0.000351297 -0.000039079 2 6 0.000327304 -0.000995940 0.000044849 3 1 -0.000019319 -0.000036827 -0.000003071 4 1 -0.000128643 -0.000007462 0.000017723 5 1 0.000115343 -0.000109993 -0.000014329 6 6 0.000327303 -0.000995938 -0.000044851 7 6 -0.000357125 -0.000351299 0.000039079 8 1 0.000115344 -0.000109992 0.000014330 9 1 -0.000019319 -0.000036825 0.000003071 10 1 -0.000128644 -0.000007465 -0.000017723 11 6 0.000052977 0.001284255 0.000053182 12 6 0.000052978 0.001284254 -0.000053182 13 1 0.000109861 0.000059814 -0.000030163 14 1 -0.000100398 0.000157452 -0.000029378 15 1 -0.000100398 0.000157451 0.000029379 16 1 0.000109861 0.000059813 0.000030162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284255 RMS 0.000359688 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034666480 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 7.48425 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516270 -0.334211 1.409506 2 6 0 -0.269322 -1.233717 0.693830 3 1 0 0.374417 -0.236398 2.495250 4 1 0 1.521066 -0.058569 1.051436 5 1 0 -1.023610 -1.835562 1.225457 6 6 0 -0.269322 -1.233717 -0.693830 7 6 0 0.516270 -0.334211 -1.409506 8 1 0 -1.023610 -1.835562 -1.225457 9 1 0 0.374417 -0.236398 -2.495250 10 1 0 1.521066 -0.058569 -1.051436 11 6 0 -0.260798 1.463901 0.698394 12 6 0 -0.260798 1.463901 -0.698394 13 1 0 -1.209491 1.323980 1.238028 14 1 0 0.502526 2.045177 1.238334 15 1 0 0.502526 2.045177 -1.238334 16 1 0 -1.209491 1.323980 -1.238028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392286 0.000000 3 H 1.099332 2.157350 0.000000 4 H 1.101729 2.171254 1.852304 0.000000 5 H 2.158509 1.101723 2.474708 3.108595 0.000000 6 C 2.418738 1.387660 3.402834 2.762683 2.148216 7 C 2.819013 2.418738 3.908556 2.672420 3.401223 8 H 3.401223 2.148216 4.284328 3.849327 2.450914 9 H 3.908556 3.402834 4.990500 3.731677 4.284328 10 H 2.672420 2.762683 3.731677 2.102871 3.849327 11 C 2.083920 2.697635 2.554057 2.370147 3.427263 12 C 2.877548 3.035704 3.673401 2.924869 3.894809 13 H 2.399427 2.778827 2.554241 3.066301 3.165030 14 H 2.385577 3.412240 2.608033 2.344804 4.170059 15 H 3.559878 3.883317 4.377402 3.272036 4.843500 16 H 3.568934 3.340330 4.345217 3.822176 4.010737 6 7 8 9 10 6 C 0.000000 7 C 1.392286 0.000000 8 H 1.101723 2.158509 0.000000 9 H 2.157350 1.099332 2.474708 0.000000 10 H 2.171254 1.101729 3.108595 1.852304 0.000000 11 C 3.035704 2.877548 3.894809 3.673401 2.924869 12 C 2.697635 2.083920 3.427263 2.554057 2.370147 13 H 3.340330 3.568934 4.010737 4.345217 3.822176 14 H 3.883317 3.559878 4.843500 4.377402 3.272036 15 H 3.412240 2.385577 4.170059 2.608033 2.344804 16 H 2.778827 2.399427 3.165030 2.554241 3.066301 11 12 13 14 15 11 C 0.000000 12 C 1.396787 0.000000 13 H 1.100365 2.160863 0.000000 14 H 1.100945 2.161356 1.857721 0.000000 15 H 2.161356 1.100945 3.095723 2.476668 0.000000 16 H 2.160863 1.100365 2.476057 3.095723 1.857721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3904954 3.8934300 2.4707081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2993020900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000293 0.001977 0.000000 Rot= 0.999985 0.000000 0.000000 0.005474 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110492594601 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.16D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.07D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003273586 0.014396704 -0.003600010 2 6 -0.002208509 -0.001812336 -0.004295423 3 1 -0.000134563 0.000182299 -0.000184877 4 1 0.000266372 -0.001056541 0.000437808 5 1 0.000557037 -0.000461065 0.000164209 6 6 -0.002208507 -0.001812337 0.004295424 7 6 -0.003273587 0.014396705 0.003600010 8 1 0.000557038 -0.000461065 -0.000164210 9 1 -0.000134562 0.000182299 0.000184877 10 1 0.000266372 -0.001056541 -0.000437808 11 6 0.005442466 -0.012814402 0.006937788 12 6 0.005442466 -0.012814401 -0.006937788 13 1 -0.000120116 0.000843369 -0.000377942 14 1 -0.000529102 0.000721971 -0.000414557 15 1 -0.000529102 0.000721971 0.000414557 16 1 -0.000120117 0.000843369 0.000377942 ------------------------------------------------------------------- Cartesian Forces: Max 0.014396705 RMS 0.004579721 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 = 0.000013850 at pt 28 Maximum DWI gradient std dev = 0.038597442 at pt 1 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 = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 0.24956 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512056 -0.317687 1.405351 2 6 0 -0.271758 -1.235673 0.688970 3 1 0 0.372494 -0.234061 2.493117 4 1 0 1.528403 -0.072451 1.056308 5 1 0 -1.016143 -1.842561 1.228229 6 6 0 -0.271758 -1.235673 -0.688970 7 6 0 0.512056 -0.317687 -1.405351 8 1 0 -1.016143 -1.842561 -1.228229 9 1 0 0.372494 -0.234061 -2.493117 10 1 0 1.528403 -0.072451 -1.056308 11 6 0 -0.254418 1.448937 0.706017 12 6 0 -0.254418 1.448937 -0.706017 13 1 0 -1.213583 1.335481 1.234212 14 1 0 0.496968 2.056946 1.234159 15 1 0 0.496968 2.056946 -1.234159 16 1 0 -1.213583 1.335481 -1.234212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403661 0.000000 3 H 1.099866 2.161766 0.000000 4 H 1.102241 2.174535 1.851125 0.000000 5 H 2.166103 1.101464 2.472959 3.104442 0.000000 6 C 2.417280 1.377940 3.397641 2.763994 2.144312 7 C 2.810702 2.417280 3.901861 2.674484 3.405345 8 H 3.405345 2.144312 4.285324 3.850599 2.456458 9 H 3.901861 3.397641 4.986233 3.736396 4.285324 10 H 2.674484 2.763994 3.736396 2.112615 3.850599 11 C 2.048783 2.684719 2.533619 2.369763 3.418609 12 C 2.857677 3.025461 3.668781 2.932381 3.893005 13 H 2.395847 2.791980 2.562019 3.087460 3.184175 14 H 2.380844 3.424837 2.617094 2.372724 4.182786 15 H 3.550510 3.889820 4.376846 3.293087 4.853763 16 H 3.560630 3.346116 4.344201 3.840213 4.025239 6 7 8 9 10 6 C 0.000000 7 C 1.403661 0.000000 8 H 1.101464 2.166103 0.000000 9 H 2.161766 1.099866 2.472959 0.000000 10 H 2.174535 1.102241 3.104442 1.851125 0.000000 11 C 3.025461 2.857677 3.893005 3.668781 2.932381 12 C 2.684719 2.048783 3.418609 2.533619 2.369763 13 H 3.346116 3.560630 4.025239 4.344201 3.840213 14 H 3.889820 3.550510 4.853763 4.376846 3.293087 15 H 3.424837 2.380844 4.182786 2.617094 2.372724 16 H 2.791980 2.395847 3.184175 2.562019 3.087460 11 12 13 14 15 11 C 0.000000 12 C 1.412034 0.000000 13 H 1.100844 2.167339 0.000000 14 H 1.101449 2.167611 1.856474 0.000000 15 H 2.167611 1.101449 3.088584 2.468317 0.000000 16 H 2.167339 1.100844 2.468424 3.088584 1.856474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023647 3.9269320 2.4855440 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3868616294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000138 0.000192 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106927204664 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.70D-04 Max=6.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.32D-07 Max=5.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.95D-08 Max=7.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=6.69D-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 -0.007453553 0.028352519 -0.007521054 2 6 -0.003944789 -0.002956192 -0.007079515 3 1 -0.000311551 0.000400959 -0.000377779 4 1 0.000767895 -0.002039081 0.000776432 5 1 0.001163630 -0.001013871 0.000400079 6 6 -0.003944789 -0.002956191 0.007079515 7 6 -0.007453552 0.028352519 0.007521054 8 1 0.001163630 -0.001013871 -0.000400079 9 1 -0.000311551 0.000400959 0.000377779 10 1 0.000767895 -0.002039082 -0.000776432 11 6 0.011098524 -0.025859033 0.012830871 12 6 0.011098524 -0.025859033 -0.012830871 13 1 -0.000376228 0.001612819 -0.000681849 14 1 -0.000943928 0.001501880 -0.000716728 15 1 -0.000943928 0.001501880 0.000716728 16 1 -0.000376227 0.001612819 0.000681848 ------------------------------------------------------------------- Cartesian Forces: Max 0.028352519 RMS 0.009041723 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 = 0.000011179 at pt 13 Maximum DWI gradient std dev = 0.012700636 at pt 12 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.49904 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507516 -0.301117 1.400972 2 6 0 -0.274037 -1.237325 0.684924 3 1 0 0.370218 -0.231134 2.490669 4 1 0 1.534666 -0.086050 1.061251 5 1 0 -1.007985 -1.849991 1.231261 6 6 0 -0.274037 -1.237325 -0.684924 7 6 0 0.507516 -0.301117 -1.400972 8 1 0 -1.007985 -1.849991 -1.231261 9 1 0 0.370218 -0.231134 -2.490669 10 1 0 1.534666 -0.086050 -1.061251 11 6 0 -0.247859 1.433728 0.713337 12 6 0 -0.247859 1.433728 -0.713337 13 1 0 -1.216917 1.346221 1.229842 14 1 0 0.491232 2.067766 1.229623 15 1 0 0.491232 2.067766 -1.229623 16 1 0 -1.216917 1.346221 -1.229842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414226 0.000000 3 H 1.100540 2.165225 0.000000 4 H 1.103041 2.176801 1.849385 0.000000 5 H 2.173605 1.101146 2.471083 3.099268 0.000000 6 C 2.416252 1.369849 3.392916 2.765135 2.141449 7 C 2.801944 2.416252 3.894691 2.676534 3.409458 8 H 3.409458 2.141449 4.286362 3.851256 2.462521 9 H 3.894691 3.392916 4.981338 3.740739 4.286362 10 H 2.676534 2.765135 3.740739 2.122502 3.851256 11 C 2.013236 2.671332 2.512507 2.368156 3.410109 12 C 2.837355 3.015020 3.663255 2.938756 3.891280 13 H 2.390958 2.803689 2.568410 3.106611 3.203034 14 H 2.375128 3.435981 2.624847 2.399172 4.194815 15 H 3.540043 3.895479 4.374947 3.312972 4.863375 16 H 3.550856 3.351129 4.341572 3.856387 4.039363 6 7 8 9 10 6 C 0.000000 7 C 1.414226 0.000000 8 H 1.101146 2.173605 0.000000 9 H 2.165225 1.100540 2.471083 0.000000 10 H 2.176801 1.103041 3.099268 1.849385 0.000000 11 C 3.015020 2.837355 3.891280 3.663255 2.938756 12 C 2.671332 2.013236 3.410109 2.512507 2.368156 13 H 3.351129 3.550856 4.039363 4.341572 3.856387 14 H 3.895479 3.540043 4.863375 4.374947 3.312972 15 H 3.435981 2.375128 4.194815 2.624847 2.399172 16 H 2.803689 2.390958 3.203034 2.568410 3.106611 11 12 13 14 15 11 C 0.000000 12 C 1.426674 0.000000 13 H 1.101593 2.173172 0.000000 14 H 1.102185 2.173328 1.854292 0.000000 15 H 2.173328 1.102185 3.080157 2.459246 0.000000 16 H 2.173172 1.101593 2.459684 3.080157 1.854292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153821 3.9622988 2.5007158 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4911114731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000133 0.000140 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101269428021 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.90D-04 Max=6.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.95D-05 Max=6.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.69D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.36D-08 Max=6.