Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12580. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTIT UTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=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 0.38488 1.41389 0.5124 C 0.3826 -1.41449 0.51218 C 1.25564 0.69781 -0.28659 H 1.84419 1.22127 -1.05708 C 1.25449 -0.69969 -0.28672 H 1.84214 -1.22388 -1.0574 H 0.27025 -2.49833 0.36997 H 0.27417 2.49792 0.37038 C -1.45662 -0.69035 -0.25182 H -1.30212 -1.24078 -1.19117 H -2.00182 -1.2395 0.5303 C -1.45539 0.69256 -0.25232 H -1.29943 1.242 -1.19201 H -1.99987 1.24329 0.52918 H 0.0887 -1.04754 1.5075 H 0.0902 1.04715 1.50755 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 = 50 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 0.384878 1.413889 0.512395 2 6 0 0.382601 -1.414488 0.512179 3 6 0 1.255644 0.697810 -0.286590 4 1 0 1.844192 1.221273 -1.057077 5 6 0 1.254486 -0.699686 -0.286716 6 1 0 1.842143 -1.223880 -1.057402 7 1 0 0.270247 -2.498333 0.369972 8 1 0 0.274173 2.497922 0.370384 9 6 0 -1.456623 -0.690349 -0.251824 10 1 0 -1.302119 -1.240779 -1.191172 11 1 0 -2.001816 -1.239504 0.530297 12 6 0 -1.455390 0.692558 -0.252316 13 1 0 -1.299432 1.242004 -1.192006 14 1 0 -1.999865 1.243288 0.529185 15 1 0 0.088702 -1.047543 1.507497 16 1 0 0.090197 1.047151 1.507554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828379 0.000000 3 C 1.381803 2.421164 0.000000 4 H 2.151730 3.397948 1.101841 0.000000 5 C 2.421156 1.381796 1.397496 2.152043 0.000000 6 H 3.397898 2.151785 2.151982 2.445154 1.101852 7 H 3.916492 1.098893 3.408432 4.283601 2.152928 8 H 1.098885 3.916480 2.152976 2.476376 3.408444 9 C 2.898789 2.119156 3.047062 3.898476 2.711350 10 H 3.577061 2.402054 3.334448 3.997369 2.765330 11 H 3.568911 2.390898 3.877052 4.833938 3.400355 12 C 2.119360 2.898674 2.711255 3.437211 3.046794 13 H 2.402380 3.576372 2.764840 3.146587 3.333497 14 H 2.390897 3.569344 3.400202 4.158544 3.877067 15 H 2.671441 1.100765 2.761658 3.847896 2.167777 16 H 1.100761 2.671318 2.167777 3.111936 2.761596 6 7 8 9 10 6 H 0.000000 7 H 2.476385 0.000000 8 H 4.283563 4.996256 0.000000 9 C 3.437364 2.576337 3.680743 0.000000 10 H 3.147152 2.547734 4.347532 1.099645 0.000000 11 H 4.158973 2.602426 4.378818 1.100236 1.858234 12 C 3.898028 3.680605 2.576524 1.382909 2.154701 13 H 3.996023 4.346698 2.548455 2.154679 2.482785 14 H 4.833757 4.379325 2.602032 2.155004 3.101140 15 H 3.111970 1.852488 3.727967 2.368719 3.042128 16 H 3.847843 3.727863 1.852495 2.916671 3.802143 11 12 13 14 15 11 H 0.000000 12 C 2.154978 0.000000 13 H 3.101218 1.099650 0.000000 14 H 2.482793 1.100227 1.858253 0.000000 15 H 2.315607 2.917039 3.802139 3.250710 0.000000 16 H 3.249668 2.368906 3.042476 2.316039 2.094694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766151 3.8582969 2.4541923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2001491659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654673134 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-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=5.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36478 -1.17080 -1.10553 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165116 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165147 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897634 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897624 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891993 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892000 0.000000 0.000000 0.000000 14 H 0.000000 0.895366 0.000000 0.000000 15 H 0.000000 0.000000 0.890063 0.000000 16 H 0.000000 0.000000 0.000000 0.890063 Mulliken charges: 1 1 C -0.169139 2 C -0.169111 3 C -0.165116 4 H 0.121464 5 C -0.165147 6 H 0.121464 7 H 0.102366 8 H 0.102376 9 C -0.212139 10 H 0.108007 11 H 0.104610 12 C -0.212144 13 H 0.108000 14 H 0.104634 15 H 0.109937 16 H 0.109937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 2 C 0.043193 3 C -0.043652 5 C -0.043682 9 C 0.000478 12 C 0.000490 APT charges: 1 1 C -0.169139 2 C -0.169111 3 C -0.165116 4 H 0.121464 5 C -0.165147 6 H 0.121464 7 H 0.102366 8 H 0.102376 9 C -0.212139 10 H 0.108007 11 H 0.104610 12 C -0.212144 13 H 0.108000 14 H 0.104634 15 H 0.109937 16 H 0.109937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 2 C 0.043193 3 C -0.043652 5 C -0.043682 9 C 0.000478 12 C 0.000490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0005 Z= 0.1266 Tot= 0.5605 N-N= 1.422001491659D+02 E-N=-2.403678461499D+02 KE=-2.140092796559D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.346 0.008 63.264 -7.303 0.006 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039011 0.000049473 0.000015661 2 6 -0.000030486 -0.000069804 0.000030739 3 6 0.000038614 -0.000037188 -0.000019711 4 1 -0.000007830 0.000007894 -0.000001292 5 6 0.000058400 0.000056054 -0.000041714 6 1 -0.000013368 -0.000014588 0.000008059 7 1 -0.000002680 -0.000004975 0.000004901 8 1 0.000001885 0.000005373 0.000003477 9 6 -0.000015165 -0.000003670 -0.000000640 10 1 0.000005071 0.000000139 0.000006526 11 1 0.000006050 0.000001767 -0.000009292 12 6 -0.000007671 0.000006386 -0.000001662 13 1 -0.000000123 0.000001387 0.000013407 14 1 0.000012936 -0.000000455 -0.000003786 15 1 -0.000001329 0.000007957 -0.000001945 16 1 -0.000005291 -0.000005749 -0.000002729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069804 RMS 0.000022472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341889 1.409316 0.511940 2 6 0 0.339614 -1.409848 0.511726 3 6 0 1.230811 0.692879 -0.284913 4 1 0 1.823805 1.223964 -1.046557 5 6 0 1.229660 -0.694719 -0.285038 6 1 0 1.821755 -1.226547 -1.046880 7 1 0 0.239697 -2.495577 0.371164 8 1 0 0.243617 2.495212 0.371574 9 6 0 -1.467780 -0.697237 -0.241806 10 1 0 -1.340342 -1.237543 -1.191871 11 1 0 -2.039639 -1.236154 0.529334 12 6 0 -1.466542 0.699459 -0.242296 13 1 0 -1.337632 1.238832 -1.192696 14 1 0 -2.037718 1.239986 0.528210 15 1 0 0.076242 -1.051686 1.519735 16 1 0 0.077736 1.051306 1.519793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819165 0.000000 3 C 1.392278 2.418744 0.000000 4 H 2.158552 3.401182 1.101725 0.000000 5 C 2.418734 1.392273 1.387598 2.148085 0.000000 6 H 3.401132 2.158610 2.148023 2.450512 1.101735 7 H 3.908766 1.099340 3.402792 4.284194 2.157247 8 H 1.099332 3.908753 2.157297 2.474704 3.402805 9 C 2.877603 2.083817 3.035897 3.895276 2.697787 10 H 3.569136 2.398788 3.340647 4.011478 2.778833 11 H 3.559563 2.385649 3.883298 4.843740 3.412428 12 C 2.084033 2.877485 2.697697 3.427583 3.035632 13 H 2.399092 3.568433 2.778315 3.164848 3.339678 14 H 2.385679 3.559999 3.412297 4.170313 3.883325 15 H 2.672592 1.101693 2.762841 3.849470 2.171406 16 H 1.101687 2.672463 2.171408 3.108814 2.762779 6 7 8 9 10 6 H 0.000000 7 H 2.474711 0.000000 8 H 4.284159 4.990790 0.000000 9 C 3.427732 2.554454 3.673805 0.000000 10 H 3.165438 2.553870 4.345888 1.100361 0.000000 11 H 4.170720 2.608934 4.377354 1.100959 1.857839 12 C 3.894836 3.673668 2.554644 1.396697 2.160925 13 H 4.010122 4.345047 2.554560 2.160902 2.476377 14 H 4.843575 4.377866 2.608566 2.161154 3.095668 15 H 3.108843 1.852230 3.731859 2.369106 3.064973 16 H 3.849419 3.731750 1.852238 2.923911 3.821374 11 12 13 14 15 11 H 0.000000 12 C 2.161122 0.000000 13 H 3.095764 1.100365 0.000000 14 H 2.476140 1.100950 1.857859 0.000000 15 H 2.343474 2.924285 3.821360 3.271652 0.000000 16 H 3.270590 2.369293 3.065294 2.343924 2.102993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3907183 3.8934300 2.4705701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3003382872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.050389 0.000037 0.007373 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110498371992 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014362597 -0.003587457 -0.003109062 2 6 -0.014353261 0.003591678 -0.003092188 3 6 0.001750104 -0.004168765 -0.002178060 4 1 0.000459159 0.000179582 0.000550974 5 6 0.001775426 0.004184626 -0.002199069 6 1 0.000453501 -0.000187295 0.000560473 7 1 -0.000207738 0.000189628 -0.000140022 8 1 -0.000203606 -0.000188806 -0.000141599 9 6 0.012828633 -0.006975852 0.005230168 10 1 -0.000867776 0.000385877 -0.000116085 11 1 -0.000727515 0.000393361 -0.000537034 12 6 0.012841845 0.006957100 0.005230784 13 1 -0.000871661 -0.000381960 -0.000109136 14 1 -0.000722717 -0.000391897 -0.000532565 15 1 0.001105928 -0.000426077 0.000291401 16 1 0.001102276 0.000426256 0.000291019 ------------------------------------------------------------------- Cartesian Forces: Max 0.014362597 RMS 0.004558148 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 = 0.000011106 at pt 45 Maximum DWI gradient std dev = 0.023833521 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # 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 0.325331 1.405174 0.507950 2 6 0 0.323074 -1.405690 0.507753 3 6 0 1.232731 0.688062 -0.287353 4 1 0 1.830793 1.226842 -1.039195 5 6 0 1.231595 -0.689899 -0.287485 6 1 0 1.828730 -1.229505 -1.039472 7 1 0 0.237065 -2.493399 0.369211 8 1 0 0.241021 2.493036 0.369601 9 6 0 -1.452765 -0.704889 -0.235657 10 1 0 -1.352106 -1.233624 -1.195952 11 1 0 -2.051463 -1.232156 0.523784 12 6 0 -1.451513 0.707092 -0.236134 13 1 0 -1.349434 1.234987 -1.196736 14 1 0 -2.049495 1.235995 0.522721 15 1 0 0.090720 -1.056548 1.527105 16 1 0 0.092173 1.056161 1.527155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.810865 0.000000 3 C 1.403614 2.417326 0.000000 4 H 2.166074 3.405362 1.101467 0.000000 5 C 2.417305 1.403627 1.377962 2.144296 0.000000 6 H 3.405328 2.166090 2.144286 2.456348 1.101467 7 H 3.902040 1.099865 3.397664 4.285297 2.161701 8 H 1.099860 3.902036 2.161715 2.472920 3.397658 9 C 2.857786 2.048751 3.025702 3.893458 2.684902 10 H 3.560945 2.395505 3.346612 4.026079 2.792214 11 H 3.550339 2.380923 3.889872 4.854018 3.425006 12 C 2.048940 2.857686 2.684800 3.418857 3.025440 13 H 2.395778 3.560300 2.791717 3.184138 3.345689 14 H 2.380890 3.550747 3.424830 4.182859 3.889865 15 H 2.674658 1.102255 2.764075 3.850665 2.174571 16 H 1.102249 2.674548 2.174582 3.104527 2.764042 6 7 8 9 10 6 H 0.000000 7 H 2.472896 0.000000 8 H 4.285280 4.986437 0.000000 9 C 3.418998 2.533803 3.669057 0.000000 10 H 3.184685 2.561686 4.344768 1.100845 0.000000 11 H 4.183261 2.617630 4.376792 1.101453 1.856501 12 C 3.893039 3.668908 2.534006 1.411982 2.167374 13 H 4.024821 4.343965 2.562352 2.167365 2.468613 14 H 4.853840 4.377248 2.617263 2.167546 3.088561 15 H 3.104498 1.851128 3.736570 2.369249 3.086769 16 H 3.850646 3.736470 1.851134 2.931832 3.839841 11 12 13 14 15 11 H 0.000000 12 C 2.167509 0.000000 13 H 3.088661 1.100840 0.000000 14 H 2.468152 1.101445 1.856507 0.000000 15 H 2.372011 2.932221 3.839855 3.293184 0.000000 16 H 3.292161 2.369390 3.087037 2.372335 2.112710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023947 3.9268016 2.4853363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3862727916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000193 0.000000 0.000136 Rot= 1.000000 0.000000 0.000055 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106939648898 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.46D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.93D-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 -0.028411416 -0.007500632 -0.007061812 2 6 -0.028398368 0.007545229 -0.007048692 3 6 0.002899996 -0.007073859 -0.003971758 4 1 0.001022267 0.000400794 0.001146807 5 6 0.002911560 0.007067490 -0.003971067 6 1 0.001021897 -0.000404007 0.001148403 7 1 -0.000417872 0.000378869 -0.000309538 8 1 -0.000417918 -0.000378541 -0.000310639 9 6 0.025954121 -0.012844977 0.010724468 10 1 -0.001626457 0.000690007 -0.000360149 11 1 -0.001508738 0.000709156 -0.000927413 12 6 0.025969150 0.012806342 0.010736365 13 1 -0.001626615 -0.000684171 -0.000357827 14 1 -0.001511444 -0.000708390 -0.000925228 15 1 0.002070282 -0.000780946 0.000743784 16 1 0.002069555 0.000777634 0.000744297 ------------------------------------------------------------------- Cartesian Forces: Max 0.028411416 RMS 0.009028512 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 = 0.000011170 at pt 13 Maximum DWI gradient std dev = 0.012727819 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49891 # 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 0.308709 1.400806 0.503632 2 6 0 0.306459 -1.401295 0.503441 3 6 0 1.234353 0.684014 -0.289649 4 1 0 1.838295 1.229874 -1.031149 5 6 0 1.233223 -0.685855 -0.289781 6 1 0 1.836230 -1.232558 -1.031418 7 1 0 0.234043 -2.490937 0.366956 8 1 0 0.237997 2.490578 0.367339 9 6 0 -1.437486 -0.712223 -0.229308 10 1 0 -1.362941 -1.229213 -1.199188 11 1 0 -2.062330 -1.227653 0.518169 12 6 0 -1.436227 0.714403 -0.229778 13 1 0 -1.360267 1.230613 -1.199957 14 1 0 -2.060382 1.231496 0.517114 15 1 0 0.104509 -1.061514 1.533236 16 1 0 0.105959 1.061104 1.533288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.802102 0.000000 3 C 1.414179 2.416298 0.000000 4 H 2.173570 3.409478 1.101150 0.000000 5 C 2.416275 1.414195 1.369869 2.141438 0.000000 6 H 3.409444 2.173584 2.141431 2.462433 1.101149 7 H 3.894858 1.100541 3.392943 4.286345 2.165175 8 H 1.100536 3.894854 2.165187 2.471052 3.392935 9 C 2.837479 2.013228 3.015269 3.891713 2.671524 10 H 3.551198 2.390701 3.351661 4.040205 2.803984 11 H 3.539891 2.375190 3.895531 4.863610 3.436131 12 C 2.013415 2.837383 2.671423 3.410337 3.015009 13 H 2.390954 3.550561 2.803477 3.203014 3.350740 14 H 2.375171 3.540298 3.435969 4.194855 3.895529 15 H 2.676714 1.103047 2.765199 3.851304 2.176810 16 H 1.103040 2.676601 2.176826 3.099324 2.765170 6 7 8 9 10 6 H 0.000000 7 H 2.471026 0.000000 8 H 4.286329 4.981516 0.000000 9 C 3.410476 2.512641 3.663491 0.000000 10 H 3.203569 2.568095 4.342102 1.101591 0.000000 11 H 4.195238 2.625278 4.374870 1.102188 1.854309 12 C 3.891305 3.663345 2.512841 1.426627 2.173193 13 H 4.038962 4.341310 2.568730 2.173185 2.459827 14 H 4.863446 4.375322 2.624931 2.173290 3.080130 15 H 3.099284 1.849389 3.740921 2.367765 3.106070 16 H 3.851291 3.740820 1.849396 2.938309 3.856118 11 12 13 14 15 11 H 0.000000 12 C 2.173249 0.000000 13 H 3.080247 1.101585 0.000000 14 H 2.459149 1.102181 1.854318 0.000000 15 H 2.398573 2.938701 3.856132 3.313178 0.000000 16 H 3.312153 2.367898 3.106313 2.398891 2.122618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153855 3.9621205 2.5004984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4902210835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101287683147 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039574952 -0.010888954 -0.010757648 2 6 -0.039560003 0.010952813 -0.010743381 3 6 0.003312512 -0.008226533 -0.005149509 4 1 0.001514584 0.000612019 0.001706056 5 6 0.003323865 0.008218124 -0.005146995 6 1 0.001514218 -0.000615904 0.001707158 7 1 -0.000664050 0.000549287 -0.000483352 8 1 -0.000664983 -0.000548304 -0.000484596 9 6 0.036689939 -0.016836578 0.015387730 10 1 -0.002026439 0.000990045 -0.000413063 11 1 -0.001937066 0.001015719 -0.001214372 12 6 0.036706656 0.016781237 0.015403303 13 1 -0.002025731 -0.000983035 -0.000410750 14 1 -0.001941647 -0.001015524 -0.001213774 15 1 0.002666467 -0.001037627 0.000906327 16 1 0.002666629 0.001033216 0.000906865 ------------------------------------------------------------------- Cartesian Forces: Max 0.039574952 RMS 0.012581325 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 = 0.000013822 at pt 28 Maximum DWI gradient std dev = 0.007642267 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74834 # 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 0.292029 1.396156 0.498878 2 6 0 0.289785 -1.396618 0.498693 3 6 0 1.235608 0.680763 -0.291747 4 1 0 1.846144 1.233131 -1.022421 5 6 0 1.234482 -0.682607 -0.291877 6 1 0 1.844077 -1.235834 -1.022686 7 1 0 0.230411 -2.488170 0.364356 8 1 0 0.234359 2.487816 0.364733 9 6 0 -1.421892 -0.719070 -0.222727 10 1 0 -1.372403 -1.224385 -1.201430 11 1 0 -2.071836 -1.222732 0.512676 12 6 0 -1.420626 0.721226 -0.223191 13 1 0 -1.369725 1.225817 -1.202187 14 1 0 -2.069912 1.226576 0.511623 15 1 0 0.117160 -1.066367 1.537971 16 1 0 0.118612 1.065936 1.538026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.792774 0.000000 3 C 1.423803 2.415551 0.000000 4 H 2.180872 3.413447 1.100796 0.000000 5 C 2.415526 1.423820 1.363371 2.139598 0.000000 6 H 3.413412 2.180887 2.139592 2.468966 1.100795 7 H 3.887143 1.101389 3.388661 4.287403 2.167684 8 H 1.101383 3.887138 2.167696 2.469066 3.388653 9 C 2.816455 1.977210 3.004430 3.889815 2.657524 10 H 3.539578 2.383894 3.355418 4.053452 2.813656 11 H 3.527977 2.368055 3.899945 4.872202 3.445399 12 C 1.977398 2.816360 2.657426 3.401853 3.004174 13 H 2.384128 3.538945 2.813138 3.220899 3.354496 14 H 2.368055 3.528383 3.445254 4.205809 3.899950 15 H 2.678490 1.104066 2.766090 3.851322 2.178077 16 H 1.104059 2.678373 2.178096 3.093253 2.766064 6 7 8 9 10 6 H 0.000000 7 H 2.469038 0.000000 8 H 4.287388 4.975988 0.000000 9 C 3.401990 2.490881 3.656829 0.000000 10 H 3.221463 2.572518 4.337625 1.102566 0.000000 11 H 4.206172 2.631287 4.371337 1.103141 1.851315 12 C 3.889417 3.656686 2.491079 1.440296 2.178228 13 H 4.052219 4.336841 2.573124 2.178221 2.450203 14 H 4.872051 4.371786 2.630963 2.178242 3.070550 15 H 3.093206 1.847085 3.744655 2.364181 3.122192 16 H 3.851314 3.744552 1.847094 2.942728 3.869536 11 12 13 14 15 11 H 0.000000 12 C 2.178198 0.000000 13 H 3.070685 1.102559 0.000000 14 H 2.449309 1.103133 1.851326 0.000000 15 H 2.422267 2.943121 3.869548 3.330805 0.000000 16 H 3.329775 2.364310 3.122415 2.422591 2.132304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4302452 4.0000924 2.5163582 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6178557264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940827445855E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.06D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047516323 -0.013755773 -0.014137342 2 6 -0.047499178 0.013833142 -0.014121888 3 6 0.002959813 -0.007911746 -0.005624993 4 1 0.001883577 0.000787385 0.002192005 5 6 0.002969443 0.007903344 -0.005621999 6 1 0.001882892 -0.000791896 0.002193059 7 1 -0.000951254 0.000717509 -0.000663586 8 1 -0.000952738 -0.000716052 -0.000664937 9 6 0.044794862 -0.018760303 0.019070216 10 1 -0.002067769 0.001248961 -0.000301622 11 1 -0.001996470 0.001277943 -0.001368039 12 6 0.044811642 0.018692040 0.019088358 13 1 -0.002066926 -0.001241493 -0.000299183 14 1 -0.002002482 -0.001278295 -0.001367984 15 1 0.002875066 -0.001177580 0.000813588 16 1 0.002875845 0.001172814 0.000814346 ------------------------------------------------------------------- Cartesian Forces: Max 0.047516323 RMS 0.015147129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011770 at pt 45 Maximum DWI gradient std dev = 0.005162270 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.99775 # 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 0.275341 1.391228 0.493676 2 6 0 0.273103 -1.391662 0.493497 3 6 0 1.236478 0.678223 -0.293628 4 1 0 1.854181 1.236580 -1.013063 5 6 0 1.235355 -0.680070 -0.293757 6 1 0 1.852111 -1.239303 -1.013323 7 1 0 0.226067 -2.485094 0.361381 8 1 0 0.230008 2.484747 0.361753 9 6 0 -1.406013 -0.725382 -0.215926 10 1 0 -1.380244 -1.219230 -1.202648 11 1 0 -2.079718 -1.217491 0.507484 12 6 0 -1.404741 0.727514 -0.216384 13 1 0 -1.377563 1.220691 -1.203395 14 1 0 -2.077820 1.221334 0.506431 15 1 0 0.128386 -1.070974 1.541272 16 1 0 0.129842 1.070525 1.541330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.782891 0.000000 3 C 1.432483 2.414970 0.000000 4 H 2.187902 3.417190 1.100412 0.000000 5 C 2.414943 1.432502 1.358293 2.138666 0.000000 6 H 3.417154 2.187918 2.138661 2.475884 1.100411 7 H 3.878891 1.102388 3.384751 4.288439 2.169327 8 H 1.102381 3.878887 2.169340 2.466977 3.384742 9 C 2.794731 1.940783 2.993143 3.887620 2.642903 10 H 3.526041 2.374909 3.357660 4.065520 2.821017 11 H 3.514527 2.359300 