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.87D-09 Max=9.35D-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 -0.011285158 0.039454673 -0.010919696 2 6 -0.005110713 -0.003380259 -0.008221512 3 1 -0.000489487 0.000648503 -0.000546976 4 1 0.000933868 -0.002639140 0.001033754 5 1 0.001729166 -0.001498180 0.000613067 6 6 -0.005110713 -0.003380259 0.008221512 7 6 -0.011285158 0.039454673 0.010919696 8 1 0.001729166 -0.001498180 -0.000613067 9 1 -0.000489487 0.000648504 0.000546976 10 1 0.000933868 -0.002639140 -0.001033754 11 6 0.015892819 -0.036525810 0.016809965 12 6 0.015892819 -0.036525810 -0.016809965 13 1 -0.000432877 0.002013487 -0.000983305 14 1 -0.001237617 0.001926725 -0.001020730 15 1 -0.001237617 0.001926725 0.001020730 16 1 -0.000432877 0.002013487 0.000983305 ------------------------------------------------------------------- Cartesian Forces: Max 0.039454673 RMS 0.012590780 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 = 0.000013813 at pt 28 Maximum DWI gradient std dev = 0.007630506 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.74853 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502543 -0.284496 1.396309 2 6 0 -0.276118 -1.238607 0.681677 3 1 0 0.367581 -0.227573 2.487914 4 1 0 1.539529 -0.098573 1.066086 5 1 0 -0.999142 -1.857750 1.234524 6 6 0 -0.276118 -1.238607 -0.681677 7 6 0 0.502543 -0.284496 -1.396309 8 1 0 -0.999142 -1.857750 -1.234524 9 1 0 0.367581 -0.227573 -2.487914 10 1 0 1.539529 -0.098573 -1.066086 11 6 0 -0.241067 1.418209 0.720170 12 6 0 -0.241067 1.418209 -0.720170 13 1 0 -1.219251 1.355620 1.225043 14 1 0 0.485625 2.077223 1.224684 15 1 0 0.485625 2.077223 -1.224684 16 1 0 -1.219251 1.355620 -1.225043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423847 0.000000 3 H 1.101388 2.167725 0.000000 4 H 1.104062 2.178078 1.847078 0.000000 5 H 2.180909 1.100792 2.469089 3.093207 0.000000 6 C 2.415506 1.363354 3.388635 2.766031 2.139609 7 C 2.792618 2.415506 3.886984 2.678301 3.413425 8 H 3.413425 2.139609 4.287418 3.851281 2.469048 9 H 3.886984 3.388635 4.975828 3.744465 4.287418 10 H 2.678301 2.766031 3.744465 2.132172 3.851281 11 C 1.977201 2.657326 2.490777 2.364489 3.401639 12 C 2.816318 3.004177 3.656618 2.943104 3.889398 13 H 2.384090 2.813318 2.572815 3.122629 3.220914 14 H 2.368007 3.445263 2.630925 2.422799 4.205787 15 H 3.528117 3.899897 4.371430 3.330530 4.871986 16 H 3.539215 3.354861 4.337117 3.869731 4.052612 6 7 8 9 10 6 C 0.000000 7 C 1.423847 0.000000 8 H 1.100792 2.180909 0.000000 9 H 2.167725 1.101388 2.469089 0.000000 10 H 2.178078 1.104062 3.093207 1.847078 0.000000 11 C 3.004177 2.816318 3.889398 3.656618 2.943104 12 C 2.657326 1.977201 3.401639 2.490777 2.364489 13 H 3.354861 3.539215 4.052612 4.337117 3.869731 14 H 3.899897 3.528117 4.871986 4.371430 3.330530 15 H 3.445263 2.368007 4.205787 2.630925 2.422799 16 H 2.813318 2.384090 3.220914 2.572815 3.122629 11 12 13 14 15 11 C 0.000000 12 C 1.440341 0.000000 13 H 1.102568 2.178214 0.000000 14 H 1.103139 2.178265 1.851300 0.000000 15 H 2.178265 1.103139 3.070583 2.449369 0.000000 16 H 2.178214 1.102568 2.450087 3.070583 1.851300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4302632 4.0003109 2.5165827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6189972664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000137 0.000086 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940595729373E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.05D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=5.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.17D-09 Max=5.63D-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 -0.014762577 0.047342018 -0.013791373 2 6 -0.005587502 -0.003031952 -0.007902813 3 1 -0.000674035 0.000935654 -0.000715124 4 1 0.000844083 -0.002851453 0.001173402 5 1 0.002219453 -0.001860062 0.000789146 6 6 -0.005587502 -0.003031952 0.007902813 7 6 -0.014762577 0.047342018 0.013791373 8 1 0.002219453 -0.001860062 -0.000789146 9 1 -0.000674035 0.000935654 0.000715124 10 1 0.000844083 -0.002851454 -0.001173402 11 6 0.019675370 -0.044574622 0.018722888 12 6 0.019675370 -0.044574622 -0.018722888 13 1 -0.000322340 0.002056861 -0.001242668 14 1 -0.001392452 0.001983557 -0.001281912 15 1 -0.001392452 0.001983557 0.001281912 16 1 -0.000322340 0.002056861 0.001242668 ------------------------------------------------------------------- Cartesian Forces: Max 0.047342018 RMS 0.015153793 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 = 0.000011760 at pt 45 Maximum DWI gradient std dev = 0.005155925 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.99802 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497123 -0.267873 1.391369 2 6 0 -0.277988 -1.239501 0.679140 3 1 0 0.364556 -0.223291 2.484848 4 1 0 1.542948 -0.109709 1.070677 5 1 0 -0.989669 -1.865684 1.237981 6 6 0 -0.277988 -1.239501 -0.679140 7 6 0 0.497123 -0.267873 -1.391369 8 1 0 -0.989669 -1.865684 -1.237981 9 1 0 0.364556 -0.223291 -2.484848 10 1 0 1.542948 -0.109709 -1.070677 11 6 0 -0.234053 1.402410 0.726469 12 6 0 -0.234053 1.402410 -0.726469 13 1 0 -1.220547 1.363419 1.219911 14 1 0 0.480337 2.085056 1.219430 15 1 0 0.480337 2.085056 -1.219430 16 1 0 -1.220547 1.363419 -1.219911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432525 0.000000 3 H 1.102388 2.169361 0.000000 4 H 1.105265 2.178426 1.844285 0.000000 5 H 2.187939 1.100408 2.466993 3.086355 0.000000 6 C 2.414925 1.358280 3.384725 2.766604 2.138679 7 C 2.782737 2.414925 3.878739 2.679633 3.417167 8 H 3.417167 2.138679 4.288454 3.850649 2.475963 9 H 3.878739 3.384725 4.969696 3.747435 4.288454 10 H 2.679633 2.766604 3.747435 2.141354 3.850649 11 C 1.940761 2.642701 2.468428 2.358541 3.393087 12 C 2.794584 2.992885 3.648807 2.945160 3.887217 13 H 2.375057 2.820646 2.574930 3.135168 3.237396 14 H 2.359262 3.452485 2.634987 2.443003 4.215401 15 H 3.514658 3.902858 4.366182 3.345254 4.879357 16 H 3.525661 3.357083 4.330755 3.879923 4.064683 6 7 8 9 10 6 C 0.000000 7 C 1.432525 0.000000 8 H 1.100408 2.187939 0.000000 9 H 2.169361 1.102388 2.466993 0.000000 10 H 2.178426 1.105265 3.086355 1.844285 0.000000 11 C 2.992885 2.794584 3.887217 3.648807 2.945160 12 C 2.642701 1.940761 3.393087 2.468428 2.358541 13 H 3.357083 3.525661 4.064683 4.330755 3.879923 14 H 3.902858 3.514658 4.879357 4.366182 3.345254 15 H 3.452485 2.359262 4.215401 2.634987 2.443003 16 H 2.820646 2.375057 3.237396 2.574930 3.135168 11 12 13 14 15 11 C 0.000000 12 C 1.452938 0.000000 13 H 1.103710 2.182450 0.000000 14 H 1.104250 2.182402 1.847638 0.000000 15 H 2.182402 1.104250 3.060090 2.438859 0.000000 16 H 2.182450 1.103710 2.439823 3.060090 1.847638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4472328 4.0411981 2.5332617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7727448635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000145 0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000107 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857624960160E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.56D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.89D-05 Max=4.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.22D-09 Max=2.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017868745 0.052745498 -0.016181504 2 6 -0.005582895 -0.002195014 -0.006867742 3 1 -0.000856919 0.001240535 -0.000871133 4 1 0.000601602 -0.002775691 0.001216554 5 1 0.002631361 -0.002104040 0.000927796 6 6 -0.005582895 -0.002195013 0.006867742 7 6 -0.017868744 0.052745498 0.016181504 8 1 0.002631361 -0.002104040 -0.000927796 9 1 -0.000856919 0.001240535 0.000871133 10 1 0.000601602 -0.002775691 -0.001216554 11 6 0.022615651 -0.050539091 0.019186399 12 6 0.022615651 -0.050539092 -0.019186399 13 1 -0.000116876 0.001847313 -0.001446261 14 1 -0.001423179 0.001780489 -0.001483430 15 1 -0.001423179 0.001780489 0.001483430 16 1 -0.000116876 0.001847313 0.001446261 ------------------------------------------------------------------- Cartesian Forces: Max 0.052745498 RMS 0.016977759 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 = 0.000008676 at pt 45 Maximum DWI gradient std dev = 0.003846710 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 1.24750 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491274 -0.251296 1.386179 2 6 0 -0.279648 -1.240020 0.677190 3 1 0 0.361141 -0.218276 2.481496 4 1 0 1.544977 -0.119289 1.074935 5 1 0 -0.979632 -1.873648 1.241587 6 6 0 -0.279648 -1.240020 -0.677190 7 6 0 0.491274 -0.251296 -1.386179 8 1 0 -0.979632 -1.873648 -1.241587 9 1 0 0.361141 -0.218276 -2.481496 10 1 0 1.544977 -0.119289 -1.074935 11 6 0 -0.226841 1.386380 0.732234 12 6 0 -0.226841 1.386380 -0.732234 13 1 0 -1.220850 1.369509 1.214544 14 1 0 0.475517 2.091150 1.213964 15 1 0 0.475517 2.091150 -1.213964 16 1 0 -1.220850 1.369509 -1.214544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440334 0.000000 3 H 1.103514 2.170275 0.000000 4 H 1.106611 2.177957 1.841108 0.000000 5 H 2.194652 1.100003 2.464814 3.078831 0.000000 6 C 2.414413 1.354381 3.381105 2.766810 2.138497 7 C 2.772359 2.414413 3.870005 2.680448 3.420636 8 H 3.420636 2.138497 4.289439 3.849377 2.483175 9 H 3.870005 3.381105 4.962993 3.749596 4.289439 10 H 2.680448 2.766810 3.749596 2.149871 3.849377 11 C 1.904026 2.627508 2.445519 2.350281 3.384364 12 C 2.772246 2.981148 3.639877 2.944866 3.884643 13 H 2.363860 2.825642 2.574670 3.144171 3.252228 14 H 2.348820 3.457614 2.636885 2.459494 4.223487 15 H 3.499721 3.904284 4.359238 3.356910 4.885368 16 H 3.510290 3.357702 4.322554 3.886906 4.075394 6 7 8 9 10 6 C 0.000000 7 C 1.440334 0.000000 8 H 1.100003 2.194652 0.000000 9 H 2.170275 1.103514 2.464814 0.000000 10 H 2.177957 1.106611 3.078831 1.841108 0.000000 11 C 2.981148 2.772246 3.884643 3.639877 2.944866 12 C 2.627508 1.904026 3.384364 2.445519 2.350281 13 H 3.357702 3.510290 4.075394 4.322554 3.886906 14 H 3.904284 3.499721 4.885368 4.359238 3.356910 15 H 3.457614 2.348820 4.223487 2.636885 2.459494 16 H 2.825642 2.363860 3.252228 2.574670 3.144171 11 12 13 14 15 11 C 0.000000 12 C 1.464467 0.000000 13 H 1.104972 2.185928 0.000000 14 H 1.105473 2.185794 1.843482 0.000000 15 H 2.185794 1.105473 3.048947 2.427929 0.000000 16 H 2.185928 1.104972 2.429087 3.048947 1.843482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4663307 4.0849709 2.5507753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9525302632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000156 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000123 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767014286572E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.63D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.64D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.63D-08 Max=9.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020584143 0.056391865 -0.018121093 2 6 -0.005309741 -0.001137092 -0.005659240 3 1 -0.001029866 0.001538405 -0.001006367 4 1 0.000292777 -0.002519106 0.001193874 5 1 0.002974176 -0.002251360 0.001033273 6 6 -0.005309741 -0.001137092 0.005659240 7 6 -0.020584142 0.056391865 0.018121093 8 1 0.002974176 -0.002251359 -0.001033273 9 1 -0.001029866 0.001538405 0.001006367 10 1 0.000292777 -0.002519106 -0.001193874 11 6 0.024893973 -0.054942259 0.018820592 12 6 0.024893973 -0.054942260 -0.018820592 13 1 0.000123422 0.001492526 -0.001596606 14 1 -0.001360599 0.001427021 -0.001626375 15 1 -0.001360599 0.001427021 0.001626375 16 1 0.000123422 0.001492526 0.001596606 ------------------------------------------------------------------- Cartesian Forces: Max 0.056391865 RMS 0.018285715 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 = 0.000006257 at pt 45 Maximum DWI gradient std dev = 0.002892447 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 1.49699 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485037 -0.234803 1.380785 2 6 0 -0.281111 -1.240192 0.675702 3 1 0 0.357356 -0.212568 2.477904 4 1 0 1.545741 -0.127276 1.078824 5 1 0 -0.969096 -1.881532 1.245301 6 6 0 -0.281111 -1.240192 -0.675702 7 6 0 0.485037 -0.234803 -1.380785 8 1 0 -0.969096 -1.881532 -1.245301 9 1 0 0.357356 -0.212568 -2.477904 10 1 0 1.545741 -0.127276 -1.078824 11 6 0 -0.219463 1.370176 0.737500 12 6 0 -0.219463 1.370176 -0.737500 13 1 0 -1.220264 1.373917 1.209021 14 1 0 0.471260 2.095522 1.208383 15 1 0 0.471260 2.095522 -1.208383 16 1 0 -1.220264 1.373917 -1.209021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447388 0.000000 3 H 1.104748 2.170619 0.000000 4 H 1.108077 2.176805 1.837650 0.000000 5 H 2.201040 1.099583 2.462565 3.070754 0.000000 6 C 2.413903 1.351403 3.377704 2.766646 2.138900 7 C 2.761569 2.413903 3.860865 2.680733 3.423820 8 H 3.423820 2.138900 4.290358 3.847515 2.490602 9 H 3.860865 3.377704 4.955809 3.750980 4.290358 10 H 2.680733 2.766646 3.750980 2.157648 3.847515 11 C 1.867109 2.611827 2.422149 2.339831 3.375414 12 C 2.749438 2.969000 3.629962 2.942336 3.881630 13 H 2.350646 2.828428 2.572137 3.149813 3.265326 14 H 2.336735 3.460752 2.636653 2.472272 4.230006 15 H 3.483446 3.904206 4.350744 3.365510 4.890006 16 H 3.493298 3.356748 4.312684 3.890836 4.084696 6 7 8 9 10 6 C 0.000000 7 C 1.447388 0.000000 8 H 1.099583 2.201040 0.000000 9 H 2.170619 1.104748 2.462565 0.000000 10 H 2.176805 1.108077 3.070754 1.837650 0.000000 11 C 2.969000 2.749438 3.881630 3.629962 2.942336 12 C 2.611827 1.867109 3.375414 2.422149 2.339831 13 H 3.356748 3.493298 4.084696 4.312684 3.890836 14 H 3.904206 3.483446 4.890006 4.350744 3.365510 15 H 3.460752 2.336735 4.230006 2.636653 2.472272 16 H 2.828428 2.350646 3.265326 2.572137 3.149813 11 12 13 14 15 11 C 0.000000 12 C 1.475000 0.000000 13 H 1.106323 2.188735 0.000000 14 H 1.106778 2.188535 1.839013 0.000000 15 H 2.188535 1.106778 3.037403 2.416766 0.000000 16 H 2.188735 1.106323 2.418043 3.037403 1.839013 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4874522 4.1314832 2.5690736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1569662269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000171 -0.000058 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671005285679E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.09D-06 Max=4.