3.902905 4.879558 3.452610 12 C 1.940973 2.794637 2.642808 3.393291 2.992889 13 H 2.375126 3.525412 2.820489 3.237383 3.356735 14 H 2.359320 3.514933 3.452482 4.215415 3.902917 15 H 2.679830 1.105268 2.766661 3.850688 2.178421 16 H 1.105260 2.679709 2.178443 3.086397 2.766637 6 7 8 9 10 6 H 0.000000 7 H 2.466946 0.000000 8 H 4.288426 4.969842 0.000000 9 C 3.393424 2.468513 3.649001 0.000000 10 H 3.237957 2.574652 4.331248 1.103708 0.000000 11 H 4.215757 2.635300 4.366078 1.104252 1.847652 12 C 3.887231 3.648862 2.468708 1.452896 2.182459 13 H 4.064294 4.330473 2.575230 2.182454 2.439922 14 H 4.879420 4.366525 2.634998 2.182390 3.060051 15 H 3.086344 1.844294 3.747631 2.358295 3.134811 16 H 3.850684 3.747527 1.844305 2.944839 3.879787 11 12 13 14 15 11 H 0.000000 12 C 2.182343 0.000000 13 H 3.060206 1.103700 0.000000 14 H 2.438826 1.104243 1.847665 0.000000 15 H 2.442520 2.945231 3.879794 3.345581 0.000000 16 H 3.344548 2.358423 3.135017 2.442852 2.141499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471963 4.0409442 2.5330311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7713865924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000032 0.000000 0.000145 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857899618120E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052966372 -0.016142894 -0.017177066 2 6 -0.052946665 0.016229443 -0.017160715 3 6 0.002124065 -0.006877195 -0.005611605 4 1 0.002133587 0.000925657 0.002601164 5 6 0.002131063 0.006869731 -0.005608419 6 1 0.002132575 -0.000930651 0.002602185 7 1 -0.001256766 0.000873580 -0.000842072 8 1 -0.001258652 -0.000871623 -0.000843514 9 6 0.050803196 -0.019230921 0.021936278 10 1 -0.001854869 0.001452074 -0.000098346 11 1 -0.001794433 0.001479987 -0.001401284 12 6 0.050818751 0.019153180 0.021956812 13 1 -0.001854271 -0.001444663 -0.000095825 14 1 -0.001801267 -0.001481147 -0.001401462 15 1 0.002794407 -0.001220733 0.000571488 16 1 0.002795651 0.001216174 0.000572381 ------------------------------------------------------------------- Cartesian Forces: Max 0.052966372 RMS 0.016972939 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 = 0.000008686 at pt 45 Maximum DWI gradient std dev = 0.003851307 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 = 1.24717 # 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 0.258692 1.386051 0.488045 2 6 0 0.256460 -1.386459 0.487870 3 6 0 1.236976 0.676271 -0.295294 4 1 0 1.862260 1.240177 -1.003140 5 6 0 1.235854 -0.678120 -0.295422 6 1 0 1.860185 -1.242919 -1.003397 7 1 0 0.220992 -2.481733 0.358028 8 1 0 0.224926 2.481394 0.358394 9 6 0 -1.389899 -0.731160 -0.208929 10 1 0 -1.386358 -1.213843 -1.202892 11 1 0 -2.085858 -1.212038 0.502739 12 6 0 -1.388623 0.733267 -0.209380 13 1 0 -1.383675 1.215330 -1.203629 14 1 0 -2.083986 1.215876 0.501685 15 1 0 0.138028 -1.075246 1.543197 16 1 0 0.139488 1.074781 1.543259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.772510 0.000000 3 C 1.440294 2.414459 0.000000 4 H 2.194616 3.420661 1.100007 0.000000 5 C 2.414429 1.440314 1.354391 2.138483 0.000000 6 H 3.420623 2.194633 2.138478 2.483097 1.100006 7 H 3.870153 1.103514 3.381130 4.289424 2.170245 8 H 1.103506 3.870148 2.170259 2.464804 3.381121 9 C 2.772401 1.904060 2.981408 3.885033 2.627713 10 H 3.510684 2.363752 3.358295 4.076228 2.826040 11 H 3.499599 2.348851 3.904330 4.885557 3.457731 12 C 1.904252 2.772309 2.627622 3.384561 2.981157 13 H 2.363954 3.510060 2.825503 3.252216 3.357369 14 H 2.348890 3.500003 3.457620 4.223499 3.904349 15 H 2.680651 1.106614 2.766866 3.849415 2.177947 16 H 1.106605 2.680528 2.177973 3.078870 2.766845 6 7 8 9 10 6 H 0.000000 7 H 2.464770 0.000000 8 H 4.289412 4.963129 0.000000 9 C 3.384689 2.445591 3.640058 0.000000 10 H 3.252797 2.574411 4.323034 1.104969 0.000000 11 H 4.223820 2.637162 4.359128 1.105474 1.843497 12 C 3.884653 3.639923 2.445783 1.464428 2.185934 13 H 4.075010 4.322268 2.574963 2.185930 2.429174 14 H 4.885430 4.359572 2.636881 2.185790 3.048901 15 H 3.078811 1.841118 3.749800 2.350086 3.143878 16 H 3.849413 3.749695 1.841131 2.944591 3.886818 11 12 13 14 15 11 H 0.000000 12 C 2.185741 0.000000 13 H 3.049077 1.104962 0.000000 14 H 2.427914 1.105465 1.843511 0.000000 15 H 2.459051 2.944981 3.886821 3.357280 0.000000 16 H 3.356246 2.350213 3.144070 2.459394 2.150028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662773 4.0846850 2.5505392 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9509775243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767328222963E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-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 -0.056652709 -0.018080783 -0.019848354 2 6 -0.056630019 0.018173300 -0.019831162 3 6 0.001070217 -0.005667654 -0.005326110 4 1 0.002285947 0.001030938 0.002942450 5 6 0.001074536 0.005661552 -0.005322858 6 1 0.002284634 -0.001036263 0.002943424 7 1 -0.001555528 0.001008894 -0.001010804 8 1 -0.001557722 -0.001006457 -0.001012330 9 6 0.055240490 -0.018869396 0.024159906 10 1 -0.001496134 0.001601868 0.000137937 11 1 -0.001440740 0.001623186 -0.001343299 12 6 0.055254619 0.018784932 0.024182725 13 1 -0.001495974 -0.001594851 0.000140516 14 1 -0.001447943 -0.001625255 -0.001343506 15 1 0.002532377 -0.001197786 0.000265261 16 1 0.002533951 0.001193775 0.000266204 ------------------------------------------------------------------- Cartesian Forces: Max 0.056652709 RMS 0.018282188 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 = 0.000006262 at pt 45 Maximum DWI gradient std dev = 0.002895732 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 = 0.24942 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 0.242122 1.380669 0.482024 2 6 0 0.239898 -1.381049 0.481854 3 6 0 1.237129 0.674780 -0.296761 4 1 0 1.870266 1.243882 -0.992715 5 6 0 1.236009 -0.676630 -0.296888 6 1 0 1.868187 -1.246643 -0.992969 7 1 0 0.215225 -2.478133 0.354315 8 1 0 0.219151 2.477803 0.354676 9 6 0 -1.373608 -0.736440 -0.201768 10 1 0 -1.390775 -1.208305 -1.202265 11 1 0 -2.090272 -1.206467 0.498536 12 6 0 -1.372328 0.738522 -0.202213 13 1 0 -1.388091 1.209815 -1.202993 14 1 0 -2.088425 1.210297 0.497481 15 1 0 0.146054 -1.079146 1.543874 16 1 0 0.147520 1.078669 1.543939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.761719 0.000000 3 C 1.447350 2.413948 0.000000 4 H 2.201004 3.423846 1.099587 0.000000 5 C 2.413917 1.447371 1.351411 2.138885 0.000000 6 H 3.423807 2.201021 2.138879 2.490526 1.099587 7 H 3.861008 1.104748 3.377728 4.290344 2.170593 8 H 1.104739 3.861003 2.170608 2.462560 3.377719 9 C 2.749601 1.867154 2.969262 3.882009 2.612035 10 H 3.493704 2.350572 3.357354 4.085526 2.828847 11 H 3.483333 2.336760 3.904253 4.890185 3.460863 12 C 1.867346 2.749510 2.611948 3.375604 2.969014 13 H 2.350759 3.493084 2.828304 3.265314 3.356427 14 H 2.336817 3.483735 3.460767 4.230018 3.904277 15 H 2.680941 1.108079 2.766702 3.847552 2.176793 16 H 1.108069 2.680816 2.176821 3.070792 2.766682 6 7 8 9 10 6 H 0.000000 7 H 2.462524 0.000000 8 H 4.290333 4.955937 0.000000 9 C 3.375728 2.422213 3.630134 0.000000 10 H 3.265900 2.571894 4.313156 1.106320 0.000000 11 H 4.230319 2.636902 4.350630 1.106779 1.839028 12 C 3.881638 3.630003 2.422402 1.474963 2.188739 13 H 4.084316 4.312399 2.572422 2.188737 2.418121 14 H 4.890068 4.351071 2.636640 2.188538 3.037349 15 H 3.070728 1.837661 3.751190 2.339678 3.149572 16 H 3.847554 3.751084 1.837676 2.942099 3.890789 11 12 13 14 15 11 H 0.000000 12 C 2.188487 0.000000 13 H 3.037545 1.106312 0.000000 14 H 2.416766 1.106769 1.839043 0.000000 15 H 2.471862 2.942486 3.890788 3.365916 0.000000 16 H 3.364882 2.339805 3.149752 2.472216 2.157816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873832 4.1311678 2.5688326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1552367986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671355735356E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=3.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-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 -0.059019366 -0.019580114 -0.022113999 2 6 -0.058993068 0.019675990 -0.022095800 3 6 -0.000032350 -0.004546000 -0.004909043 4 1 0.002362473 0.001108492 0.003225703 5 6 -0.000030323 0.004541381 -0.004905796 6 1 0.002360898 -0.001114014 0.003226619 7 1 -0.001828475 0.001118645 -0.001164507 8 1 -0.001830908 -0.001115789 -0.001166113 9 6 0.058419768 -0.018068272 0.025841630 10 1 -0.001073990 0.001707391 0.000370851 11 1 -0.001016678 0.001715915 -0.001223555 12 6 0.058433107 0.017979485 0.025866698 13 1 -0.001074347 -0.001700949 0.000373481 14 1 -0.001023920 -0.001718875 -0.001223648 15 1 0.002172699 -0.001135919 -0.000051718 16 1 0.002174482 0.001132632 -0.000050803 ------------------------------------------------------------------- Cartesian Forces: Max 0.059019366 RMS 0.019198712 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002230913 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74602 # 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 0.225660 1.375127 0.475660 2 6 0 0.223444 -1.375481 0.475495 3 6 0 1.236975 0.673638 -0.298048 4 1 0 1.878133 1.247668 -0.981827 5 6 0 1.235856 -0.675489 -0.298174 6 1 0 1.876048 -1.250447 -0.982077 7 1 0 0.208835 -2.474342 0.350264 8 1 0 0.212752 2.474022 0.350619 9 6 0 -1.357192 -0.741271 -0.194475 10 1 0 -1.393616 -1.202666 -1.200893 11 1 0 -2.093066 -1.200847 0.494918 12 6 0 -1.355909 0.743329 -0.194912 13 1 0 -1.390935 1.204195 -1.201612 14 1 0 -2.091242 1.204667 0.493863 15 1 0 0.152533 -1.082681 1.543461 16 1 0 0.154005 1.082194 1.543528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750609 0.000000 3 C 1.453777 2.413401 0.000000 4 H 2.207074 3.426762 1.099157 0.000000 5 C 2.413367 1.453799 1.349128 2.139728 0.000000 6 H 3.426720 2.207091 2.139722 2.498116 1.099157 7 H 3.851548 1.106071 3.374487 4.291199 2.170510 8 H 1.106062 3.851543 2.170527 2.460254 3.374477 9 C 2.726471 1.830161 2.956755 3.878548 2.595954 10 H 3.475327 2.335599 3.354945 4.093467 2.829653 11 H 3.465906 2.323164 3.902776 4.893508 3.462183 12 C 1.830354 2.726381 2.595870 3.366395 2.956510 13 H 2.335773 3.474714 2.829104 3.276736 3.354019 14 H 2.323236 3.466305 3.462101 4.235026 3.902805 15 H 2.680740 1.109644 2.766194 3.845166 2.175089 16 H 1.109634 2.680612 2.175120 3.062257 2.766174 6 7 8 9 10 6 H 0.000000 7 H 2.460214 0.000000 8 H 4.291189 4.948366 0.000000 9 C 3.366514 2.398482 3.619388 0.000000 10 H 3.277326 2.567313 4.301819 1.107740 0.000000 11 H 4.235308 2.634665 4.340770 1.108144 1.834396 12 C 3.878184 3.619260 2.398667 1.484601 2.190962 13 H 4.092265 4.301072 2.567819 2.190960 2.406863 14 H 4.893401 4.341207 2.634421 2.190734 3.025579 15 H 3.062188 1.834015 3.751884 2.327284 3.152213 16 H 3.845170 3.751778 1.834031 2.937584 3.891987 11 12 13 14 15 11 H 0.000000 12 C 2.190682 0.000000 13 H 3.025794 1.107732 0.000000 14 H 2.405515 1.108134 1.834412 0.000000 15 H 2.481153 2.937967 3.891982 3.371667 0.000000 16 H 3.370636 2.327412 3.152383 2.481518 2.164876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5103359 4.1801692 2.5878214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3820051991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571774193838E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-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=9.26D-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 -0.060237203 -0.020619672 -0.023916579 2 6 -0.060206471 0.020716447 -0.023897041 3 6 -0.001088625 -0.003598325 -0.004437056 4 1 0.002380774 0.001162884 0.003458044 5 6 -0.001088345 0.003595143 -0.004433857 6 1 0.002378987 -0.001168489 0.003458884 7 1 -0.002062921 0.001199471 -0.001300256 8 1 -0.002065546 -0.001196286 -0.001301939 9 6 0.060438572 -0.017015140 0.027003931 10 1 -0.000643999 0.001777695 0.000579761 11 1 -0.000576659 0.001767148 -0.001065435 12 6 0.060452289 0.016924419 0.027031295 13 1 -0.000644875 -0.001771897 0.000582451 14 1 -0.000583694 -0.001770900 -0.001065319 15 1 0.001772917 -0.001055268 -0.000348850 16 1 0.001774799 0.001052768 -0.000348033 ------------------------------------------------------------------- Cartesian Forces: Max 0.060452289 RMS 0.019758968 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 = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777359 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.99546 # 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 0.209327 1.369471 0.468997 2 6 0 0.207119 -1.369799 0.468838 3 6 0 1.236549 0.672754 -0.299179 4 1 0 1.885838 1.251527 -0.970470 5 6 0 1.235430 -0.674607 -0.299305 6 1 0 1.883747 -1.254324 -0.970718 7 1 0 0.201882 -2.470408 0.345883 8 1 0 0.205791 2.470098 0.346233 9 6 0 -1.340694 -0.745704 -0.187074 10 1 0 -1.395053 -1.196941 -1.198899 11 1 0 -2.094390 -1.195209 0.491894 12 6 0 -1.339406 0.747737 -0.187504 13 1 0 -1.392375 1.198488 -1.199609 14 1 0 -2.092588 1.199016 0.490840 15 1 0 0.157594 -1.085890 1.542115 16 1 0 0.159072 1.085396 1.542185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739270 0.000000 3 C 1.459690 2.412799 0.000000 4 H 2.212841 3.429439 1.098720 0.000000 5 C 2.412763 1.459712 1.347361 2.140908 0.000000 6 H 3.429396 2.212857 2.140902 2.505852 1.098719 7 H 3.841859 1.107468 3.371366 4.292003 2.170113 8 H 1.107459 3.841854 2.170130 2.457881 3.371356 9 C 2.703138 1.793164 2.943939 3.874681 2.579547 10 H 3.455775 2.319090 3.351207 4.100174 2.828700 11 H 3.447494 2.308236 3.900031 4.895635 3.461895 12 C 1.793354 2.703050 2.579465 3.356939 2.943695 13 H 2.319252 3.455169 2.828147 3.286640 3.350282 14 H 2.308321 3.447890 3.461826 4.238639 3.900063 15 H 2.680122 1.111297 2.765382 3.842321 2.172949 16 H 1.111286 2.679993 2.172982 3.053319 2.765364 6 7 8 9 10 6 H 0.000000 7 H 2.457838 0.000000 8 H 4.291994 4.940508 0.000000 9 C 3.357053 2.374486 3.607966 0.000000 10 H 3.287231 2.560912 4.289209 1.109215 0.000000 11 H 4.238903 2.630649 4.329726 1.109554 1.829714 12 C 3.874324 3.607843 2.374666 1.493442 2.192667 13 H 4.098982 4.288473 2.561397 2.192666 2.395431 14 H 4.895536 4.330159 2.630420 2.192453 3.013699 15 H 3.053245 1.830252 3.752001 2.313155 3.152174 16 H 3.842327 3.751895 1.830269 2.931307 3.890746 11 12 13 14 15 11 H 0.000000 12 C 2.192401 0.000000 13 H 3.013933 1.109207 0.000000 14 H 2.394226 1.109543 1.829731 0.000000 15 H 2.487236 2.931685 3.890737 3.374803 0.000000 16 H 3.373775 2.313282 3.152334 2.487611 2.171287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349426 4.2314506 2.6074027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6289932426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470342138060E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060271108 -0.021140393 -0.025171687 2 6 -0.060235053 0.021235454 -0.025150417 3 6 -0.002045707 -0.002827717 -0.003947205 4 1 0.002353719 0.001196968 0.003642978 5 6 -0.002046593 0.002825831 -0.003944089 6 1 0.002351781 -0.001202555 0.003643725 7 1 -0.002250404 0.001247618 -0.001416564 8 1 -0.002253181 -0.001244214 -0.001418323 9 6 0.061220632 -0.015759096 0.027605056 10 1 -0.000241443 0.001819002 0.000752830 11 1 -0.000156134 0.001783526 -0.000885212 12 6 0.061236121 0.015669059 0.027634782 13 1 -0.000242796 -0.001813836 0.000755598 14 1 -0.000162774 -0.001787922 -0.000884828 15 1 0.001370528 -0.000969566 -0.000608651 16 1 0.001372410 0.000967841 -0.000607994 ------------------------------------------------------------------- Cartesian Forces: Max 0.061236121 RMS 0.019936244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005357 at pt 19 Maximum DWI gradient std dev = 0.001481714 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24491 # 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 0.193136 1.363743 0.462070 2 6 0 0.190939 -1.364045 0.461917 3 6 0 1.235880 0.672061 -0.300178 4 1 0 1.893407 1.255471 -0.958583 5 6 0 1.234760 -0.673913 -0.300302 6 1 0 1.891309 -1.258286 -0.958830 7 1 0 0.194403 -2.466369 0.341156 8 1 0 0.198303 2.466071 0.341500 9 6 0 -1.324147 -0.749776 -0.179585 10 1 0 -1.395267 -1.191112 -1.196391 11 1 0 -2.094405 -1.189553 0.489451 12 6 0 -1.322855 0.751784 -0.180006 13 1 0 -1.392594 1.192674 -1.197092 14 1 0 -2.092624 1.193345 0.488399 15 1 0 0.161393 -1.088839 1.539974 16 1 0 0.162877 1.088341 1.540046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727789 0.000000 3 C 1.465182 2.412140 0.000000 4 H 2.218310 3.431922 1.098275 0.000000 5 C 2.412101 1.465204 1.345975 2.142353 0.000000 6 H 3.431877 2.218325 2.142346 2.513758 1.098275 7 H 3.832021 1.108924 3.368342 4.292788 2.169495 8 H 1.108914 3.832016 2.169513 2.455432 3.368331 9 C 2.679707 1.756229 2.930853 3.870466 2.562876 10 H 3.435229 2.301292 3.346273 4.105813 2.826218 11 H 3.428253 2.292162 3.896141 4.896692 3.460193 12 C 1.756413 2.679622 2.562796 3.347272 2.930610 13 H 2.301440 3.434633 2.825662 3.295244 3.345350 14 H 2.292255 3.428646 3.460135 4.240998 3.896176 15 H 2.679187 1.113022 2.764317 3.839069 2.170460 16 H 1.113011 2.679057 2.170495 3.043980 2.764300 6 7 8 9 10 6 H 0.000000 7 H 2.455386 0.000000 8 H 4.292780 4.932442 0.000000 9 C 3.347382 2.350289 3.595977 0.000000 10 H 3.295836 2.552916 4.275460 1.110734 0.000000 11 H 4.241246 2.625052 4.317637 1.110995 1.825065 12 C 3.870116 3.595858 2.350462 1.501560 2.193884 13 H 4.104631 4.274736 2.553382 2.193882 2.383787 14 H 4.896600 4.318065 2.624835 2.193736 3.001743 15 H 3.043903 1.826430 3.751678 2.297537 3.149817 16 H 3.839077 3.751573 1.826447 2.923532 3.887390 11 12 13 14 15 11 H 0.000000 12 C 2.193685 0.000000 13 H 3.001995 1.110726 0.000000 14 H 2.382899 1.110985 1.825083 0.000000 15 H 2.490455 2.923905 3.887378 3.375614 0.000000 16 H 3.374592 2.297662 3.149968 2.490838 2.177180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5610336 4.2847983 2.6274766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8941898410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369069032523E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058943479 -0.021046527 -0.025767809 2 6 -0.058901436 0.021136974 -0.025744493 3 6 -0.002869189 -0.002207301 -0.003454388 4 1 0.002290086 0.001211317 0.003780076 5 6 -0.002870652 0.002206505 -0.003451383 6 1 0.002288066 -0.001216792 0.003780710 7 1 -0.002384122 0.001257882 -0.001512463 8 1 -0.002387015 -0.001254384 -0.001514297 9 6 0.060560683 -0.014265784 0.027554871 10 1 0.000111364 0.001833628 0.000882121 11 1 0.000220784 0.001768137 -0.000693079 12 6 0.060579197 0.014179372 0.027586916 13 1 0.000109610 -0.001829031 0.000884983 14 1 0.000214693 -0.001772989 -0.000692397 15 1 0.000989809 -0.000887975 -0.000819904 16 1 0.000991601 0.000886967 -0.000819462 ------------------------------------------------------------------- Cartesian Forces: Max 0.060579197 RMS 0.019660768 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= -0.0004734823 Current lowest Hessian eigenvalue = 0.0020902625 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006290 at pt 19 Maximum DWI gradient std dev = 0.001315578 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49436 # 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 0.177107 1.357988 0.454903 2 6 0 0.174922 -1.358266 0.454757 3 6 0 1.234985 0.671507 -0.301064 4 1 0 1.900916 1.259534 -0.946027 5 6 0 1.233864 -0.673359 -0.301187 6 1 0 1.898811 -1.262366 -0.946271 7 1 0 0.186388 -2.462263 0.336025 8 1 0 0.190278 2.461976 0.336363 9 6 0 -1.307582 -0.753500 -0.172016 10 1 0 -1.394421 -1.185124 -1.193457 11 1 0 -2.093258 -1.183848 0.487580 12 6 0 -1.306284 0.755486 -0.172428 13 1 0 -1.391754 1.186701 -1.194149 14 1 0 -2.091496 1.187624 0.486531 15 1 0 0.164091 -1.091616 1.537150 16 1 0 0.165580 1.091116 1.537223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716254 0.000000 3 C 1.470322 2.411426 0.000000 4 H 2.223469 3.434257 1.097824 0.000000 5 C 2.411385 1.470343 1.344867 2.144027 0.000000 6 H 3.434211 2.223481 2.144020 2.521901 1.097823 7 H 3.822110 1.110422 3.365404 4.293603 2.168737 8 H 1.110412 3.822107 2.168756 