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.21D-07 Max=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.50D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022876902 0.058724281 -0.019620929 2 6 -0.004906081 -0.000029251 -0.004539148 3 1 -0.001187390 0.001810381 -0.001116034 4 1 -0.000028066 -0.002164853 0.001132457 5 1 0.003258034 -0.002323702 0.001110915 6 6 -0.004906081 -0.000029251 0.004539148 7 6 -0.022876902 0.058724281 0.019620930 8 1 0.003258034 -0.002323702 -0.001110915 9 1 -0.001187390 0.001810381 0.001116034 10 1 -0.000028066 -0.002164853 -0.001132457 11 6 0.026614515 -0.058095314 0.018017104 12 6 0.026614515 -0.058095314 -0.018017104 13 1 0.000361185 0.001074389 -0.001702715 14 1 -0.001235296 0.001004069 -0.001718992 15 1 -0.001235296 0.001004069 0.001718992 16 1 0.000361185 0.001074389 0.001702715 ------------------------------------------------------------------- Cartesian Forces: Max 0.058724281 RMS 0.019201115 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 = 0.000004949 at pt 33 Maximum DWI gradient std dev = 0.002228602 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 1.74649 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478460 -0.218424 1.375231 2 6 0 -0.282400 -1.240054 0.674561 3 1 0 0.353224 -0.206237 2.474122 4 1 0 1.545397 -0.133736 1.082349 5 1 0 -0.958098 -1.889268 1.249096 6 6 0 -0.282400 -1.240054 -0.674561 7 6 0 0.478460 -0.218424 -1.375231 8 1 0 -0.958098 -1.889268 -1.249096 9 1 0 0.353224 -0.206237 -2.474122 10 1 0 1.545397 -0.133736 -1.082349 11 6 0 -0.211951 1.353849 0.742318 12 6 0 -0.211951 1.353849 -0.742318 13 1 0 -1.218915 1.376764 1.203396 14 1 0 0.467611 2.098280 1.202752 15 1 0 0.467611 2.098280 -1.202752 16 1 0 -1.218915 1.376764 -1.203396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453814 0.000000 3 H 1.106072 2.170533 0.000000 4 H 1.109643 2.175103 1.834003 0.000000 5 H 2.207109 1.099153 2.460253 3.062220 0.000000 6 C 2.413355 1.349122 3.374463 2.766137 2.139744 7 C 2.750461 2.413355 3.851408 2.680527 3.426735 8 H 3.426735 2.139744 4.291213 3.845129 2.498192 9 H 3.851408 3.374463 4.948244 3.751669 4.291213 10 H 2.680527 2.766137 3.751669 2.164698 3.845129 11 C 1.830106 2.595744 2.398424 2.327403 3.366210 12 C 2.726301 2.956492 3.619223 2.937787 3.878179 13 H 2.335644 2.829217 2.567540 3.152410 3.276749 14 H 2.323140 3.462077 2.634438 2.481534 4.235013 15 H 3.466010 3.902729 4.340885 3.371232 4.893337 16 H 3.474913 3.354329 4.301354 3.892000 4.092641 6 7 8 9 10 6 C 0.000000 7 C 1.453814 0.000000 8 H 1.099153 2.207109 0.000000 9 H 2.170533 1.106072 2.460253 0.000000 10 H 2.175103 1.109643 3.062220 1.834003 0.000000 11 C 2.956492 2.726301 3.878179 3.619223 2.937787 12 C 2.595744 1.830106 3.366210 2.398424 2.327403 13 H 3.354329 3.474913 4.092641 4.301354 3.892000 14 H 3.902729 3.466010 4.893337 4.340885 3.371232 15 H 3.462077 2.323140 4.235013 2.634438 2.481534 16 H 2.829217 2.335644 3.276749 2.567540 3.152410 11 12 13 14 15 11 C 0.000000 12 C 1.484636 0.000000 13 H 1.107743 2.190959 0.000000 14 H 1.108143 2.190726 1.834381 0.000000 15 H 2.190726 1.108143 3.025641 2.405504 0.000000 16 H 2.190959 1.107743 2.406791 3.025641 1.834381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5104196 4.1805120 2.5880668 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3838964022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000188 -0.000094 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000153 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571390755427E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.09D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.63D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.35D-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 -0.024691474 0.059913194 -0.020659621 2 6 -0.004447148 0.001032628 -0.003593038 3 1 -0.001326421 0.002043881 -0.001196780 4 1 -0.000329639 -0.001770111 0.001052357 5 1 0.003490269 -0.002338567 0.001165324 6 6 -0.004447148 0.001032628 0.003593038 7 6 -0.024691474 0.059913194 0.020659621 8 1 0.003490269 -0.002338566 -0.001165324 9 1 -0.001326421 0.002043881 0.001196780 10 1 -0.000329639 -0.001770111 -0.001052357 11 6 0.027800701 -0.060094874 0.016962935 12 6 0.027800701 -0.060094874 -0.016962935 13 1 0.000575094 0.000648122 -0.001773595 14 1 -0.001071382 0.000565725 -0.001770172 15 1 -0.001071382 0.000565725 0.001770172 16 1 0.000575094 0.000648122 0.001773595 ------------------------------------------------------------------- Cartesian Forces: Max 0.060094874 RMS 0.019760095 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 = 0.000004842 at pt 19 Maximum DWI gradient std dev = 0.001775816 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 1.99599 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471585 -0.202177 1.369562 2 6 0 -0.283536 -1.239643 0.673678 3 1 0 0.348753 -0.199346 2.470195 4 1 0 1.544105 -0.138793 1.085550 5 1 0 -0.946635 -1.896836 1.252964 6 6 0 -0.283536 -1.239643 -0.673678 7 6 0 0.471585 -0.202177 -1.369562 8 1 0 -0.946635 -1.896836 -1.252964 9 1 0 0.348753 -0.199346 -2.470195 10 1 0 1.544105 -0.138793 -1.085550 11 6 0 -0.204332 1.337441 0.746738 12 6 0 -0.204332 1.337441 -0.746738 13 1 0 -1.216928 1.378218 1.197682 14 1 0 0.464574 2.099574 1.197103 15 1 0 0.464574 2.099574 -1.197103 16 1 0 -1.216928 1.378218 -1.197682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459725 0.000000 3 H 1.107469 2.170133 0.000000 4 H 1.111296 2.172965 1.830239 0.000000 5 H 2.212875 1.098716 2.457876 3.053281 0.000000 6 C 2.412753 1.347357 3.371342 2.765325 2.140924 7 C 2.739125 2.412753 3.841723 2.679906 3.429412 8 H 3.429412 2.140924 4.292018 3.842284 2.505928 9 H 3.841723 3.371342 4.940390 3.751781 4.292018 10 H 2.679906 2.765325 3.751781 2.171101 3.842284 11 C 1.793097 2.579335 2.374431 2.313243 3.356759 12 C 2.702963 2.943674 3.607807 2.931480 3.874322 13 H 2.319110 2.828250 2.561124 3.152333 3.286654 14 H 2.308213 3.461792 2.630439 2.487593 4.238623 15 H 3.447590 3.899982 4.329841 3.374342 4.895470 16 H 3.455353 3.350583 4.288751 3.890729 4.099354 6 7 8 9 10 6 C 0.000000 7 C 1.459725 0.000000 8 H 1.098716 2.212875 0.000000 9 H 2.170133 1.107469 2.457876 0.000000 10 H 2.172965 1.111296 3.053281 1.830239 0.000000 11 C 2.943674 2.702963 3.874322 3.607807 2.931480 12 C 2.579335 1.793097 3.356759 2.374431 2.313243 13 H 3.350583 3.455353 4.099354 4.288751 3.890729 14 H 3.899982 3.447590 4.895470 4.329841 3.374342 15 H 3.461792 2.308213 4.238623 2.630439 2.487593 16 H 2.828250 2.319110 3.286654 2.561124 3.152333 11 12 13 14 15 11 C 0.000000 12 C 1.493475 0.000000 13 H 1.109218 2.192665 0.000000 14 H 1.109554 2.192441 1.829700 0.000000 15 H 2.192441 1.109554 3.013768 2.394206 0.000000 16 H 2.192665 1.109218 2.395363 3.013768 1.829700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5350404 4.2318191 2.6076518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6310341850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000206 -0.000124 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000166 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.469931417076E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.63D-08 Max=6.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.34D-09 Max=5.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025942730 0.059923691 -0.021177757 2 6 -0.003969205 0.001995231 -0.002823786 3 1 -0.001445374 0.002230502 -0.001244853 4 1 -0.000593988 -0.001372160 0.000967247 5 1 0.003674534 -0.002308761 0.001199363 6 6 -0.003969205 0.001995231 0.002823786 7 6 -0.025942730 0.059923691 0.021177757 8 1 0.003674534 -0.002308761 -0.001199363 9 1 -0.001445374 0.002230502 0.001244853 10 1 -0.000593988 -0.001372160 -0.000967247 11 6 0.028409496 -0.060864527 0.015706881 12 6 0.028409496 -0.060864528 -0.015706881 13 1 0.000752864 0.000248807 -0.001815421 14 1 -0.000885596 0.000147217 -0.001786495 15 1 -0.000885596 0.000147217 0.001786495 16 1 0.000752864 0.000248807 0.001815421 ------------------------------------------------------------------- Cartesian Forces: Max 0.060864528 RMS 0.019935683 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 = 0.000005365 at pt 19 Maximum DWI gradient std dev = 0.001480837 at pt 47 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 2.24550 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464450 -0.186077 1.363823 2 6 0 -0.284542 -1.238986 0.672986 3 1 0 0.343928 -0.191930 2.466164 4 1 0 1.542004 -0.142603 1.088494 5 1 0 -0.934644 -1.904261 1.256917 6 6 0 -0.284542 -1.238986 -0.672986 7 6 0 0.464450 -0.186077 -1.363823 8 1 0 -0.934643 -1.904261 -1.256917 9 1 0 0.343928 -0.191930 -2.466164 10 1 0 1.542004 -0.142603 -1.088494 11 6 0 -0.196622 1.320986 0.750796 12 6 0 -0.196622 1.320986 -0.750796 13 1 0 -1.214413 1.378458 1.191861 14 1 0 0.462136 2.099565 1.191436 15 1 0 0.462136 2.099565 -1.191436 16 1 0 -1.214413 1.378458 -1.191861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465217 0.000000 3 H 1.108926 2.169514 0.000000 4 H 1.113022 2.170477 1.826416 0.000000 5 H 2.218343 1.098271 2.455423 3.043942 0.000000 6 C 2.412093 1.345971 3.368317 2.764260 2.142369 7 C 2.727646 2.412093 3.831888 2.678968 3.431893 8 H 3.431893 2.142369 4.292803 3.839032 2.513834 9 H 3.831888 3.368317 4.932329 3.751455 4.292803 10 H 2.678968 2.764260 3.751455 2.176988 3.839032 11 C 1.756149 2.562663 2.350233 2.297597 3.347096 12 C 2.679528 2.930587 3.595823 2.923679 3.870117 13 H 2.301287 2.825757 2.553115 3.149944 3.295261 14 H 2.292136 3.460093 2.624853 2.490789 4.240979 15 H 3.428340 3.896090 4.317750 3.375132 4.896534 16 H 3.434803 3.345643 4.275008 3.887348 4.105000 6 7 8 9 10 6 C 0.000000 7 C 1.465217 0.000000 8 H 1.098271 2.218343 0.000000 9 H 2.169514 1.108926 2.455423 0.000000 10 H 2.170477 1.113022 3.043942 1.826416 0.000000 11 C 2.930587 2.679528 3.870117 3.595823 2.923679 12 C 2.562663 1.756149 3.347096 2.350233 2.297597 13 H 3.345643 3.434803 4.105000 4.275008 3.887348 14 H 3.896090 3.428340 4.896534 4.317750 3.375132 15 H 3.460093 2.292136 4.240979 2.624853 2.490789 16 H 2.825757 2.301287 3.295261 2.553115 3.149944 11 12 13 14 15 11 C 0.000000 12 C 1.501593 0.000000 13 H 1.110738 2.193882 0.000000 14 H 1.110996 2.193721 1.825051 0.000000 15 H 2.193721 1.110996 3.001818 2.382872 0.000000 16 H 2.193882 1.110738 2.383721 3.001818 1.825051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5611450 4.2851910 2.6277289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8963715343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000228 -0.000149 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000179 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.368640129464E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.16D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.96D-08 Max=5.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.95D-09 Max=4.