2.452890 3.365393 9 C 2.656258 1.719420 2.917523 3.865987 2.545988 10 H 3.413826 2.282417 3.340242 4.110574 2.822398 11 H 3.408306 2.275113 3.891208 4.896811 3.457238 12 C 1.719594 2.656178 2.545908 3.337461 2.917281 13 H 2.282550 3.413242 2.821840 3.302808 3.339322 14 H 2.275211 3.408697 3.457189 4.242257 3.891244 15 H 2.678056 1.114806 2.763050 3.835444 2.167680 16 H 1.114795 2.677926 2.167716 3.034185 2.763033 6 7 8 9 10 6 H 0.000000 7 H 2.452840 0.000000 8 H 4.293595 4.924240 0.000000 9 C 3.337569 2.325924 3.583478 0.000000 10 H 3.303399 2.543493 4.260629 1.112287 0.000000 11 H 4.242488 2.618034 4.304582 1.112454 1.820512 12 C 3.865642 3.583364 2.326086 1.508986 2.194592 13 H 4.109402 4.259918 2.543938 2.194589 2.371826 14 H 4.896726 4.305006 2.617827 2.194577 2.989684 15 H 3.034104 1.822600 3.751078 2.280656 3.145460 16 H 3.835454 3.750974 1.822616 2.914500 3.882201 11 12 13 14 15 11 H 0.000000 12 C 2.194528 0.000000 13 H 2.989953 1.112279 0.000000 14 H 2.371472 1.112443 1.820529 0.000000 15 H 2.491130 2.914866 3.882187 3.374375 0.000000 16 H 3.373360 2.280776 3.145603 2.491518 2.182732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884821 4.3400436 2.6479537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1760762814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270397151691E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055986638 -0.020211785 -0.025571098 2 6 -0.055938604 0.020294450 -0.025545711 3 6 -0.003527811 -0.001704328 -0.002961268 4 1 0.002195308 0.001203729 0.003864438 5 6 -0.003529291 0.001704366 -0.002958419 6 1 0.002193296 -0.001209000 0.003864941 7 1 -0.002456538 0.001223143 -0.001586694 8 1 -0.002459505 -0.001219684 -0.001588597 9 6 0.058164885 -0.012457297 0.026729804 10 1 0.000398887 0.001819659 0.000960691 11 1 0.000535471 0.001720081 -0.000494900 12 6 0.058187089 0.012377751 0.026763813 13 1 0.000396831 -0.001815539 0.000963652 14 1 0.000530064 -0.001725160 -0.000493912 15 1 0.000647469 -0.000817036 -0.000973458 16 1 0.000649087 0.000816650 -0.000973280 ------------------------------------------------------------------- Cartesian Forces: Max 0.058187089 RMS 0.018835436 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 = 0.000007481 at pt 19 Maximum DWI gradient std dev = 0.001271880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.74382 # 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 0.161265 1.352258 0.447500 2 6 0 0.159095 -1.352514 0.447362 3 6 0 1.233870 0.671056 -0.301855 4 1 0 1.908499 1.263773 -0.932546 5 6 0 1.232749 -0.672908 -0.301978 6 1 0 1.906387 -1.266624 -0.932789 7 1 0 0.177768 -2.458125 0.330372 8 1 0 0.181647 2.457850 0.330703 9 6 0 -1.291027 -0.756861 -0.164369 10 1 0 -1.392650 -1.178887 -1.190163 11 1 0 -2.091063 -1.178032 0.486290 12 6 0 -1.289722 0.758825 -0.164771 13 1 0 -1.389990 1.180477 -1.190844 14 1 0 -2.089319 1.181791 0.485245 15 1 0 0.165836 -1.094341 1.533718 16 1 0 0.167331 1.093840 1.533792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704773 0.000000 3 C 1.475145 2.410664 0.000000 4 H 2.228269 3.436498 1.097365 0.000000 5 C 2.410621 1.475164 1.343964 2.145924 0.000000 6 H 3.436451 2.228278 2.145917 2.530398 1.097365 7 H 3.812218 1.111940 3.362563 4.294522 2.167914 8 H 1.111930 3.812216 2.167934 2.450231 3.362550 9 C 2.632854 1.682817 2.903955 3.861350 2.528919 10 H 3.391650 2.262642 3.333165 4.114674 2.817376 11 H 3.387751 2.257249 3.885290 4.896122 3.453150 12 C 1.682975 2.632780 2.528837 3.327622 2.903713 13 H 2.262758 3.391081 2.816817 3.309635 3.332249 14 H 2.257347 3.388142 3.453110 4.242570 3.885327 15 H 2.676890 1.116633 2.761639 3.831454 2.164646 16 H 1.116622 2.676760 2.164683 3.023800 2.761624 6 7 8 9 10 6 H 0.000000 7 H 2.450179 0.000000 8 H 4.294513 4.915976 0.000000 9 C 3.327730 2.301396 3.570467 0.000000 10 H 3.310224 2.532723 4.244679 1.113862 0.000000 11 H 4.242787 2.609701 4.290578 1.113912 1.816116 12 C 3.861012 3.570358 2.301545 1.515687 2.194710 13 H 4.113514 4.243982 2.533146 2.194704 2.359366 14 H 4.896042 4.290997 2.609502 2.194913 2.977439 15 H 3.023716 1.818816 3.750407 2.262707 3.139357 16 H 3.831465 3.750304 1.818832 2.904419 3.875404 11 12 13 14 15 11 H 0.000000 12 C 2.194867 0.000000 13 H 2.977726 1.113854 0.000000 14 H 2.359824 1.113901 1.816133 0.000000 15 H 2.489519 2.904779 3.875388 3.371320 0.000000 16 H 3.370312 2.262820 3.139490 2.489911 2.188181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6172127 4.3970719 2.6687518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4736893292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177304236225E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051089479 -0.018489320 -0.024433993 2 6 -0.051036704 0.018560929 -0.024407041 3 6 -0.003982605 -0.001288823 -0.002462788 4 1 0.002071910 0.001168444 0.003885390 5 6 -0.003983539 0.001289371 -0.002460115 6 1 0.002070014 -0.001173413 0.003885745 7 1 -0.002457004 0.001134305 -0.001636894 8 1 -0.002459977 -0.001131018 -0.001638852 9 6 0.053688643 -0.010244246 0.024987518 10 1 0.000607453 0.001770629 0.000981211 11 1 0.000770653 0.001634196 -0.000294180 12 6 0.053714069 0.010174947 0.025022602 13 1 0.000605210 -0.001766876 0.000984249 14 1 0.000766042 -0.001639235 -0.000292901 15 1 0.000356969 -0.000762450 -0.001059921 16 1 0.000358345 0.000762561 -0.001060032 ------------------------------------------------------------------- Cartesian Forces: Max 0.053714069 RMS 0.017349727 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 = 0.000008792 at pt 19 Maximum DWI gradient std dev = 0.001371356 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.99327 # 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 0.145660 1.346633 0.439840 2 6 0 0.143508 -1.346867 0.439710 3 6 0 1.232526 0.670680 -0.302565 4 1 0 1.916389 1.268280 -0.917703 5 6 0 1.231405 -0.672533 -0.302687 6 1 0 1.914270 -1.271149 -0.917945 7 1 0 0.168383 -2.454008 0.323967 8 1 0 0.172252 2.453746 0.324291 9 6 0 -1.274525 -0.759794 -0.156630 10 1 0 -1.390057 -1.172255 -1.186555 11 1 0 -2.087897 -1.172011 0.485635 12 6 0 -1.273212 0.761737 -0.157021 13 1 0 -1.387405 1.173859 -1.187224 14 1 0 -2.086169 1.175752 0.484595 15 1 0 0.166764 -1.097193 1.529719 16 1 0 0.168263 1.096693 1.529792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.693501 0.000000 3 C 1.479647 2.409862 0.000000 4 H 2.232609 3.438702 1.096899 0.000000 5 C 2.409817 1.479663 1.343214 2.148069 0.000000 6 H 3.438654 2.232613 2.148062 2.539429 1.096900 7 H 3.802475 1.113453 3.359855 4.295660 2.167110 8 H 1.113444 3.802474 2.167130 2.447426 3.359840 9 C 2.609547 1.646540 2.890131 3.856714 2.511699 10 H 3.368736 2.242108 3.325024 4.118382 2.811228 11 H 3.366666 2.238716 3.878399 4.894761 3.447999 12 C 1.646676 2.609481 2.511612 3.317948 2.889888 13 H 2.242204 3.368186 2.810667 3.316114 3.324114 14 H 2.238809 3.367058 3.447964 4.242107 3.878436 15 H 2.675924 1.118480 2.760162 3.827078 2.161368 16 H 1.118470 2.675795 2.161406 3.012577 2.760147 6 7 8 9 10 6 H 0.000000 7 H 2.447371 0.000000 8 H 4.295651 4.907756 0.000000 9 C 3.318057 2.276691 3.556864 0.000000 10 H 3.316701 2.520576 4.227451 1.115445 0.000000 11 H 4.242311 2.600087 4.275560 1.115348 1.811960 12 C 3.856381 3.556763 2.276822 1.521531 2.194064 13 H 4.117237 4.226772 2.520975 2.194055 2.346116 14 H 4.894687 4.275976 2.599891 2.194600 2.964869 15 H 3.012491 1.815155 3.749967 2.243864 3.131688 16 H 3.827092 3.749866 1.815169 2.893475 3.867173 11 12 13 14 15 11 H 0.000000 12 C 2.194561 0.000000 13 H 2.965173 1.115439 0.000000 14 H 2.347764 1.115338 1.811975 0.000000 15 H 2.485801 2.893828 3.867157 3.366641 0.000000 16 H 3.365641 2.243965 3.131810 2.486192 2.193886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6472009 4.4558194 2.6897807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7865499795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.933272617971E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043949209 -0.015726671 -0.022208484 2 6 -0.043894879 0.015784163 -0.022181298 3 6 -0.004175645 -0.000935007 -0.001946670 4 1 0.001919067 0.001094351 0.003823617 5 6 -0.004175496 0.000935653 -0.001944197 6 1 0.001917417 -0.001098909 0.003823817 7 1 -0.002368751 0.000980717 -0.001658509 8 1 -0.002371618 -0.000977723 -0.001660489 9 6 0.046778541 -0.007561206 0.022183906 10 1 0.000720969 0.001674522 0.000935749 11 1 0.000907391 0.001500375 -0.000094234 12 6 0.046804989 0.007505360 0.022218335 13 1 0.000718658 -0.001671024 0.000938796 14 1 0.000903659 -0.001505060 -0.000092696 15 1 0.000131905 -0.000730794 -0.001068629 16 1 0.000133002 0.000731251 -0.001069014 ------------------------------------------------------------------- Cartesian Forces: Max 0.046804989 RMS 0.015095542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010071 at pt 19 Maximum DWI gradient std dev = 0.001681995 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24272 # 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 0.130394 1.341255 0.431852 2 6 0 0.128262 -1.341471 0.431733 3 6 0 1.230920 0.670363 -0.303196 4 1 0 1.925009 1.273189 -0.900699 5 6 0 1.229800 -0.672215 -0.303317 6 1 0 1.922883 -1.276079 -0.900940 7 1 0 0.157932 -2.450013 0.316359 8 1 0 0.161788 2.449762 0.316674 9 6 0 -1.258159 -0.762148 -0.148767 10 1 0 -1.386727 -1.164992 -1.182657 11 1 0 -2.083785 -1.165639 0.485764 12 6 0 -1.256835 0.764072 -0.149145 13 1 0 -1.384086 1.166611 -1.183312 14 1 0 -2.082072 1.169360 0.484733 15 1 0 0.167010 -1.100501 1.525143 16 1 0 0.168514 1.100003 1.525213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.682727 0.000000 3 C 1.483762 2.409035 0.000000 4 H 2.236284 3.440947 1.096434 0.000000 5 C 2.408989 1.483775 1.342578 2.150529 0.000000 6 H 3.440899 2.236282 2.150522 2.549269 1.096435 7 H 3.793126 1.114925 3.357364 4.297211 2.166440 8 H 1.114917 3.793127 2.166460 2.444436 3.357347 9 C 2.586407 1.610825 2.876013 3.852344 2.494376 10 H 3.345081 2.220944 3.315728 4.122113 2.803976 11 H 3.345148 2.219682 3.870482 4.892912 3.441796 12 C 1.610932 2.586354 2.494282 3.308801 2.875768 13 H 2.221015 3.344554 2.803413 3.322851 3.314826 14 H 2.219764 3.345543 3.441766 4.241097 3.870519 15 H 2.675593 1.120319 2.758747 3.822260 2.157827 16 H 1.120310 2.675465 2.157865 3.000053 2.758733 6 7 8 9 10 6 H 0.000000 7 H 2.444379 0.000000 8 H 4.297200 4.899776 0.000000 9 C 3.308915 2.251786 3.542492 0.000000 10 H 3.323436 2.506851 4.208603 1.117023 0.000000 11 H 4.241289 2.589133 4.259380 1.116734 1.808182 12 C 3.852015 3.542401 2.251895 1.526221 2.192329 13 H 4.120985 4.207945 2.507222 2.192317 2.331605 14 H 4.892845 4.259792 2.588935 2.193372 2.951761 15 H 2.999966 1.811746 3.750306 2.224312 3.122570 16 H 3.822277 3.750207 1.811757 2.881877 3.857660 11 12 13 14 15 11 H 0.000000 12 C 2.193341 0.000000 13 H 2.952082 1.117019 0.000000 14 H 2.335000 1.116725 1.808194 0.000000 15 H 2.480046 2.882223 3.857646 3.360520 0.000000 16 H 3.359530 2.224398 3.122677 2.480433 2.200505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784480 4.5162352 2.7108858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1142469756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 0.000265 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.224844016566E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034353709 -0.011793968 -0.018770375 2 6 -0.034303602 0.011834983 -0.018745391 3 6 -0.004011562 -0.000619518 -0.001389469 4 1 0.001729992 0.000960719 0.003644491 5 6 -0.004009910 0.000619722 -0.001387233 6 1 0.001728756 -0.000964742 0.003644548 7 1 -0.002163732 0.000751666 -0.001642788 8 1 -0.002166304 -0.000749069 -0.001644725 9 6 0.037137766 -0.004426902 0.018200075 10 1 0.000716130 0.001511007 0.000817032 11 1 0.000922723 0.001301735 0.000098733 12 6 0.037160850 0.004387141 0.018231061 13 1 0.000713857 -0.001507677 0.000819939 14 1 0.000919909 -0.001305713 0.000100470 15 1 -0.000010999 -0.000731513 -0.000987893 16 1 -0.000010165 0.000732129 -0.000988475 ------------------------------------------------------------------- Cartesian Forces: Max 0.037160850 RMS 0.011993537 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 = 0.000011091 at pt 19 Maximum DWI gradient std dev = 0.002406232 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49214 # 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 0.115716 1.336462 0.423357 2 6 0 0.113608 -1.336660 0.423250 3 6 0 1.228998 0.670090 -0.303715 4 1 0 1.935263 1.278700 -0.879904 5 6 0 1.227878 -0.671942 -0.303835 6 1 0 1.933131 -1.281612 -0.880145 7 1 0 0.145835 -2.446381 0.306525 8 1 0 0.149677 2.446145 0.306828 9 6 0 -1.242156 -0.763600 -0.140709 10 1 0 -1.382818 -1.156681 -1.178463 11 1 0 -2.078696 -1.158694 0.487061 12 6 0 -1.240822 0.765509 -0.141072 13 1 0 -1.380190 1.158321 -1.179101 14 1 0 -2.076998 1.162395 0.486041 15 1 0 0.166781 -1.105035 1.519896 16 1 0 0.168289 1.104541 1.519963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.673123 0.000000 3 C 1.487306 2.408240 0.000000 4 H 2.238879 3.443363 1.095998 0.000000 5 C 2.408194 1.487313 1.342033 2.153429 0.000000 6 H 3.443316 2.238869 2.153421 2.560313 1.095999 7 H 3.784766 1.116308 3.355298 4.299523 2.166100 8 H 1.116302 3.784768 2.166118 2.441225 3.355279 9 C 2.563639 1.576243 2.861580 3.848817 2.477111 10 H 3.320722 2.199356 3.305126 4.126728 2.795654 11 H 3.323448 2.200440 3.861426 4.890946 3.434512 12 C 1.576314 2.563602 2.477008 3.301024 2.861335 13 H 2.199396 3.320224 2.795091 3.331102 3.304236 14 H 2.200505 3.323849 3.434484 4.239997 3.861464 15 H 2.676922 1.122102 2.757704 3.816905 2.153948 16 H 1.122095 2.676796 2.153985 2.985280 2.757691 6 7 8 9 10 6 H 0.000000 7 H 2.441168 0.000000 8 H 4.299511 4.892528 0.000000 9 C 3.301144 2.226721 3.527032 0.000000 10 H 3.331685 2.491043 4.187480 1.118585 0.000000 11 H 4.240179 2.576678 4.241815 1.118031 1.805054 12 C 3.848495 3.526953 2.226801 1.529110 2.188871 13 H 4.125621 4.186850 2.491379 2.188856 2.315003 14 H 4.890887 4.242225 2.576473 2.190715 2.937783 15 H 2.985193 1.808845 3.752693 2.204379 3.112084 16 H 3.816925 3.752597 1.808852 2.870041 3.847150 11 12 13 14 15 11 H 0.000000 12 C 2.190694 0.000000 13 H 2.938122 1.118583 0.000000 14 H 2.321090 1.118024 1.805063 0.000000 15 H 2.472204 2.870383 3.847140 3.353302 0.000000 16 H 3.352321 2.204445 3.112174 2.472581 2.209576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108240 4.5780589 2.7316193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4544208145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310300672123E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022385066 -0.006663060 -0.014084467 2 6 -0.022347763 0.006686672 -0.014065299 3 6 -0.003315673 -0.000317785 -0.000743617 4 1 0.001481670 0.000725943 0.003281494 5 6 -0.003312297 0.000316802 -0.000741612 6 1 0.001481059 -0.000729272 0.003281458 7 1 -0.001791753 0.000442080 -0.001571977 8 1 -0.001793715 -0.000439974 -0.001573734 9 6 0.024692941 -0.001092928 0.013010378 10 1 0.000555192 0.001244524 0.000623470 11 1 0.000788196 0.001010608 0.000269751 12 6 0.024706300 0.001070704 0.013034058 13 1 0.000553029 -0.001241359 0.000625958 14 1 0.000786268 -0.001013513 0.000271573 15 1 -0.000049541 -0.000779269 -0.000808414 16 1 -0.000048846 0.000779826 -0.000809020 ------------------------------------------------------------------- Cartesian Forces: Max 0.024706300 RMS 0.008062169 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 = 0.000011341 at pt 19 Maximum DWI gradient std dev = 0.004252166 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74141 # 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 0.102466 1.333366 0.413835 2 6 0 0.100381 -1.333552 0.413740 3 6 0 1.226760 0.669865 -0.303897 4 1 0 1.949613 1.284916 -0.851433 5 6 0 1.225644 -0.671719 -0.304016 6 1 0 1.947478 -1.287859 -0.851675 7 1 0 0.131050 -2.443949 0.291490 8 1 0 0.134877 2.443730 0.291778 9 6 0 -1.227456 -0.763412 -0.132314 10 1 0 -1.379167 -1.146594 -1.173853 11 1 0 -2.072610 -1.150935 0.490650 12 6 0 -1.226117 0.765309 -0.132662 13 1 0 -1.376559 1.148263 -1.174470 14 1 0 -2.070927 1.154614 0.489647 15 1 0 0.166692 -1.113333 1.513675 16 1 0 0.168207 1.112843 1.513738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.666918 0.000000 3 C 1.489768 2.407782 0.000000 4 H 2.239465 3.446258 1.095719 0.000000 5 C 2.407738 1.489769 1.341585 2.156900 0.000000 6 H 3.446216 2.239449 2.156892 2.572776 1.095721 7 H 3.779403 1.117527 3.354237 4.303240 2.166463 8 H 1.117523 3.779408 2.166479 2.437837 3.354216 9 C 2.542331 1.544793 2.847262 3.847928 2.460811 10 H 3.296390 2.178179 3.293509 4.134848 2.786963 11 H 3.302817 2.182006 3.851293 4.890075 3.426312 12 C 1.544824 2.542315 2.460698 3.297254 2.847024 13 H 2.178185 3.295932 2.786401 3.344615 3.292641 14 H 2.182049 3.303227 3.426286 4.240309 3.851334 15 H 2.683302 1.123721 2.758099 3.811056 2.149512 16 H 1.123716 2.683178 2.149549 2.965982 2.758091 6 7 8 9 10 6 H 0.000000 7 H 2.437782 0.000000 8 H 4.303227 4.887680 0.000000 9 C 3.297383 2.202125 3.510209 0.000000 10 H 3.345194 2.472067 4.163032 1.120111 0.000000 11 H 4.240482 2.562745 4.223051 1.119170 1.803178 12 C 3.847621 3.510148 2.202170 1.528721 2.182401 13 H 4.133777 4.162440 2.472359 2.182388 2.294858 14 H 4.890031 4.223461 2.562527 2.185658 2.922554 15 H 2.965896 1.807081 3.761216 2.185263 3.100579 16 H 3.811083 3.761122 1.807085 2.859667 3.837000 11 12 13 14 15 11 H 0.000000 12 C 2.185648 0.000000 13 H 2.922913 1.120111 0.000000 14 H 2.305549 1.119166 1.803184 0.000000 15 H 2.462207 2.860007 3.836999 3.346514 0.000000 16 H 3.345543 2.185304 3.100648 2.462566 2.226177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428227 4.6391036 2.7499053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7889602595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000383 0.000000 0.000669 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639555541758E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009233243 -0.000772259 -0.008499243 2 6 -0.009218031 0.000780448 -0.008489804 3 6 -0.001740407 -0.000000854 0.000097844 4 1 0.001089813 0.000298621 0.002596061 5 6 -0.001735723 -0.000002338 0.000099640 6 1 0.001090098 -0.000300998 0.002596081 7 1 -0.001162435 0.000083555 -0.001406121 8 1 -0.001163305 -0.000082093 -0.001407423 9 6 0.010344523 0.001473130 0.006980951 10 1 0.000180492 0.000812072 0.000379739 11 1 0.000478937 0.000587177 0.000382274 12 6 0.010342837 -0.001478682 0.006993494 13 1 0.000178472 -0.000809307 0.000381360 14 1 0.000477768 -0.000588749 0.000383945 15 1 0.000034662 -0.000889843 -0.000544212 16 1 0.000035542 0.000890121 -0.000544588 ------------------------------------------------------------------- Cartesian Forces: Max 0.010344523 RMS 0.003724328 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 = 0.000009375 at pt 33 Maximum DWI gradient std dev = 0.010583688 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98949 # 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 0.094445 1.336343 0.402213 2 6 0 0.092369 -1.336522 0.402128 3 6 0 1.225611 0.669713 -0.302165 4 1 0 1.973083 1.289092 -0.810916 5 6 0 1.224504 -0.671575 -0.302279 6 1 0 1.970958 -1.292085 -0.811154 7 1 0 0.115350 -2.446021 0.262755 8 1 0 0.119176 2.445824 0.263023 9 6 0 -1.219393 -0.760960 -0.124025 10 1 0 -1.381916 -1.135819 -1.168272 11 1 0 -2.066836 -1.144061 0.499879 12 6 0 -1.218064 0.762858 -0.124359 13 1 0 -1.379349 1.137538 -1.168864 14 1 0 -2.065173 1.147719 0.498909 15 1 0 0.169046 -1.134700 1.505959 16 1 0 0.170587 1.134211 1.506020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.672866 0.000000 3 C 1.489993 2.409407 0.000000 4 H 2.236783 3.449987 1.095981 0.000000 5 C 2.409373 1.489992 1.341288 2.159467 0.000000 6 H 3.449955 2.236767 2.159459 2.581178 1.095983 7 H 3.784991 1.118455 3.355534 4.307553 2.167521 8 H 1.118452 3.784998 2.167535 2.434820 3.355517 9 C 2.530172 1.526049 2.838415 3.855702 2.452019 10 H 3.279885 2.163320 3.287747 4.154987 2.785479 11 H 3.291364 2.169968 3.843599 4.894830 