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026516692 0.058579030 -0.021079174 2 6 -0.003486640 0.002823963 -0.002204446 3 1 -0.001543200 0.002363471 -0.001255044 4 1 -0.000809571 -0.000995149 0.000886251 5 1 0.003810487 -0.002243050 0.001213604 6 6 -0.003486641 0.002823963 0.002204446 7 6 -0.026516691 0.058579030 0.021079174 8 1 0.003810487 -0.002243050 -0.001213604 9 1 -0.001543200 0.002363471 0.001255044 10 1 -0.000809571 -0.000995149 -0.000886251 11 6 0.028347808 -0.060199414 0.014214473 12 6 0.028347808 -0.060199415 -0.014214472 13 1 0.000886256 -0.000101374 -0.001830474 14 1 -0.000688447 -0.000227477 -0.001770996 15 1 -0.000688447 -0.000227477 0.001770996 16 1 0.000886256 -0.000101374 0.001830474 ------------------------------------------------------------------- Cartesian Forces: Max 0.060199415 RMS 0.019657892 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= -0.0004578563 Current lowest Hessian eigenvalue = 0.0020906477 Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006300 at pt 19 Maximum DWI gradient std dev = 0.001315352 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 2.49502 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457076 -0.170143 1.358057 2 6 0 -0.285438 -1.238102 0.672432 3 1 0 0.338692 -0.183980 2.462065 4 1 0 1.539205 -0.145323 1.091268 5 1 0 -0.921982 -1.911616 1.260989 6 6 0 -0.285438 -1.238102 -0.672432 7 6 0 0.457076 -0.170143 -1.358057 8 1 0 -0.921982 -1.911616 -1.260989 9 1 0 0.338692 -0.183980 -2.462065 10 1 0 1.539205 -0.145323 -1.091268 11 6 0 -0.188833 1.304513 0.754509 12 6 0 -0.188833 1.304513 -0.754509 13 1 0 -1.211459 1.377647 1.185880 14 1 0 0.460285 2.098400 1.185719 15 1 0 0.460285 2.098400 -1.185719 16 1 0 -1.211459 1.377647 -1.185880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470356 0.000000 3 H 1.110424 2.168755 0.000000 4 H 1.114807 2.167698 1.822584 0.000000 5 H 2.223500 1.097819 2.452877 3.034145 0.000000 6 C 2.411379 1.344864 3.365380 2.762992 2.144044 7 C 2.716113 2.411379 3.821981 2.677836 3.434229 8 H 3.434229 2.144044 4.293618 3.835406 2.521978 9 H 3.821981 3.365380 4.924130 3.750853 4.293618 10 H 2.677836 2.762992 3.750853 2.182535 3.835406 11 C 1.719326 2.545773 2.325864 2.280691 3.337291 12 C 2.656077 2.917256 3.583328 2.914624 3.865646 13 H 2.282391 2.821929 2.543677 3.145559 3.302830 14 H 2.275083 3.457140 2.617844 2.491443 4.242235 15 H 3.408386 3.891154 4.304692 3.373875 4.896659 16 H 3.413397 3.339607 4.260182 3.882137 4.109770 6 7 8 9 10 6 C 0.000000 7 C 1.470356 0.000000 8 H 1.097819 2.223500 0.000000 9 H 2.168755 1.110424 2.452877 0.000000 10 H 2.167698 1.114807 3.034145 1.822584 0.000000 11 C 2.917256 2.656077 3.865646 3.583328 2.914624 12 C 2.545773 1.719326 3.337291 2.325864 2.280691 13 H 3.339607 3.413397 4.109770 4.260182 3.882137 14 H 3.891154 3.408386 4.896659 4.304692 3.373875 15 H 3.457140 2.275083 4.242235 2.617844 2.491443 16 H 2.821929 2.282391 3.302830 2.543677 3.145559 11 12 13 14 15 11 C 0.000000 12 C 1.509017 0.000000 13 H 1.112291 2.194589 0.000000 14 H 1.112454 2.194560 1.820498 0.000000 15 H 2.194560 1.112454 2.989765 2.371438 0.000000 16 H 2.194589 1.112291 2.371760 2.989765 1.820498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5886071 4.3404595 2.6482084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1783927004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000253 -0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.269963593744E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.20D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.40D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.73D-07 Max=4.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.58D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.36D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026276019 0.055613052 -0.020237208 2 6 -0.003001681 0.003487505 -0.001702263 3 1 -0.001618538 0.002435264 -0.001220224 4 1 -0.000967000 -0.000655689 0.000815883 5 1 0.003893269 -0.002146920 0.001205834 6 6 -0.003001681 0.003487505 0.001702263 7 6 -0.026276019 0.055613052 0.020237208 8 1 0.003893269 -0.002146920 -0.001205834 9 1 -0.001618538 0.002435264 0.001220224 10 1 -0.000967000 -0.000655689 -0.000815883 11 6 0.027487907 -0.057806427 0.012407788 12 6 0.027487907 -0.057806427 -0.012407788 13 1 0.000968103 -0.000386977 -0.001816809 14 1 -0.000486042 -0.000539807 -0.001722720 15 1 -0.000486042 -0.000539807 0.001722720 16 1 0.000968103 -0.000386977 0.001816809 ------------------------------------------------------------------- Cartesian Forces: Max 0.057806427 RMS 0.018829444 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 = 0.000007493 at pt 19 Maximum DWI gradient std dev = 0.001272402 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 2.74454 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449470 -0.154401 1.352317 2 6 0 -0.286243 -1.236998 0.671981 3 1 0 0.332922 -0.175429 2.457935 4 1 0 1.535788 -0.147100 1.093991 5 1 0 -0.908394 -1.919035 1.265238 6 6 0 -0.286243 -1.236998 -0.671981 7 6 0 0.449470 -0.154401 -1.352317 8 1 0 -0.908394 -1.919035 -1.265238 9 1 0 0.332922 -0.175429 -2.457935 10 1 0 1.535788 -0.147100 -1.093991 11 6 0 -0.180966 1.288051 0.757858 12 6 0 -0.180966 1.288051 -0.757858 13 1 0 -1.208132 1.375917 1.179648 14 1 0 0.459029 2.096195 1.179891 15 1 0 0.459029 2.096195 -1.179891 16 1 0 -1.208132 1.375917 -1.179648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475177 0.000000 3 H 1.111943 2.167931 0.000000 4 H 1.116635 2.164664 1.818800 0.000000 5 H 2.228298 1.097361 2.450215 3.023757 0.000000 6 C 2.410617 1.343962 3.362539 2.761582 2.145941 7 C 2.704634 2.410617 3.812092 2.676670 3.436470 8 H 3.436470 2.145941 4.294537 3.831415 2.530477 9 H 3.812092 3.362539 4.915870 3.750182 4.294537 10 H 2.676670 2.761582 3.750182 2.187982 3.831415 11 C 1.682706 2.528701 2.301330 2.262717 3.327460 12 C 2.632671 2.903686 3.570319 2.904522 3.861020 13 H 2.262594 2.816900 2.532892 3.139430 3.309664 14 H 2.257211 3.453053 2.609516 2.489811 4.242547 15 H 3.387824 3.885233 4.290683 3.370804 4.895975 16 H 3.391219 3.332526 4.244236 3.875321 4.113882 6 7 8 9 10 6 C 0.000000 7 C 1.475177 0.000000 8 H 1.097361 2.228298 0.000000 9 H 2.167931 1.111943 2.450215 0.000000 10 H 2.164664 1.116635 3.023757 1.818800 0.000000 11 C 2.903686 2.632671 3.861020 3.570319 2.904522 12 C 2.528701 1.682706 3.327460 2.301330 2.262717 13 H 3.332526 3.391219 4.113882 4.244236 3.875321 14 H 3.885233 3.387824 4.895975 4.290683 3.370804 15 H 3.453053 2.257211 4.242547 2.609516 2.489811 16 H 2.816900 2.262594 3.309664 2.532892 3.139430 11 12 13 14 15 11 C 0.000000 12 C 1.515716 0.000000 13 H 1.113867 2.194703 0.000000 14 H 1.113913 2.194894 1.816102 0.000000 15 H 2.194894 1.113913 2.977525 2.359782 0.000000 16 H 2.194703 1.113867 2.359297 2.977525 1.816102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173516 4.3975099 2.6690082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4761368697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000285 -0.000190 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000210 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.176884786619E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.53D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.11D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.53D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.39D-08 Max=3.97D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.19D-09 Max=2.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025069283 0.050716835 -0.018504775 2 6 -0.002508714 0.003946861 -0.001287247 3 1 -0.001668877 0.002435228 -0.001131281 4 1 -0.001056670 -0.000367158 0.000761830 5 1 0.003912194 -0.002023015 0.001170264 6 6 -0.002508714 0.003946861 0.001287247 7 6 -0.025069283 0.050716835 0.018504775 8 1 0.003912194 -0.002023015 -0.001170264 9 1 -0.001668877 0.002435228 0.001131281 10 1 -0.001056670 -0.000367158 -0.000761830 11 6 0.025682602 -0.053341825 0.010197481 12 6 0.025682602 -0.053341826 -0.010197481 13 1 0.000990867 -0.000594406 -0.001767926 14 1 -0.000282119 -0.000772519 -0.001636454 15 1 -0.000282119 -0.000772520 0.001636454 16 1 0.000990867 -0.000594406 0.001767926 ------------------------------------------------------------------- Cartesian Forces: Max 0.053341826 RMS 0.017339701 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 = 0.000008805 at pt 19 Maximum DWI gradient std dev = 0.001372933 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 2.99407 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441609 -0.138901 1.346683 2 6 0 -0.286970 -1.235663 0.671606 3 1 0 0.326389 -0.166121 2.453827 4 1 0 1.531793 -0.148068 1.096844 5 1 0 -0.893435 -1.926746 1.269756 6 6 0 -0.286970 -1.235663 -0.671606 7 6 0 0.441609 -0.138901 -1.346683 8 1 0 -0.893435 -1.926746 -1.269756 9 1 0 0.326389 -0.166121 -2.453827 10 1 0 1.531793 -0.148068 -1.096844 11 6 0 -0.173006 1.271643 0.760779 12 6 0 -0.173006 1.271643 -0.760779 13 1 0 -1.204481 1.373370 1.173020 14 1 0 0.458423 2.093024 1.173857 15 1 0 0.458423 2.093024 -1.173857 16 1 0 -1.204481 1.373370 -1.173020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479677 0.000000 3 H 1.113455 2.167127 0.000000 4 H 1.118483 2.161385 1.815138 0.000000 5 H 2.232634 1.096895 2.447406 3.012528 0.000000 6 C 2.409815 1.343212 3.359830 2.760104 2.148088 7 C 2.693367 2.409815 3.802354 2.675708 3.438675 8 H 3.438675 2.148088 4.295677 3.827038 2.539512 9 H 3.802354 3.359830 4.907653 3.749745 4.295677 10 H 2.675708 2.760104 3.749745 2.193689 3.827038 11 C 1.646411 2.511478 2.276615 2.243850 3.317795 12 C 2.609364 2.889861 3.556719 2.893559 3.856395 13 H 2.242038 2.810747 2.520727 3.131737 3.316154 14 H 2.238669 3.447902 2.599903 2.486071 4.242083 15 H 3.366734 3.878337 4.275659 3.366111 4.894621 16 H 3.368306 3.324384 4.227010 3.867073 4.117605 6 7 8 9 10 6 C 0.000000 7 C 1.479677 0.000000 8 H 1.096895 2.232634 0.000000 9 H 2.167127 1.113455 2.447406 0.000000 10 H 2.161385 1.118483 3.012528 1.815138 0.000000 11 C 2.889861 2.609364 3.856395 3.556719 2.893559 12 C 2.511478 1.646411 3.317795 2.276615 2.243850 13 H 3.324384 3.368306 4.117605 4.227010 3.867073 14 H 3.878337 3.366734 4.894621 4.275659 3.366111 15 H 3.447902 2.238669 4.242083 2.599903 2.486071 16 H 2.810747 2.242038 3.316154 2.520727 3.131737 11 12 13 14 15 11 C 0.000000 12 C 1.521557 0.000000 13 H 1.115451 2.194052 0.000000 14 H 1.115349 2.194581 1.811947 0.000000 15 H 2.194581 1.115349 2.964959 2.347714 0.000000 16 H 2.194052 1.115451 2.346041 2.964959 1.811947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6473542 4.4562783 2.6900375 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7891257064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000328 -0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000232 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.929463404816E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.68D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.95D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.38D-07 Max=3.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.29D-08 Max=3.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.17D-09 Max=2.