3.420471 12 C 1.526054 2.530182 2.451905 3.306313 2.838203 13 H 2.163302 3.279473 2.784932 3.374893 3.286931 14 H 2.169995 3.291779 3.420449 4.247722 3.843659 15 H 2.707374 1.124746 2.764335 3.807523 2.144342 16 H 1.124742 2.707253 2.144380 2.939587 2.764335 6 7 8 9 10 6 H 0.000000 7 H 2.434775 0.000000 8 H 4.307542 4.891847 0.000000 9 C 3.306445 2.184163 3.496432 0.000000 10 H 3.375458 2.450770 4.138846 1.121331 0.000000 11 H 4.247881 2.552109 4.209754 1.119903 1.803305 12 C 3.855430 3.496392 2.184182 1.523819 2.172919 13 H 4.153984 4.138303 2.451018 2.172917 2.273359 14 H 4.894820 4.210157 2.551882 2.178634 2.908759 15 H 2.939501 1.807762 3.790453 2.173543 3.091439 16 H 3.807563 3.790359 1.807765 2.860203 3.836031 11 12 13 14 15 11 H 0.000000 12 C 2.178630 0.000000 13 H 2.909130 1.121334 0.000000 14 H 2.291781 1.119900 1.803309 0.000000 15 H 2.451826 2.860548 3.836049 3.348929 0.000000 16 H 3.347970 2.173566 3.091491 2.452158 2.268912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610916 4.6802586 2.7535244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9772291279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000545 0.000000 0.000814 Rot= 1.000000 0.000000 0.000451 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789310774650E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001008554 0.002914889 -0.004428430 2 6 -0.001010971 -0.002913813 -0.004426699 3 6 0.000622477 0.000261657 0.001176407 4 1 0.000406725 -0.000295004 0.001506793 5 6 0.000626442 -0.000267093 0.001178253 6 1 0.000407793 0.000294008 0.001507182 7 1 -0.000359379 -0.000063958 -0.001101614 8 1 -0.000359151 0.000064522 -0.001102134 9 6 0.000395795 0.000962488 0.002593804 10 1 -0.000306239 0.000265795 0.000222884 11 1 0.000139244 0.000136133 0.000389785 12 6 0.000387859 -0.000958903 0.002597990 13 1 -0.000307911 -0.000263963 0.000223505 14 1 0.000138654 -0.000136780 0.000390978 15 1 0.000112900 -0.000975132 -0.000364305 16 1 0.000114317 0.000975154 -0.000364399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428430 RMS 0.001356306 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 = 0.000002229 at pt 32 Maximum DWI gradient std dev = 0.033380313 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22812 # 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 0.092733 1.345096 0.390002 2 6 0 0.090647 -1.345272 0.389921 3 6 0 1.228125 0.669554 -0.296893 4 1 0 1.994738 1.286518 -0.779280 5 6 0 1.227030 -0.671431 -0.297001 6 1 0 1.992636 -1.289556 -0.779503 7 1 0 0.108638 -2.451991 0.225429 8 1 0 0.112482 2.451809 0.225686 9 6 0 -1.220751 -0.759782 -0.117700 10 1 0 -1.396782 -1.130917 -1.161584 11 1 0 -2.063289 -1.141677 0.514173 12 6 0 -1.219440 0.761692 -0.118023 13 1 0 -1.394266 1.132693 -1.162158 14 1 0 -2.061644 1.145315 0.513243 15 1 0 0.172115 -1.167629 1.497819 16 1 0 0.173709 1.167138 1.497881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.690369 0.000000 3 C 1.489059 2.413523 0.000000 4 H 2.233445 3.452378 1.095918 0.000000 5 C 2.413500 1.489057 1.340985 2.157668 0.000000 6 H 3.452356 2.233432 2.157661 2.576075 1.095920 7 H 3.800685 1.119021 3.357099 4.306189 2.166594 8 H 1.119019 3.800694 2.166606 2.431203 3.357088 9 C 2.532491 1.523234 2.841145 3.868384 2.455928 10 H 3.279743 2.159991 3.298412 4.182410 2.800539 11 H 3.293613 2.167102 3.843409 4.902727 3.421306 12 C 1.523236 2.532515 2.455821 3.323198 2.840966 13 H 2.159973 3.279364 2.800021 3.414031 3.297659 14 H 2.167128 3.294023 3.421294 4.259671 3.843493 15 H 2.747243 1.125003 2.776939 3.811819 2.140195 16 H 1.124998 2.747122 2.140233 2.918195 2.776945 6 7 8 9 10 6 H 0.000000 7 H 2.431171 0.000000 8 H 4.306181 4.903801 0.000000 9 C 3.323326 2.179125 3.494244 0.000000 10 H 3.414572 2.436254 4.127750 1.121793 0.000000 11 H 4.259812 2.552952 4.210742 1.120259 1.803471 12 C 3.868153 3.494211 2.179139 1.521475 2.168511 13 H 4.181486 4.127237 2.436487 2.168516 2.263612 14 H 4.902752 4.211125 2.552732 2.175910 2.903157 15 H 2.918108 1.809030 3.836953 2.171708 3.087913 16 H 3.811866 3.836856 1.809034 2.875351 3.849708 11 12 13 14 15 11 H 0.000000 12 C 2.175906 0.000000 13 H 2.903522 1.121795 0.000000 14 H 2.286992 1.120255 1.803475 0.000000 15 H 2.442389 2.875699 3.849742 3.362853 0.000000 16 H 3.361915 2.171726 3.087967 2.442702 2.334768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545649 4.6840577 2.7367027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9133304721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000276 0.000000 0.000302 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874226661566E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281961 0.002619175 -0.003403011 2 6 -0.000285492 -0.002618480 -0.003401874 3 6 0.001091760 0.000124318 0.001665341 4 1 0.000229316 -0.000238533 0.000741124 5 6 0.001094229 -0.000128598 0.001667489 6 1 0.000229951 0.000238030 0.000741678 7 1 -0.000097766 0.000061778 -0.000858794 8 1 -0.000097650 -0.000061585 -0.000859006 9 6 -0.000678385 0.000072274 0.001645746 10 1 -0.000405508 0.000084564 0.000220865 11 1 0.000111303 0.000046478 0.000344712 12 6 -0.000682542 -0.000069099 0.001649026 13 1 -0.000406677 -0.000083303 0.000221405 14 1 0.000111087 -0.000047062 0.000345619 15 1 0.000033414 -0.000864263 -0.000360137 16 1 0.000034920 0.000864304 -0.000360182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403011 RMS 0.001086423 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 = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031915970 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24685 NET REACTION COORDINATE UP TO THIS POINT = 4.47497 # 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 0.091702 1.354185 0.377430 2 6 0 0.089602 -1.354359 0.377353 3 6 0 1.231879 0.669333 -0.290144 4 1 0 2.011892 1.282736 -0.755671 5 6 0 1.230792 -0.671223 -0.290243 6 1 0 2.009810 -1.285812 -0.755874 7 1 0 0.105135 -2.457327 0.186473 8 1 0 0.108997 2.457155 0.186723 9 6 0 -1.223478 -0.759461 -0.111883 10 1 0 -1.415612 -1.128423 -1.153946 11 1 0 -2.059213 -1.139905 0.530453 12 6 0 -1.222180 0.761381 -0.112193 13 1 0 -1.413143 1.130255 -1.154504 14 1 0 -2.057581 1.143520 0.529566 15 1 0 0.173374 -1.203107 1.489123 16 1 0 0.175031 1.202616 1.489185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708545 0.000000 3 C 1.488181 2.417783 0.000000 4 H 2.230729 3.454448 1.096083 0.000000 5 C 2.417765 1.488178 1.340556 2.155156 0.000000 6 H 3.454432 2.230718 2.155150 2.568549 1.096085 7 H 3.816316 1.119471 3.357486 4.302491 2.164377 8 H 1.119469 3.816327 2.164388 2.426597 3.357479 9 C 2.537051 1.522312 2.846403 3.879775 2.462324 10 H 3.283359 2.159072 3.314707 4.209524 2.821075 11 H 3.297020 2.164910 3.844217 4.908890 3.423060 12 C 1.522312 2.537082 2.462224 3.338427 2.846248 13 H 2.159056 3.283007 2.820586 3.451548 3.314010 14 H 2.164935 3.297418 3.423058 4.269874 3.844317 15 H 2.789673 1.125134 2.791461 3.820820 2.137095 16 H 1.125130 2.789550 2.137132 2.901698 2.791463 6 7 8 9 10 6 H 0.000000 7 H 2.426572 0.000000 8 H 4.302486 4.914483 0.000000 9 C 3.338551 2.176460 3.494464 0.000000 10 H 3.452065 2.423919 4.120460 1.122026 0.000000 11 H 4.269997 2.557015 4.214039 1.120618 1.803206 12 C 3.879573 3.494431 2.176472 1.520843 2.166569 13 H 4.208669 4.119967 2.424142 2.166578 2.258679 14 H 4.908939 4.214399 2.556802 2.174517 2.899666 15 H 2.901611 1.809591 3.885603 2.170538 3.084845 16 H 3.820861 3.885502 1.809595 2.892922 3.866527 11 12 13 14 15 11 H 0.000000 12 C 2.174513 0.000000 13 H 2.900019 1.122028 0.000000 14 H 2.283426 1.120616 1.803210 0.000000 15 H 2.430533 2.893268 3.866572 3.377065 0.000000 16 H 3.376155 2.170553 3.084903 2.430827 2.405724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438287 4.6810031 2.7170268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073083219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000005 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941192463009E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179743 0.002029691 -0.002664927 2 6 -0.000182932 -0.002029136 -0.002663990 3 6 0.000851769 0.000065611 0.001505638 4 1 0.000185314 -0.000134546 0.000468864 5 6 0.000853210 -0.000068354 0.001507723 6 1 0.000185658 0.000134182 0.000469351 7 1 -0.000058030 0.000129201 -0.000675243 8 1 -0.000058116 -0.000129052 -0.000675394 9 6 -0.000581798 -0.000008345 0.001231187 10 1 -0.000337191 0.000057465 0.000214845 11 1 0.000119686 0.000045588 0.000269906 12 6 -0.000584335 0.000010317 0.001233951 13 1 -0.000338054 -0.000056537 0.000215400 14 1 0.000119666 -0.000046154 0.000270611 15 1 0.000001774 -0.000712552 -0.000353949 16 1 0.000003121 0.000712620 -0.000353972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664927 RMS 0.000859894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031320786 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.72435 # 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 0.090743 1.363159 0.364777 2 6 0 0.088628 -1.363330 0.364705 3 6 0 1.235646 0.669101 -0.283022 4 1 0 2.027359 1.279093 -0.733876 5 6 0 1.234565 -0.671001 -0.283111 6 1 0 2.025295 -1.282202 -0.734056 7 1 0 0.102025 -2.461745 0.146711 8 1 0 0.105900 2.461584 0.146954 9 6 0 -1.226147 -0.759203 -0.106157 10 1 0 -1.434849 -1.126321 -1.145873 11 1 0 -2.054615 -1.138018 0.547061 12 6 0 -1.224860 0.761130 -0.106453 13 1 0 -1.432425 1.128208 -1.146412 14 1 0 -2.052992 1.141609 0.546219 15 1 0 0.174091 -1.239878 1.479873 16 1 0 0.175818 1.239388 1.479935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726490 0.000000 3 C 1.487334 2.421977 0.000000 4 H 2.228135 3.456582 1.096435 0.000000 5 C 2.421961 1.487332 1.340102 2.152807 0.000000 6 H 3.456568 2.228125 2.152803 2.561296 1.096436 7 H 3.831132 1.119919 3.357374 4.298397 2.161980 8 H 1.119917 3.831146 2.161990 2.422013 3.357370 9 C 2.541731 1.521615 2.851623 3.890242 2.468642 10 H 3.287401 2.158472 3.331605 4.235876 2.842085 11 H 3.300254 2.162754 3.844545 4.913831 3.424323 12 C 1.521614 2.541765 2.468549 3.352442 2.851487 