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022744951 0.043590431 -0.015729445 2 6 -0.001994669 0.004144122 -0.000933592 3 1 -0.001689425 0.002346588 -0.000977546 4 1 -0.001067699 -0.000143072 0.000730671 5 1 0.003847870 -0.001870733 0.001095736 6 6 -0.001994670 0.004144123 0.000933592 7 6 -0.022744951 0.043590431 0.015729445 8 1 0.003847870 -0.001870733 -0.001095736 9 1 -0.001689425 0.002346588 0.000977546 10 1 -0.001067699 -0.000143072 -0.000730671 11 6 0.022782765 -0.046453031 0.007518234 12 6 0.022782765 -0.046453032 -0.007518234 13 1 0.000946367 -0.000707626 -0.001671771 14 1 -0.000080257 -0.000906679 -0.001502021 15 1 -0.000080257 -0.000906679 0.001502021 16 1 0.000946367 -0.000707626 0.001671771 ------------------------------------------------------------------- Cartesian Forces: Max 0.046453032 RMS 0.015080552 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 = 0.000010085 at pt 19 Maximum DWI gradient std dev = 0.001685429 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 3.24358 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433426 -0.123746 1.341299 2 6 0 -0.287619 -1.234066 0.671288 3 1 0 0.318633 -0.155757 2.449840 4 1 0 1.527211 -0.148365 1.100158 5 1 0 -0.876299 -1.935163 1.274678 6 6 0 -0.287619 -1.234066 -0.671288 7 6 0 0.433426 -0.123746 -1.341299 8 1 0 -0.876299 -1.935163 -1.274678 9 1 0 0.318633 -0.155757 -2.449840 10 1 0 1.527211 -0.148365 -1.100158 11 6 0 -0.164924 1.255372 0.763121 12 6 0 -0.164924 1.255372 -0.763121 13 1 0 -1.200530 1.370094 1.165759 14 1 0 0.458617 2.088917 1.167470 15 1 0 0.458617 2.088917 -1.167470 16 1 0 -1.200530 1.370094 -1.165759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483790 0.000000 3 H 1.114928 2.166458 0.000000 4 H 1.120322 2.157843 1.811728 0.000000 5 H 2.236303 1.096431 2.444412 2.999994 0.000000 6 C 2.408988 1.342576 3.357340 2.758692 2.150550 7 C 2.682599 2.408988 3.793012 2.675385 3.440923 8 H 3.440923 2.150550 4.297230 3.822219 2.549357 9 H 3.793012 3.357340 4.899680 3.750093 4.297230 10 H 2.675385 2.758692 3.750093 2.200316 3.822219 11 C 1.610677 2.494152 2.251696 2.224274 3.308665 12 C 2.586227 2.875741 3.542348 2.881945 3.852038 13 H 2.220851 2.803490 2.506978 3.122594 3.322908 14 H 2.219623 3.441698 2.588944 2.480293 4.241075 15 H 3.345211 3.870416 4.259471 3.359979 4.892782 16 H 3.344654 3.315087 4.208163 3.857547 4.121358 6 7 8 9 10 6 C 0.000000 7 C 1.483790 0.000000 8 H 1.096431 2.236303 0.000000 9 H 2.166458 1.114928 2.444412 0.000000 10 H 2.157843 1.120322 2.999994 1.811728 0.000000 11 C 2.875741 2.586227 3.852038 3.542348 2.881945 12 C 2.494152 1.610677 3.308665 2.251696 2.224274 13 H 3.315087 3.344654 4.121358 4.208163 3.857547 14 H 3.870416 3.345211 4.892782 4.259471 3.359979 15 H 3.441698 2.219623 4.241075 2.588944 2.480293 16 H 2.803490 2.220851 3.322908 2.506978 3.122594 11 12 13 14 15 11 C 0.000000 12 C 1.526242 0.000000 13 H 1.117031 2.192309 0.000000 14 H 1.116736 2.193349 1.808169 0.000000 15 H 2.193349 1.116736 2.951853 2.334941 0.000000 16 H 2.192309 1.117031 2.331519 2.951853 1.808169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6786162 4.5167131 2.7111404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1169421800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000391 -0.000238 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000265 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.221716397670E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.15D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.82D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.27D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.21D-08 Max=3.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.17D-09 Max=2.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019176847 0.034025307 -0.011781901 2 6 -0.001434783 0.003983976 -0.000617872 3 1 -0.001671020 0.002141272 -0.000748301 4 1 -0.000988132 -0.000000087 0.000731862 5 1 0.003665453 -0.001683672 0.000961420 6 6 -0.001434783 0.003983976 0.000617872 7 6 -0.019176847 0.034025307 0.011781901 8 1 0.003665453 -0.001683671 -0.000961420 9 1 -0.001671020 0.002141272 0.000748301 10 1 -0.000988132 -0.000000087 -0.000731862 11 6 0.018665342 -0.036844116 0.004389207 12 6 0.018665342 -0.036844116 -0.004389207 13 1 0.000826993 -0.000703339 -0.001507956 14 1 0.000112995 -0.000919342 -0.001302458 15 1 0.000112995 -0.000919342 0.001302458 16 1 0.000826993 -0.000703339 0.001507956 ------------------------------------------------------------------- Cartesian Forces: Max 0.036844116 RMS 0.011972883 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 = 0.000011104 at pt 19 Maximum DWI gradient std dev = 0.002413879 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 3.49307 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424740 -0.109190 1.336504 2 6 0 -0.288161 -1.232152 0.671016 3 1 0 0.308617 -0.143769 2.446221 4 1 0 1.521951 -0.148196 1.104706 5 1 0 -0.855335 -1.945178 1.280205 6 6 0 -0.288161 -1.232152 -0.671016 7 6 0 0.424740 -0.109190 -1.336504 8 1 0 -0.855335 -1.945178 -1.280205 9 1 0 0.308617 -0.143769 -2.446221 10 1 0 1.521951 -0.148196 -1.104706 11 6 0 -0.156649 1.239471 0.764559 12 6 0 -0.156649 1.239471 -0.764559 13 1 0 -1.196272 1.366248 1.157449 14 1 0 0.459997 2.083847 1.160509 15 1 0 0.459997 2.083847 -1.160509 16 1 0 -1.196272 1.366248 -1.157449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487328 0.000000 3 H 1.116312 2.166119 0.000000 4 H 1.122106 2.153962 1.808829 0.000000 5 H 2.238887 1.095995 2.441198 2.985202 0.000000 6 C 2.408196 1.342032 3.355277 2.757654 2.153452 7 C 2.673008 2.408196 3.784665 2.676733 3.443343 8 H 3.443343 2.153452 4.299547 3.816862 2.560410 9 H 3.784665 3.355277 4.892442 3.752504 4.299547 10 H 2.676733 2.757654 3.752504 2.209413 3.816862 11 C 1.576077 2.476886 2.226615 2.204318 3.300915 12 C 2.563468 2.861309 3.526888 2.870099 3.848534 13 H 2.199240 2.795168 2.491139 3.112083 3.331193 14 H 2.200369 3.434412 2.576479 2.472423 4.239984 15 H 3.323511 3.861356 4.241897 3.352754 4.890830 16 H 3.320301 3.304487 4.187038 3.847028 4.126007 6 7 8 9 10 6 C 0.000000 7 C 1.487328 0.000000 8 H 1.095995 2.238887 0.000000 9 H 2.166119 1.116312 2.441198 0.000000 10 H 2.153962 1.122106 2.985202 1.808829 0.000000 11 C 2.861309 2.563468 3.848534 3.526888 2.870099 12 C 2.476886 1.576077 3.300915 2.226615 2.204318 13 H 3.304487 3.320301 4.126007 4.187038 3.847028 14 H 3.861356 3.323511 4.890830 4.241897 3.352754 15 H 3.434412 2.200369 4.239984 2.576479 2.472423 16 H 2.795168 2.199240 3.331193 2.491139 3.112083 11 12 13 14 15 11 C 0.000000 12 C 1.529118 0.000000 13 H 1.118594 2.188837 0.000000 14 H 1.118033 2.190687 1.805045 0.000000 15 H 2.190687 1.118033 2.937874 2.321017 0.000000 16 H 2.188837 1.118594 2.314899 2.937874 1.805045 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7110053 4.5785485 2.7318646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4571894145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000493 -0.000282 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000318 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.312428875262E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.72D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.17D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.13D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014332398 0.022108404 -0.006635888 2 6 -0.000778993 0.003291772 -0.000315380 3 1 -0.001595145 0.001769049 -0.000438547 4 1 -0.000808368 0.000039602 0.000780090 5 1 0.003297848 -0.001439472 0.000725480 6 6 -0.000778993 0.003291772 0.000315380 7 6 -0.014332398 0.022108404 0.006635888 8 1 0.003297848 -0.001439472 -0.000725480 9 1 -0.001595145 0.001769049 0.000438547 10 1 -0.000808368 0.000039602 -0.000780090 11 6 0.013304209 -0.024443504 0.001063713 12 6 0.013304209 -0.024443504 -0.001063713 13 1 0.000630664 -0.000543676 -0.001240822 14 1 0.000282184 -0.000782175 -0.001009995 15 1 0.000282184 -0.000782175 0.001009995 16 1 0.000630664 -0.000543676 0.001240822 ------------------------------------------------------------------- Cartesian Forces: Max 0.024443504 RMS 0.008036228 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 = 0.000011346 at pt 19 Maximum DWI gradient std dev = 0.004273065 at pt 73 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74240 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415040 -0.096085 1.333423 2 6 0 -0.288365 -1.229921 0.670792 3 1 0 0.293329 -0.129151 2.443814 4 1 0 1.515714 -0.148190 1.113052 5 1 0 -0.826602 -1.959222 1.286439 6 6 0 -0.288365 -1.229921 -0.670792 7 6 0 0.415040 -0.096085 -1.333423 8 1 0 -0.826602 -1.959222 -1.286439 9 1 0 0.293329 -0.129151 -2.443814 10 1 0 1.515714 -0.148190 -1.113052 11 6 0 -0.148053 1.224894 0.764352 12 6 0 -0.148053 1.224894 -0.764352 13 1 0 -1.191598 1.362684 1.147362 14 1 0 0.463700 2.077810 1.152732 15 1 0 0.463700 2.077810 -1.152732 16 1 0 -1.191598 1.362684 -1.147362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489780 0.000000 3 H 1.117531 2.166487 0.000000 4 H 1.123726 2.149520 1.807074 0.000000 5 H 2.239456 1.095718 2.437810 2.965863 0.000000 6 C 2.407746 1.341584 3.354226 2.758069 2.156926 7 C 2.666846 2.407746 3.779342 2.683176 3.446249 8 H 3.446249 2.156926 4.303276 3.811015 2.572878 9 H 3.779342 3.354226 4.887627 3.761101 4.303276 10 H 2.683176 2.758069 3.761101 2.226103 3.811015 11 C 1.544636 2.460601 2.202010 2.185193 3.297210 12 C 2.542188 2.847006 3.510069 2.859742 3.847696 13 H 2.178053 2.786494 2.472118 3.100557 3.344790 14 H 2.181934 3.426216 2.562537 2.462394 4.240328 15 H 3.302901 3.851224 4.223132 3.345980 4.889996 16 H 3.295996 3.292889 4.162587 3.836893 4.134207 6 7 8 9 10 6 C 0.000000 7 C 1.489780 0.000000 8 H 1.095718 2.239456 0.000000 9 H 2.166487 1.117531 2.437810 0.000000 10 H 2.149520 1.123726 2.965863 1.807074 0.000000 11 C 2.847006 2.542188 3.847696 3.510069 2.859742 12 C 2.460601 1.544636 3.297210 2.202010 2.185193 13 H 3.292889 3.295996 4.134207 4.162587 3.836893 14 H 3.851224 3.302901 4.889996 4.223132 3.345980 15 H 3.426216 2.181934 4.240328 2.562537 2.462394 16 H 2.786494 2.178053 3.344790 2.472118 3.100557 11 12 13 14 15 11 C 0.000000 12 C 1.528704 0.000000 13 H 1.120121 2.182344 0.000000 14 H 1.119172 2.185617 1.803177 0.000000 15 H 2.185617 1.119172 2.922645 2.305464 0.000000 16 H 2.182344 1.120121 2.294725 2.922645 1.803177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7429925 4.6395606 2.7501072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7914812911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000676 -0.000376 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000408 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.640491065556E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.12D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.62D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.07D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.02D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008580924 0.009039972 -0.000737821 2 6 0.000084592 0.001720459 0.000002985 3 1 -0.001420410 0.001139716 -0.000080470 4 1 -0.000542503 -0.000042504 0.000891047 5 1 0.002604848 -0.001054826 0.000295995 6 6 0.000084592 0.001720459 -0.000002985 7 6 -0.008580923 0.009039972 0.000737821 8 1 0.002604848 -0.001054826 -0.000295995 9 1 -0.001420410 0.001139716 0.000080470 10 1 -0.000542503 -0.000042504 -0.000891047 11 6 0.007082659 -0.010161313 -0.001483928 12 6 0.007082659 -0.010161313 0.001483928 13 1 0.000381569 -0.000170602 -0.000807307 14 1 0.000390169 -0.000470903 -0.000584876 15 1 0.000390169 -0.000470903 0.000584876 16 1 0.000381569 -0.000170602 0.000807307 ------------------------------------------------------------------- Cartesian Forces: Max 0.010161313 RMS 0.003699236 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 = 0.000009358 at pt 33 Maximum DWI gradient std dev = 0.010665778 at pt 37 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 = 0.24812 NET REACTION COORDINATE UP TO THIS POINT = 3.99053 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403303 -0.088268 1.336455 2 6 0 -0.286620 -1.228782 0.670644 3 1 0 0.264274 -0.113853 2.445941 4 1 0 1.508014 -0.150672 1.134535 5 1 0 -0.785741 -1.982249 1.290600 6 6 0 -0.286620 -1.228782 -0.670644 7 6 0 0.403303 -0.088268 -1.336455 8 1 0 -0.785741 -1.982249 -1.290600 9 1 0 0.264274 -0.113853 -2.445941 10 1 0 1.508014 -0.150672 -1.134535 11 6 0 -0.139661 1.217021 0.761896 12 6 0 -0.139661 1.217021 -0.761896 13 1 0 -1.186029 1.365624 1.136633 14 1 0 0.473076 2.072180 1.145872 15 1 0 0.473076 2.072180 -1.145872 16 1 0 -1.186029 1.365624 -1.136633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489990 0.000000 3 H 1.118456 2.167541 0.000000 4 H 1.124746 2.144348 1.807771 0.000000 5 H 2.236760 1.095983 2.434800 2.939447 0.000000 6 C 2.409401 1.341288 3.355542 2.764363 2.159471 7 C 2.672909 2.409401 3.785037 2.707410 3.449986 8 H 3.449986 2.159471 4.307572 3.807528 2.581200 9 H 3.785037 3.355542 4.891883 3.790522 4.307572 10 H 2.707410 2.764363 3.790522 2.269069 3.807528 11 C 1.526011 2.451914 2.184124 2.173541 3.306400 12 C 2.530151 2.838261 3.496371 2.860397 3.855580 13 H 2.163263 2.785144 2.450820 3.091445 3.375232 14 H 2.169960 3.420429 2.551964 2.451999 4.247819 15 H 3.291558 3.843595 4.209925 3.348496 4.894836 16 H 3.279626 3.287269 4.138487 3.836044 4.154510 6 7 8 9 10 6 C 0.000000 7 C 1.489990 0.000000 8 H 1.095983 2.236760 0.000000 9 H 2.167541 1.118456 2.434800 0.000000 10 H 2.144348 1.124746 2.939447 1.807771 0.000000 11 C 2.838261 2.530151 3.855580 3.496371 2.860397 12 C 2.451914 1.526011 3.306400 2.184124 2.173541 13 H 3.287269 3.279626 4.154510 4.138487 3.836044 14 H 3.843595 3.291558 4.894836 4.209925 3.348496 15 H 3.420429 2.169960 4.247819 2.551964 2.451999 16 H 2.785144 2.163263 3.375232 2.450820 3.091445 11 12 13 14 15 11 C 0.000000 12 C 1.523792 0.000000 13 H 1.121337 2.172875 0.000000 14 H 1.119902 2.178606 1.803313 0.000000 15 H 2.178606 1.119902 2.908897 2.291745 0.000000 16 H 2.172875 1.121337 2.273267 2.908897 1.803313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610933 4.6804258 2.7535448 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9777826471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000821 -0.000535 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000450 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789573446968E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.61D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.54D-06 Max=2.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.97D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.89D-08 Max=2.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004432815 0.000938047 0.002920251 2 6 0.001192575 -0.000623009 0.000264932 3 1 -0.001104985 0.000341741 0.000063642 4 1 -0.000362920 -0.000117893 0.000975267 5 1 0.001506466 -0.000385079 -0.000296826 6 6 0.001192575 -0.000623009 -0.000264932 7 6 -0.004432815 0.000938047 -0.002920251 8 1 0.001506466 -0.000385079 0.000296826 9 1 -0.001104985 0.000341741 -0.000063642 10 1 -0.000362920 -0.000117893 -0.000975267 11 6 0.002589919 -0.000333386 -0.000949748 12 6 0.002589919 -0.000333386 0.000949748 13 1 0.000219260 0.000312576 -0.000262475 14 1 0.000392500 -0.000132997 -0.000134834 15 1 0.000392500 -0.000132997 0.000134834 16 1 0.000219260 0.000312576 0.000262475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004432815 RMS 0.001354131 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 = 0.000002172 at pt 32 Maximum DWI gradient std dev = 0.033546514 at pt 37 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 = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22917 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391069 -0.086721 1.345213 2 6 0 -0.281297 -1.231257 0.670492 3 1 0 0.226850 -0.107671 2.451921 4 1 0 1.499910 -0.153857 1.167480 5 1 0 -0.753904 -2.003481 1.288025 6 6 0 -0.281297 -1.231257 -0.670492 7 6 0 0.391069 -0.086721 -1.345213 8 1 0 -0.753904 -2.003481 -1.288025 9 1 0 0.226850 -0.107671 -2.451921 10 1 0 1.499910 -0.153857 -1.167480 11 6 0 -0.133355 1.218498 0.760736 12 6 0 -0.133355 1.218498 -0.760736 13 1 0 -1.179513 1.380660 1.131793 14 1 0 0.487462 2.068828 1.143493 15 1 0 0.487462 2.068828 -1.143493 16 1 0 -1.179513 1.380660 -1.131793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489056 0.000000 3 H 1.119021 2.166597 0.000000 4 H 1.125001 2.140207 1.809034 0.000000 5 H 2.233429 1.095917 2.431178 2.918102 0.000000 6 C 2.413526 1.340984 3.357100 2.776982 2.157656 7 C 2.690426 2.413526 3.800741 2.747301 3.452373 8 H 3.452373 2.157656 4.306178 3.811862 2.576051 9 H 3.800741 3.357100 4.903841 3.837040 4.306178 10 H 2.747301 2.776982 3.837040 2.334959 3.811862 11 C 1.523230 2.455877 2.179123 2.171717 3.323292 12 C 2.532516 2.841056 3.494229 2.875575 3.868289 13 H 2.159973 2.800304 2.436334 3.087933 3.414376 14 H 2.167112 3.421298 2.552852 2.442531 4.259763 15 H 3.293834 3.843448 4.210946 3.362436 4.902752 16 H 3.279557 3.298050 4.127467 3.849767 4.181994 6 7 8 9 10 6 C 0.000000 7 C 1.489056 0.000000 8 H 1.095917 2.233429 0.000000 9 H 2.166597 1.119021 2.431178 0.000000 10 H 2.140207 1.125001 2.918102 1.809034 0.000000 11 C 2.841056 2.532516 3.868289 3.494229 2.875575 12 C 2.455877 1.523230 3.323292 2.179123 2.171717 13 H 3.298050 3.279557 4.181994 4.127467 3.849767 14 H 3.843448 3.293834 4.902752 4.210946 3.362436 15 H 3.421298 2.167112 4.259763 2.552852 2.442531 16 H 2.800304 2.159973 3.414376 2.436334 3.087933 11 12 13 14 15 11 C 0.000000 12 C 1.521472 0.000000 13 H 1.121796 2.168504 0.000000 14 H 1.120258 2.175905 1.803474 0.000000 15 H 2.175905 1.120258 2.903327 2.286986 0.000000 16 H 2.168504 1.121796 2.263586 2.903327 1.803474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545154 4.6840865 2.7366607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9131284914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= 0.000303 -0.000269 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874407008487E-02 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.22D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.58D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.48D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.90D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.79D-08 Max=3.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003404279 0.000239713 0.002615977 2 6 0.001681890 -0.001072690 0.000125575 3 1 -0.000859533 0.000086383 -0.000061986 4 1 -0.000359715 -0.000038422 0.000863728 5 1 0.000742165 -0.000220717 -0.000237282 6 6 0.001681890 -0.001072690 -0.000125575 7 6 -0.003404279 0.000239713 -0.002615977 8 1 0.000742165 -0.000220717 0.000237282 9 1 -0.000859533 0.000086383 0.000061986 10 1 -0.000359715 -0.000038422 -0.000863728 11 6 0.001636704 0.000703496 -0.000069633 12 6 0.001636704 0.000703496 0.000069633 13 1 0.000216197 0.000409242 -0.000083629 14 1 0.000346571 -0.000107004 -0.000046789 15 1 0.000346571 -0.000107004 0.000046789 16 1 0.000216197 0.000409242 0.000083629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404279 RMS 0.001085922 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 = 0.000000944 at pt 46 Maximum DWI gradient std dev = 0.031800728 at pt 35 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 = 0.24697 NET REACTION COORDINATE UP TO THIS POINT = 4.47614 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378480 -0.085843 1.354300 2 6 0 -0.274490 -1.234935 0.670277 3 1 0 0.187834 -0.104677 2.457258 4 1 0 1.491226 -0.155252 1.202967 5 1 0 -0.730077 -2.020342 1.284263 6 6 0 -0.274490 -1.234935 -0.670277 7 6 0 0.378480 -0.085843 -1.354300 8 1 0 -0.730077 -2.020342 -1.284263 9 1 0 0.187834 -0.104677 -2.457258 10 1 0 1.491226 -0.155252 -1.202967 11 6 0 -0.127566 1.221312 0.760421 12 6 0 -0.127566 1.221312 -0.760421 13 1 0 -1.172101 1.399631 1.129332 14 1 0 0.503829 2.064962 1.141708 15 1 0 0.503829 2.064962 -1.141708 16 1 0 -1.172101 1.399631 -1.129332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488177 0.000000 3 H 1.119471 2.164376 0.000000 4 H 1.125132 2.137107 1.809595 0.000000 5 H 2.230716 1.096085 2.426572 2.901613 0.000000 6 C 2.417788 1.340555 3.357484 2.791507 2.155145 7 C 2.708600 2.417788 3.816369 2.789738 3.454447 8 H 3.454447 2.155145 4.302477 3.820872 2.568526 9 H 3.816369 3.357484 4.914515 3.885696 4.302477 10 H 2.789738 2.791507 3.885696 2.405935 3.820872 11 C 1.522310 2.462287 2.176460 2.170544 3.338525 12 C 2.537081 2.846336 3.494450 2.893149 3.879700 13 H 2.159061 2.820882 2.423995 3.084865 3.451899 14 H 2.164917 3.423061 2.556923 2.430649 4.269959 15 H 3.297230 3.844267 4.214230 3.376656 4.908927 16 H 3.283194 3.314399 4.120193 3.866600 4.209162 6 7 8 9 10 6 C 0.000000 7 C 1.488177 0.000000 8 H 1.096085 2.230716 0.000000 9 H 2.164376 1.119471 2.426572 0.000000 10 H 2.137107 1.125132 2.901613 1.809595 0.000000 11 C 2.846336 2.537081 3.879700 3.494450 2.893149 12 C 2.462287 1.522310 3.338525 2.176460 2.170544 13 H 3.314399 3.283194 4.209162 4.120193 3.866600 14 H 3.844267 3.297230 4.908927 4.214230 3.376656 15 H 3.423061 2.164917 4.269959 2.556923 2.430649 16 H 2.820882 2.159061 3.451899 2.423995 3.084865 11 12 13 14 15 11 C 0.000000 12 C 1.520842 0.000000 13 H 1.122028 2.166568 0.000000 14 H 1.120618 2.174512 1.803208 0.000000 15 H 2.174512 1.120618 2.899832 2.283416 0.000000 16 H 2.166568 1.122028 2.258664 2.899832 1.803208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7437857 4.6810052 2.7169738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8070082345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000014 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941355962442E-02 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.55D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.43D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.84D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.70D-08 Max=3.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.90D-09 Max=3.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002664833 0.000147296 0.002027373 2 6 0.001516764 -0.000833026 0.000066964 3 1 -0.000675471 0.000049419 -0.000129430 4 1 -0.000353991 -0.000006881 0.000712103 5 1 0.000470994 -0.000179354 -0.000134176 6 6 0.001516764 -0.000833026 -0.000066964 7 6 -0.002664833 0.000147296 -0.002027373 8 1 0.000470994 -0.000179354 0.000134176 9 1 -0.000675471 0.000049419 0.000129430 10 1 -0.000353991 -0.000006881 -0.000712103 11 6 0.001224083 0.000598677 0.000009464 12 6 0.001224083 0.000598677 -0.000009464 13 1 0.000210902 0.000340185 -0.000056960 14 1 0.000271553 -0.000116316 -0.000045897 15 1 0.000271553 -0.000116316 0.000045897 16 1 0.000210902 0.000340185 0.000056960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664833 RMS 0.000859309 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 = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031354321 at pt 36 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.72559 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365815 -0.085037 1.363273 2 6 0 -0.267313 -1.238616 0.670050 3 1 0 0.148021 -0.102079 2.461678 4 1 0 1.481981 -0.156121 1.239748 5 1 0 -0.708070 -2.035542 1.280637 6 6 0 -0.267313 -1.238616 -0.670050 7 6 0 0.365815 -0.085037 -1.363273 8 1 0 -0.708070 -2.035542 -1.280637 9 1 0 0.148021 -0.102079 -2.461678 10 1 0 1.481981 -0.156121 -1.239748 11 6 0 -0.121866 1.224060 0.760166 12 6 0 -0.121866 1.224060 -0.760166 13 1 0 -1.164260 1.419000 1.127259 14 1 0 0.520523 2.060577 1.139808 15 1 0 0.520523 2.060577 -1.139808 16 1 0 -1.164260 1.419000 -1.127259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487331 0.000000 3 H 1.119919 2.161978 0.000000 4 H 1.125229 2.134568 1.809830 0.000000 5 H 2.228122 1.096437 2.421989 2.886212 0.000000 6 C 2.421982 1.340101 3.357372 2.806984 2.152798 7 C 2.726546 2.421982 3.831185 2.833125 3.456582 8 H 3.456582 2.152798 4.298383 3.831565 2.561274 9 H 3.831185 3.357372 4.923357 3.934835 4.298383 10 H 2.833125 2.806984 3.934835 2.479496 3.831565 11 C 1.521612 2.468612 2.174081 2.169614 3.352540 12 C 2.541763 2.851569 3.494534 2.911509 3.890182 13 H 2.158462 2.841914 2.411730 3.081599 3.487907 14 H 2.162760 3.424329 2.561870 2.418292 4.278722 15 H 3.300456 3.844600 4.217410 3.391230 4.913877 16 H 3.287248 3.331329 4.112935 3.884111 4.235555 6 7 8 9 10 6 C 0.000000 7 C 1.487331 0.000000 8 H 1.096437 2.228122 0.000000 9 H 2.161978 1.119919 2.421989 0.000000 10 H 2.134568 1.125229 2.886212 1.809830 0.000000 11 C 2.851569 2.541763 3.890182 3.494534 2.911509 12 C 2.468612 1.521612 3.352540 2.174081 2.169614 13 H 3.331329 3.287249 4.235555 4.112935 3.884111 14 H 3.844600 3.300456 4.913877 4.217410 3.391230 15 H 3.424329 2.162760 4.278722 2.561870 2.418292 16 H 2.841914 2.158462 3.487907 2.411730 3.081599 11 12 13 14 15 11 C 0.000000 12 C 1.520333 0.000000 13 H 1.122205 2.164939 0.000000 14 H 1.120961 2.173092 1.802851 0.000000 15 H 2.173092 1.120961 2.896499 2.279617 0.000000 16 H 2.164939 1.122205 2.254517 2.896499 1.802851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322356 4.6779068 2.6977601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6996814126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000117 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993804974601E-02 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.56D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.52D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.39D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.79D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.61D-08 Max=3.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.84D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002019574 0.000099073 0.001562941 2 6 0.001205844 -0.000582510 0.000069241 3 1 -0.000509644 0.000034833 -0.000176577 4 1 -0.000346672 0.000001360 0.000570580 5 1 0.000352399 -0.000114497 -0.000099965 6 6 0.001205844 -0.000582510 -0.000069241 7 6 -0.002019574 0.000099073 -0.001562941 8 1 0.000352399 -0.000114497 0.000099965 9 1 -0.000509644 0.000034833 0.000176577 10 1 -0.000346672 0.000001360 -0.000570580 11 6 0.000934342 0.000417191 0.000032674 12 6 0.000934342 0.000417191 -0.000032674 13 1 0.000187258 0.000251807 -0.000047558 14 1 0.000196046 -0.000107257 -0.000039609 15 1 0.000196046 -0.000107257 0.000039609 16 1 0.000187258 0.000251807 0.000047558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019574 RMS 0.000658754 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041537684 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 4.97513 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353177 -0.084263 1.372204 2 6 0 -0.260034 -1.242018 0.669825 3 1 0 0.107769 -0.099616 2.465251 4 1 0 1.472137 -0.156913 1.277566 5 1 0 -0.686477 -2.049716 1.277100 6 6 0 -0.260034 -1.242018 -0.669825 7 6 0 0.353177 -0.084263 -1.372204 8 1 0 -0.686477 -2.049716 -1.277100 9 1 0 0.107769 -0.099616 -2.465251 10 1 0 1.472137 -0.156913 -1.277566 11 6 0 -0.116168 1.226548 0.759935 12 6 0 -0.116168 1.226548 -0.759935 13 1 0 -1.156210 1.437849 1.125187 14 1 0 0.536934 2.055902 1.137934 15 1 0 0.536934 2.055902 -1.137934 16 1 0 -1.156210 1.437849 -1.125187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486526 0.000000 3 H 1.120362 2.159610 0.000000 4 H 1.125303 2.132421 1.809801 0.000000 5 H 2.225518 1.096819 2.417730 2.870943 0.000000 6 C 2.426171 1.339650 3.356943 2.823154 2.150523 7 C 2.744408 2.426171 3.845324 2.877261 3.458713 8 H 3.458713 2.150523 4.294055 3.842998 2.554201 9 H 3.845324 3.356943 4.930502 3.984151 4.294055 10 H 2.877261 2.823154 3.984151 2.555131 3.842998 11 C 1.520981 2.474396 2.171857 2.169014 3.365504 12 C 2.546474 2.856350 3.494379 2.930544 3.899830 13 H 2.157798 2.862198 2.399420 3.078099 3.522334 14 H 2.160777 3.424991 2.567530 2.406378 4.286280 15 H 3.303766 3.844403 4.220591 3.406728 4.917848 16 H 3.291206 3.347669 4.105203 3.901884 4.260838 6 7 8 9 10 6 C 0.000000 7 C 1.486526 0.000000 8 H 1.096819 2.225518 0.000000 9 H 2.159610 1.120362 2.417730 0.000000 10 H 2.132421 1.125303 2.870943 1.809801 0.000000 11 C 2.856350 2.546474 3.899830 3.494379 2.930544 12 C 2.474396 1.520981 3.365504 2.171857 2.169014 13 H 3.347669 3.291206 4.260838 4.105203 3.901884 14 H 3.844403 3.303766 4.917848 4.220591 3.406728 15 H 3.424991 2.160777 4.286280 2.567530 2.406378 16 H 2.862198 2.157798 3.522334 2.399420 3.078099 11 12 13 14 15 11 C 0.000000 12 C 1.519871 0.000000 13 H 1.122383 2.163336 0.000000 14 H 1.121273 2.171700 1.802467 0.000000 15 H 2.171700 1.121273 2.893172 2.275869 0.000000 16 H 2.163336 1.122383 2.250374 2.893172 1.802467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197594 4.6759051 2.6793450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5953203392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000180 0.000072 0.000000 Rot= 1.000000 0.000000 0.000000 0.000160 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103356358070E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.74D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.50D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.75D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.53D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.78D-09 Max=3.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001468510 0.000059650 0.001180838 2 6 0.000914339 -0.000379370 0.000079587 3 1 -0.000363452 0.000023774 -0.000210232 4 1 -0.000338432 0.000006237 0.000441002 5 1 0.000267117 -0.000056442 -0.000081291 6 6 0.000914339 -0.000379370 -0.000079587 7 6 -0.001468510 0.000059650 -0.001180838 8 1 0.000267117 -0.000056442 0.000081291 9 1 -0.000363452 0.000023774 0.000210232 10 1 -0.000338432 0.000006237 -0.000441002 11 6 0.000695958 0.000263925 0.000049132 12 6 0.000695958 0.000263925 -0.000049132 13 1 0.000159591 0.000175092 -0.000040029 14 1 0.000133390 -0.000092866 -0.000031852 15 1 0.000133390 -0.000092866 0.000031852 16 1 0.000159591 0.000175092 0.000040029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468510 RMS 0.000489446 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057228050 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 5.22467 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340567 -0.083520 1.381104 2 6 0 -0.252684 -1.245114 0.669605 3 1 0 0.067185 -0.097278 2.467965 4 1 0 1.461610 -0.157676 1.316254 5 1 0 -0.665082 -2.063007 1.273623 6 6 0 -0.252684 -1.245114 -0.669605 7 6 0 0.340567 -0.083520 -1.381104 8 1 0 -0.665082 -2.063007 -1.273623 9 1 0 0.067185 -0.097278 -2.467965 10 1 0 1.461610 -0.157676 -1.316254 11 6 0 -0.110453 1.228765 0.759731 12 6 0 -0.110453 1.228765 -0.759731 13 1 0 -1.147989 1.456094 1.123066 14 1 0 0.553017 2.050982 1.136114 15 1 0 0.553017 2.050982 -1.136114 16 1 0 -1.147989 1.456094 -1.123066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485759 0.000000 3 H 1.120800 2.157300 0.000000 4 H 1.125363 2.130605 1.809559 0.000000 5 H 2.222892 1.097205 2.413868 2.855682 0.000000 6 C 2.430361 1.339209 3.356216 2.839887 2.148291 7 C 2.762207 2.430361 3.858789 2.921982 3.460819 8 H 3.460819 2.148291 4.289496 3.854940 2.547245 9 H 3.858789 3.356216 4.935929 4.033408 4.289496 10 H 2.921982 2.839887 4.033408 2.632509 3.854940 11 C 1.520400 2.479603 2.169794 2.168714 3.377493 12 C 2.551212 2.860648 3.493990 2.950138 3.908696 13 H 2.157033 2.881618 2.387124 3.074342 3.555268 14 H 2.158993 3.425059 2.573883 2.395028 4.292735 15 H 3.307207 3.843699 4.223794 3.423131 4.920924 16 H 3.295008 3.363296 4.096964 3.919763 4.285019 6 7 8 9 10 6 C 0.000000 7 C 1.485759 0.000000 8 H 1.097205 2.222892 0.000000 9 H 2.157300 1.120800 2.413868 0.000000 10 H 2.130605 1.125363 2.855682 1.809559 0.000000 11 C 2.860648 2.551212 3.908696 3.493990 2.950138 12 C 2.479603 1.520400 3.377493 2.169794 2.168714 13 H 3.363296 3.295008 4.285019 4.096964 3.919763 14 H 3.843699 3.307207 4.920924 4.223794 3.423131 15 H 3.425059 2.158993 4.292735 2.573883 2.395028 16 H 2.881618 2.157033 3.555268 2.387124 3.074342 11 12 13 14 15 11 C 0.000000 12 C 1.519462 0.000000 13 H 1.122574 2.161732 0.000000 14 H 1.121560 2.170360 1.802077 0.000000 15 H 2.170360 1.121560 2.889846 2.272229 0.000000 16 H 2.161732 1.122574 2.246133 2.889846 1.802077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7063971 4.6750967 2.6617252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4943471945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000236 0.000069 0.000000 Rot= 1.000000 0.000000 0.000000 0.000161 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106249457330E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.91D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.34D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.70D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.44D-08 Max=3.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.72D-09 Max=3.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001003823 0.000027832 0.000853918 2 6 0.000661293 -0.000226158 0.000089614 3 1 -0.000235195 0.000014792 -0.000235445 4 1 -0.000330173 0.000010555 0.000322032 5 1 0.000197229 -0.000010759 -0.000066754 6 6 0.000661294 -0.000226158 -0.000089614 7 6 -0.001003823 0.000027832 -0.000853918 8 1 0.000197229 -0.000010759 0.000066754 9 1 -0.000235195 0.000014792 0.000235445 10 1 -0.000330173 0.000010555 -0.000322032 11 6 0.000493626 0.000149571 0.000061695 12 6 0.000493626 0.000149571 -0.000061695 13 1 0.000134425 0.000113072 -0.000033079 14 1 0.000082617 -0.000078905 -0.000025260 15 1 0.000082617 -0.000078905 0.000025260 16 1 0.000134425 0.000113072 0.000033079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003823 RMS 0.000348620 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 = 0.000000537 at pt 47 Maximum DWI gradient std dev = 0.082065440 at pt 48 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 = 0.24954 NET REACTION COORDINATE UP TO THIS POINT = 5.47422 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327952 -0.082801 1.389903 2 6 0 -0.245262 -1.247956 0.669390 3 1 0 0.026383 -0.095068 2.469745 4 1 0 1.450300 -0.158391 1.355519 5 1 0 -0.643754 -2.075548 1.270221 6 6 0 -0.245262 -1.247956 -0.669390 7 6 0 0.327952 -0.082801 -1.389903 8 1 0 -0.643754 -2.075548 -1.270221 9 1 0 0.026383 -0.095068 -2.469745 10 1 0 1.450300 -0.158391 -1.355519 11 6 0 -0.104714 1.230758 0.759552 12 6 0 -0.104714 1.230758 -0.759552 13 1 0 -1.139571 1.473869 1.120922 14 1 0 0.568875 2.045806 1.134342 15 1 0 0.568875 2.045806 -1.134342 16 1 0 -1.139571 1.473869 -1.120922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485025 0.000000 3 H 1.121229 2.155046 0.000000 4 H 1.125416 2.129050 1.809157 0.000000 5 H 2.220265 1.097589 2.410445 2.840393 0.000000 6 C 2.434511 1.338779 3.355162 2.856980 2.146111 7 C 2.779806 2.434511 3.871431 2.966938 3.462876 8 H 3.462876 2.146111 4.284709 3.867177 2.540441 9 H 3.871431 3.355162 4.939491 4.082180 4.284709 10 H 2.966938 2.856980 4.082180 2.711038 3.867177 11 C 1.519862 2.484333 2.167894 2.168635 3.388659 12 C 2.555933 2.864551 3.493331 2.970072 3.916912 13 H 2.156199 2.900345 2.374940 3.070299 3.586988 14 H 2.157388 3.424597 2.580880 2.384179 4.298196 15 H 3.310713 3.842542 4.226947 3.440174 4.923205 16 H 3.298649 3.378363 4.088265 3.937571 4.308336 6 7 8 9 10 6 C 0.000000 7 C 1.485025 0.000000 8 H 1.097589 2.220265 0.000000 9 H 2.155046 1.121229 2.410445 0.000000 10 H 2.129050 1.125416 2.840393 1.809157 0.000000 11 C 2.864551 2.555933 3.916912 3.493331 2.970072 12 C 2.484333 1.519862 3.388659 2.167894 2.168635 13 H 3.378363 3.298649 4.308336 4.088265 3.937571 14 H 3.842542 3.310713 4.923205 4.226947 3.440174 15 H 3.424597 2.157388 4.298196 2.580880 2.384179 16 H 2.900345 2.156199 3.586988 2.374940 3.070299 11 12 13 14 15 11 C 0.000000 12 C 1.519103 0.000000 13 H 1.122774 2.160142 0.000000 14 H 1.121825 2.169068 1.801688 0.000000 15 H 2.169068 1.121825 2.886540 2.268684 0.000000 16 H 2.160142 1.122774 2.241844 2.886540 1.801688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6924985 4.6752162 2.6448626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3969629219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000281 0.000067 0.000000 Rot= 1.000000 0.000000 0.000000 0.000163 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108220811682E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.01D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.32D-06 Max=2.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.65D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.36D-08 Max=3.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.66D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613016 0.000002478 0.000573153 2 6 0.000442616 -0.000113890 0.000098415 3 1 -0.000123309 0.000007536 -0.000252686 4 1 -0.000320061 0.000014288 0.000213417 5 1 0.000139217 0.000024741 -0.000054873 6 6 0.000442616 -0.000113890 -0.000098415 7 6 -0.000613016 0.000002478 -0.000573153 8 1 0.000139217 0.000024741 0.000054873 9 1 -0.000123309 0.000007536 0.000252686 10 1 -0.000320061 0.000014288 -0.000213417 11 6 0.000320751 0.000068159 0.000071106 12 6 0.000320751 0.000068159 -0.000071106 13 1 0.000112878 0.000063220 -0.000026853 14 1 0.000040922 -0.000066532 -0.000020019 15 1 0.000040922 -0.000066532 0.000020019 16 1 0.000112878 0.000063220 0.000026853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613016 RMS 0.000233605 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124781394 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 = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 5.72377 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315288 -0.082101 1.398511 2 6 0 -0.237761 -1.250617 0.669181 3 1 0 -0.014525 -0.092990 2.470513 4 1 0 1.438121 -0.159033 1.395028 5 1 0 -0.622339 -2.087479 1.266926 6 6 0 -0.237761 -1.250617 -0.669181 7 6 0 0.315288 -0.082101 -1.398511 8 1 0 -0.622339 -2.087479 -1.266926 9 1 0 -0.014525 -0.092990 -2.470513 10 1 0 1.438121 -0.159033 -1.395028 11 6 0 -0.098943 1.232590 0.759394 12 6 0 -0.098943 1.232590 -0.759394 13 1 0 -1.130907 1.491357 1.118793 14 1 0 0.584638 2.040350 1.132609 15 1 0 0.584638 2.040350 -1.132609 16 1 0 -1.130907 1.491357 -1.118793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484324 0.000000 3 H 1.121643 2.152843 0.000000 4 H 1.125471 2.127672 1.808649 0.000000 5 H 2.217657 1.097970 2.407498 2.825032 0.000000 6 C 2.438574 1.338361 3.353746 2.874211 2.144002 7 C 2.797022 2.438574 3.883072 3.011732 3.464858 8 H 3.464858 2.144002 4.279705 3.879483 2.533851 9 H 3.883072 3.353746 4.941027 4.130006 4.279705 10 H 3.011732 2.874211 4.130006 2.790055 3.879483 11 C 1.519365 2.488720 2.166153 2.168689 3.399175 12 C 2.560577 2.868173 3.492362 2.990102 3.924637 13 H 2.155340 2.918611 2.362967 3.065942 3.617825 14 H 2.155934 3.423678 2.588460 2.373728 4.302768 15 H 3.314199 3.840997 4.229968 3.457552 4.924788 16 H 3.302131 3.393079 4.079165 3.955122 4.331093 6 7 8 9 10 6 C 0.000000 7 C 1.484324 0.000000 8 H 1.097970 2.217657 0.000000 9 H 2.152843 1.121643 2.407498 0.000000 10 H 2.127672 1.125471 2.825032 1.808649 0.000000 11 C 2.868173 2.560577 3.924637 3.492362 2.990102 12 C 2.488720 1.519365 3.399175 2.166153 2.168689 13 H 3.393079 3.302131 4.331093 4.079165 3.955122 14 H 3.840997 3.314199 4.924788 4.229968 3.457552 15 H 3.423678 2.155934 4.302768 2.588460 2.373728 16 H 2.918611 2.155340 3.617825 2.362967 3.065942 11 12 13 14 15 11 C 0.000000 12 C 1.518788 0.000000 13 H 1.122978 2.158587 0.000000 14 H 1.122074 2.167818 1.801299 0.000000 15 H 2.167818 1.122074 2.883280 2.265219 0.000000 16 H 2.158587 1.122978 2.237587 2.883280 1.801299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6784973 4.6758973 2.6287149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3033168270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000311 0.000066 0.000000 Rot= 1.000000 0.000000 0.000000 0.000165 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109405946792E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.61D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.27D-08 Max=3.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.60D-09 Max=2.98D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281653 -0.000017975 0.000336222 2 6 0.000252336 -0.000030417 0.000106152 3 1 -0.000026062 0.000001730 -0.000262473 4 1 -0.000306885 0.000017309 0.000115870 5 1 0.000090282 0.000053136 -0.000045467 6 6 0.000252336 -0.000030417 -0.000106152 7 6 -0.000281653 -0.000017975 -0.000336222 8 1 0.000090282 0.000053136 0.000045467 9 1 -0.000026062 0.000001730 0.000262473 10 1 -0.000306885 0.000017309 -0.000115870 11 6 0.000171711 0.000009677 0.000078204 12 6 0.000171711 0.000009677 -0.000078204 13 1 0.000094568 0.000022272 -0.000021541 14 1 0.000005703 -0.000055734 -0.000015926 15 1 0.000005703 -0.000055734 0.000015926 16 1 0.000094568 0.000022272 0.000021541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336222 RMS 0.000145498 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 = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210755392 at pt 94 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 = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 5.97333 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302539 -0.081414 1.406858 2 6 0 -0.230174 -1.253154 0.668977 3 1 0 -0.055461 -0.091046 2.470212 4 1 0 1.425014 -0.159587 1.434514 5 1 0 -0.600714 -2.098900 1.263763 6 6 0 -0.230174 -1.253154 -0.668977 7 6 0 0.302539 -0.081414 -1.406858 8 1 0 -0.600714 -2.098900 -1.263763 9 1 0 -0.055461 -0.091046 -2.470212 10 1 0 1.425014 -0.159587 -1.434514 11 6 0 -0.093134 1.234310 0.759253 12 6 0 -0.093134 1.234310 -0.759253 13 1 0 -1.121952 1.508701 1.116712 14 1 0 0.600407 2.034589 1.130910 15 1 0 0.600407 2.034589 -1.130910 16 1 0 -1.121952 1.508701 -1.116712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483653 0.000000 3 H 1.122042 2.150690 0.000000 4 H 1.125533 2.126402 1.808086 0.000000 5 H 2.215084 1.098343 2.405058 2.809567 0.000000 6 C 2.442509 1.337954 3.351944 2.891403 2.141978 7 C 2.813716 2.442509 3.893575 3.056052 3.466747 8 H 3.466747 2.141978 4.274500 3.891685 2.527525 9 H 3.893575 3.351944 4.940424 4.176528 4.274500 10 H 3.056052 2.891403 4.176528 2.869028 3.891685 11 C 1.518907 2.492871 2.164570 2.168801 3.409172 12 C 2.565097 2.871602 3.491050 3.010039 3.931987 13 H 2.154490 2.936593 2.351288 3.061245 3.648027 14 H 2.154610 3.422353 2.596578 2.363591 4.306516 15 H 3.317598 3.839103 4.232796 3.475023 4.925737 16 H 3.305457 3.407608 4.069719 3.972276 4.353520 6 7 8 9 10 6 C 0.000000 7 C 1.483653 0.000000 8 H 1.098343 2.215084 0.000000 9 H 2.150690 1.122042 2.405058 0.000000 10 H 2.126402 1.125533 2.809567 1.808086 0.000000 11 C 2.871602 2.565097 3.931987 3.491050 3.010039 12 C 2.492871 1.518907 3.409172 2.164570 2.168801 13 H 3.407608 3.305457 4.353520 4.069719 3.972276 14 H 3.839103 3.317598 4.925737 4.232796 3.475023 15 H 3.422353 2.154610 4.306516 2.596578 2.363591 16 H 2.936593 2.154490 3.648027 2.351288 3.061245 11 12 13 14 15 11 C 0.000000 12 C 1.518507 0.000000 13 H 1.123180 2.157082 0.000000 14 H 1.122308 2.166602 1.800911 0.000000 15 H 2.166602 1.122308 2.880084 2.261819 0.000000 16 H 2.157082 1.123180 2.233424 2.880084 1.800911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768532 4.6647285 2.6132520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2135209197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Computational\Diels Alder\diels_alder_IRC.chk" B after Tr= -0.000330 0.000067 0.000000 Rot= 1.000000 0.000000 0.000000 0.000167 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109917704662E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.27D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.56D-07 Max=3.58D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.19D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.54D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003028 -0.000034776 0.000140333 2 6 0.000085300 0.000033750 0.000112970 3 1 0.000058561 -0.000002857 -0.000266087 4 1 -0.000290809 0.000019630 0.000029692 5 1 0.000048045 0.000076326 -0.000038163 6 6 0.000085300 0.000033750 -0.000112970 7 6 0.000003028 -0.000034776 -0.000140333 8 1 0.000048045 0.000076326 0.000038163 9 1 0.000058561 -0.000002857 0.000266087 10 1 -0.000290809 0.000019630 -0.000029692 11 6 0.000041958 -0.000033683 0.000083632 12 6 0.000041958 -0.000033683 -0.000083632 13 1 0.000078721 -0.000012257 -0.000017151 14 1 -0.000024805 -0.000046133 -0.000012723 15 1 -0.000024804 -0.000046133 0.000012723 16 1 0.000078721 -0.000012257 0.000017151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290809 RMS 0.000098148 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 = 0.000000423 at pt 153 Maximum DWI gradient std dev = 0.449471474 at pt 178 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 = 0.24960 NET REACTION COORDINATE UP TO THIS POINT = 6.22293 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000833 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22293 2 -0.12260 -5.97333 3 -0.12248 -5.72377 4 -0.12228 -5.47422 5 -0.12199 -5.22467 6 -0.12159 -4.97513 7 -0.12107 -4.72559 8 -0.12040 -4.47614 9 -0.11953 -4.22917 10 -0.11806 -3.99053 11 -0.11478 -3.74240 12 -0.10944 -3.49307 13 -0.10236 -3.24358 14 -0.09397 -2.99407 15 -0.08466 -2.74454 16 -0.07479 -2.49502 17 -0.06466 -2.24550 18 -0.05452 -1.99599 19 -0.04455 -1.74649 20 -0.03495 -1.49699 21 -0.02589 -1.24750 22 -0.01760 -0.99802 23 -0.01039 -0.74853 24 -0.00473 -0.49904 25 -0.00116 -0.24956 26 0.00000 0.00000 27 -0.00095 0.24948 28 -0.00328 0.49889 29 -0.00626 0.74831 30 -0.00942 0.99772 31 -0.01246 1.24714 32 -0.01526 1.49659 33 -0.01777 1.74606 34 -0.01996 1.99556 35 -0.02186 2.24508 36 -0.02348 2.49460 37 -0.02485 2.74411 38 -0.02600 2.99361 39 -0.02696 3.24310 40 -0.02777 3.49255 41 -0.02846 3.74198 42 -0.02904 3.99140 43 -0.02954 4.24082 44 -0.02999 4.49025 45 -0.03038 4.73970 46 -0.03075 4.98917 47 -0.03108 5.23865 48 -0.03139 5.48815 49 -0.03168 5.73765 50 -0.03195 5.98716 51 -0.03221 6.23668 52 -0.03245 6.48619 53 -0.03269 6.73571 54 -0.03291 6.98522 55 -0.03312 7.23474 56 -0.03333 7.48425 -------------------------------------------------------------------------- Total number of points: 55 Total number of gradient calculations: 56 Total number of Hessian calculations: 56 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302539 -0.081414 1.406858 2 6 0 -0.230174 -1.253154 0.668977 3 1 0 -0.055461 -0.091046 2.470212 4 1 0 1.425014 -0.159587 1.434514 5 1 0 -0.600714 -2.098900 1.263763 6 6 0 -0.230174 -1.253154 -0.668977 7 6 0 0.302539 -0.081414 -1.406858 8 1 0 -0.600714 -2.098900 -1.263763 9 1 0 -0.055461 -0.091046 -2.470212 10 1 0 1.425014 -0.159587 -1.434514 11 6 0 -0.093134 1.234310 0.759253 12 6 0 -0.093134 1.234310 -0.759253 13 1 0 -1.121952 1.508701 1.116712 14 1 0 0.600407 2.034589 1.130910 15 1 0 0.600407 2.034589 -1.130910 16 1 0 -1.121952 1.508701 -1.116712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483653 0.000000 3 H 1.122042 2.150690 0.000000 4 H 1.125533 2.126402 1.808086 0.000000 5 H 2.215084 1.098343 2.405058 2.809567 0.000000 6 C 2.442509 1.337954 3.351944 2.891403 2.141978 7 C 2.813716 2.442509 3.893575 3.056052 3.466747 8 H 3.466747 2.141978 4.274500 3.891685 2.527525 9 H 3.893575 3.351944 4.940424 4.176528 4.274500 10 H 3.056052 2.891403 4.176528 2.869028 3.891685 11 C 1.518907 2.492871 2.164570 2.168801 3.409172 12 C 2.565097 2.871602 3.491050 3.010039 3.931987 13 H 2.154490 2.936593 2.351288 3.061245 3.648027 14 H 2.154610 3.422353 2.596578 2.363591 4.306516 15 H 3.317598 3.839103 4.232796 3.475023 4.925737 16 H 3.305457 3.407608 4.069719 3.972276 4.353520 6 7 8 9 10 6 C 0.000000 7 C 1.483653 0.000000 8 H 1.098343 2.215084 0.000000 9 H 2.150690 1.122042 2.405058 0.000000 10 H 2.126402 1.125533 2.809567 1.808086 0.000000 11 C 2.871602 2.565097 3.931987 3.491050 3.010039 12 C 2.492871 1.518907 3.409172 2.164570 2.168801 13 H 3.407608 3.305457 4.353520 4.069719 3.972276 14 H 3.839103 3.317598 4.925737 4.232796 3.475023 15 H 3.422353 2.154610 4.306516 2.596578 2.363591 16 H 2.936593 2.154490 3.648027 2.351288 3.061245 11 12 13 14 15 11 C 0.000000 12 C 1.518507 0.000000 13 H 1.123180 2.157082 0.000000 14 H 1.122308 2.166602 1.800911 0.000000 15 H 2.166602 1.122308 2.880084 2.261819 0.000000 16 H 2.157082 1.123180 2.233424 2.880084 1.800911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768532 4.6647285 2.6132520 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64909 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50073 -0.47877 -0.47295 -0.42307 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35163 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129432 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167289 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.917462 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.913164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875940 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129432 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913164 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149956 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149956 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.922201 0.000000 0.000000 0.000000 14 H 0.000000 0.924556 0.000000 0.000000 15 H 0.000000 0.000000 0.924556 0.000000 16 H 0.000000 0.000000 0.000000 0.922201 Mulliken charges: 1 1 C -0.129432 2 C -0.167289 3 H 0.082538 4 H 0.086836 5 H 0.124060 6 C -0.167289 7 C -0.129432 8 H 0.124060 9 H 0.082538 10 H 0.086836 11 C -0.149956 12 C -0.149956 13 H 0.077799 14 H 0.075444 15 H 0.075444 16 H 0.077799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039943 2 C -0.043230 6 C -0.043230 7 C 0.039943 11 C 0.003287 12 C 0.003287 APT charges: 1 1 C -0.129432 2 C -0.167289 3 H 0.082538 4 H 0.086836 5 H 0.124060 6 C -0.167289 7 C -0.129432 8 H 0.124060 9 H 0.082538 10 H 0.086836 11 C -0.149956 12 C -0.149956 13 H 0.077799 14 H 0.075444 15 H 0.075444 16 H 0.077799 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039943 2 C -0.043230 6 C -0.043230 7 C 0.039943 11 C 0.003287 12 C 0.003287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1304 Y= 0.2057 Z= 0.0000 Tot= 0.2436 N-N= 1.452135209197D+02 E-N=-2.460007583903D+02 KE=-2.164044104719D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 24.521 2.873 27.029 0.000 0.000 43.767 This type of calculation cannot be archived. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:16:07 2015.