13 H 2.158457 3.287071 2.841623 3.487557 3.330957 14 H 2.162777 3.300636 3.424331 4.278645 3.844655 15 H 2.833053 1.125230 2.806937 3.831514 2.134558 16 H 1.125226 2.832928 2.134592 2.886302 2.806932 6 7 8 9 10 6 H 0.000000 7 H 2.421991 0.000000 8 H 4.298394 4.923331 0.000000 9 C 3.352560 2.174082 3.494550 0.000000 10 H 3.488050 2.411662 4.113195 1.122204 0.000000 11 H 4.278751 2.561958 4.217232 1.120961 1.802850 12 C 3.890064 3.494516 2.174093 1.520334 2.164939 13 H 4.235084 4.112720 2.411873 2.164949 2.254530 14 H 4.913897 4.217566 2.561749 2.173098 2.896339 15 H 2.886214 1.809827 3.934736 2.169609 3.081578 16 H 3.831546 3.934631 1.809832 2.911282 3.884031 11 12 13 14 15 11 H 0.000000 12 C 2.173094 0.000000 13 H 2.896680 1.122205 0.000000 14 H 2.279628 1.120958 1.802855 0.000000 15 H 2.418190 2.911620 3.884083 3.391620 0.000000 16 H 3.390744 2.169622 3.081641 2.418466 2.479267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322761 4.6779111 2.6978167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000046780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000067 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993666773263E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-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 -0.000123611 0.001564608 -0.002020272 2 6 -0.000126203 -0.001564161 -0.002019544 3 6 0.000597936 0.000068266 0.001198419 4 1 0.000119103 -0.000100119 0.000350953 5 6 0.000598747 -0.000070051 0.001200100 6 1 0.000119308 0.000099903 0.000351341 7 1 -0.000041245 0.000176403 -0.000509594 8 1 -0.000041468 -0.000176300 -0.000509722 9 6 -0.000404836 -0.000031981 0.000939265 10 1 -0.000249320 0.000047900 0.000190202 11 1 0.000109698 0.000039369 0.000194633 12 6 -0.000406446 0.000033188 0.000941474 13 1 -0.000249958 -0.000047247 0.000190722 14 1 0.000109783 -0.000039868 0.000195144 15 1 -0.000006304 -0.000570958 -0.000346548 16 1 -0.000005185 0.000571047 -0.000346572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020272 RMS 0.000659310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041481756 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97383 # 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 0.089817 1.372090 0.352152 2 6 0 0.087686 -1.372258 0.352084 3 6 0 1.239137 0.668871 -0.275795 4 1 0 2.041796 1.275542 -0.712482 5 6 0 1.238061 -0.670781 -0.275873 6 1 0 2.039748 -1.278681 -0.712640 7 1 0 0.099045 -2.465315 0.106509 8 1 0 0.102931 2.465164 0.106744 9 6 0 -1.228558 -0.758969 -0.100436 10 1 0 -1.453569 -1.124224 -1.137595 11 1 0 -2.049731 -1.136157 0.563385 12 6 0 -1.227280 0.760902 -0.100719 13 1 0 -1.451187 1.126163 -1.138116 14 1 0 -2.048114 1.139723 0.562588 15 1 0 0.174722 -1.277683 1.470024 16 1 0 0.176522 1.277195 1.470087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744349 0.000000 3 C 1.486530 2.426165 0.000000 4 H 2.225531 3.458712 1.096817 0.000000 5 C 2.426150 1.486527 1.339652 2.150532 0.000000 6 H 3.458700 2.225521 2.150528 2.554224 1.096818 7 H 3.845270 1.120362 3.356946 4.294070 2.159612 8 H 1.120360 3.845286 2.159622 2.417753 3.356943 9 C 2.546441 1.520984 2.856395 3.899878 2.474422 10 H 3.291348 2.157807 3.347918 4.261124 2.862351 11 H 3.303572 2.160773 3.844346 4.917796 3.424982 12 C 1.520982 2.546475 2.474335 3.365408 2.856274 13 H 2.157794 3.291038 2.861915 3.521989 3.347316 14 H 2.160793 3.303937 3.424997 4.286212 3.844462 15 H 2.877177 1.125304 2.823107 3.842949 2.132411 16 H 1.125301 2.877051 2.132443 2.871037 2.823093 6 7 8 9 10 6 H 0.000000 7 H 2.417733 0.000000 8 H 4.294069 4.930480 0.000000 9 C 3.365519 2.171859 3.494398 0.000000 10 H 3.522458 2.399360 4.105457 1.122382 0.000000 11 H 4.286303 2.567612 4.220425 1.121273 1.802466 12 C 3.899721 3.494361 2.171868 1.519872 2.163336 13 H 4.260391 4.105000 2.399559 2.163346 2.250388 14 H 4.917876 4.220734 2.567408 2.171705 2.893020 15 H 2.870949 1.809798 3.984042 2.169009 3.078077 16 H 3.842970 3.983934 1.809803 2.930317 3.901797 11 12 13 14 15 11 H 0.000000 12 C 2.171703 0.000000 13 H 2.893346 1.122383 0.000000 14 H 2.275881 1.121271 1.802471 0.000000 15 H 2.406286 2.930644 3.901852 3.407094 0.000000 16 H 3.406256 2.169020 3.078144 2.406545 2.554879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198033 4.6759090 2.6794042 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5956614205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103345170107E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077499 0.001182183 -0.001469581 2 6 -0.000079453 -0.001181848 -0.001469054 3 6 0.000391319 0.000078909 0.000909734 4 1 0.000059998 -0.000081363 0.000266451 5 6 0.000391746 -0.000080078 0.000910918 6 1 0.000060121 0.000081269 0.000266733 7 1 -0.000028278 0.000210039 -0.000363544 8 1 -0.000028591 -0.000209991 -0.000363654 9 6 -0.000254951 -0.000048669 0.000699174 10 1 -0.000173051 0.000040259 0.000161618 11 1 0.000094510 0.000031662 0.000132234 12 6 -0.000255970 0.000049424 0.000700805 13 1 -0.000173506 -0.000039827 0.000162075 14 1 0.000094642 -0.000032074 0.000132570 15 1 -0.000010955 -0.000441343 -0.000338220 16 1 -0.000010082 0.000441450 -0.000338260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469581 RMS 0.000489951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057137165 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22330 # 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 0.088921 1.380990 0.339553 2 6 0 0.086774 -1.381154 0.339490 3 6 0 1.242324 0.668646 -0.268492 4 1 0 2.055350 1.272051 -0.691273 5 6 0 1.241252 -0.670565 -0.268561 6 1 0 2.053316 -1.275219 -0.691411 7 1 0 0.096187 -2.468026 0.065973 8 1 0 0.100081 2.467885 0.066200 9 6 0 -1.230698 -0.758763 -0.094701 10 1 0 -1.471684 -1.122080 -1.129155 11 1 0 -2.044606 -1.134351 0.579379 12 6 0 -1.229429 0.760700 -0.094971 13 1 0 -1.469342 1.124067 -1.129658 14 1 0 -2.042994 1.137890 0.578625 15 1 0 0.175314 -1.316358 1.459493 16 1 0 0.177188 1.315874 1.459556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.762144 0.000000 3 C 1.485762 2.430353 0.000000 4 H 2.222907 3.460818 1.097203 0.000000 5 C 2.430338 1.485760 1.339211 2.148300 0.000000 6 H 3.460806 2.222896 2.148297 2.547270 1.097204 7 H 3.858733 1.120800 3.356219 4.289512 2.157303 8 H 1.120798 3.858751 2.157313 2.413889 3.356218 9 C 2.551179 1.520403 2.860688 3.908736 2.479626 10 H 3.295141 2.157042 3.363522 4.285274 2.881755 11 H 3.307021 2.158990 3.843642 4.920870 3.425049 12 C 1.520400 2.551212 2.479545 3.377400 2.860580 13 H 2.157029 3.294848 2.881345 3.554931 3.362962 14 H 2.159008 3.307367 3.425071 4.292676 3.843762 15 H 2.921885 1.125364 2.839838 3.854891 2.130597 16 H 1.125361 2.921760 2.130626 2.855780 2.839816 6 7 8 9 10 6 H 0.000000 7 H 2.413871 0.000000 8 H 4.289513 4.935912 0.000000 9 C 3.377505 2.169797 3.494012 0.000000 10 H 3.555376 2.387074 4.097215 1.122573 0.000000 11 H 4.292751 2.573960 4.223640 1.121560 1.802076 12 C 3.908595 3.493971 2.169805 1.519463 2.161732 13 H 4.284595 4.096773 2.387260 2.161743 2.246148 14 H 4.920959 4.223925 2.573759 2.170365 2.889701 15 H 2.855691 1.809558 4.033289 2.168710 3.074321 16 H 3.854903 4.033179 1.809563 2.949911 3.919671 11 12 13 14 15 11 H 0.000000 12 C 2.170363 0.000000 13 H 2.890014 1.122573 0.000000 14 H 2.272242 1.121558 1.802081 0.000000 15 H 2.394947 2.950225 3.919728 3.423471 0.000000 16 H 3.422672 2.168719 3.074391 2.395188 2.632232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064462 4.6750980 2.6617865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947033742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106240908442E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040055 0.000855078 -0.001005115 2 6 -0.000041418 -0.000854860 -0.001004778 3 6 0.000234952 0.000089158 0.000658823 4 1 0.000013423 -0.000066779 0.000197181 5 6 0.000235125 -0.000089887 0.000659550 6 1 0.000013495 0.000066775 0.000197369 7 1 -0.000017631 0.000235235 -0.000235403 8 1 -0.000018005 -0.000235241 -0.000235488 9 6 -0.000143332 -0.000061379 0.000495624 10 1 -0.000111409 0.000033222 0.000135706 11 1 0.000079902 0.000025113 0.000081697 12 6 -0.000143925 0.000061851 0.000496700 13 1 -0.000111710 -0.000032964 0.000136086 14 1 0.000080048 -0.000025435 0.000081880 15 1 -0.000015049 -0.000322362 -0.000329886 16 1 -0.000014411 0.000322473 -0.000329945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005115 RMS 0.000349066 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 = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081912691 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.47278 # 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 0.088050 1.389789 0.326950 2 6 0 0.085887 -1.389950 0.326890 3 6 0 1.245259 0.668427 -0.261112 4 1 0 2.068155 1.268636 -0.670121 5 6 0 1.244190 -0.670353 -0.261173 6 1 0 2.066132 -1.271830 -0.670242 7 1 0 0.093456 -2.469805 0.025218 8 1 0 0.097357 2.469674 0.025437 9 6 0 -1.232614 -0.758582 -0.088945 10 1 0 -1.489330 -1.119913 -1.120523 11 1 0 -2.039229 -1.132591 0.595147 12 6 0 -1.231352 0.760522 -0.089202 13 1 0 -1.487024 1.121946 -1.121009 14 1 0 -2.037621 1.136106 0.594431 15 1 0 0.175848 -1.355608 1.448181 16 1 0 0.177796 1.355128 1.448245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.779739 0.000000 3 C 1.485029 2.434503 0.000000 4 H 2.220280 3.462874 1.097587 0.000000 5 C 2.434489 1.485027 1.338781 2.146121 0.000000 6 H 3.462862 2.220269 2.146117 2.540467 1.097588 7 H 3.871374 1.121228 3.355166 4.284726 2.155049 8 H 1.121226 3.871395 2.155059 2.410465 3.355167 9 C 2.555899 1.519865 2.864585 3.916945 2.484353 10 H 3.298774 2.156208 3.378568 4.308565 2.900469 11 H 3.310535 2.157386 3.842486 4.923149 3.424586 12 C 1.519862 2.555931 2.484278 3.388568 2.864488 13 H 2.156196 3.298497 2.900081 3.586658 3.378044 14 H 2.157401 3.310864 3.424613 4.298145 3.842609 15 H 2.966829 1.125417 2.856929 3.867129 2.129042 16 H 1.125414 2.966704 2.129069 2.840495 2.856901 6 7 8 9 10 6 H 0.000000 7 H 2.410448 0.000000 8 H 4.284729 4.939481 0.000000 9 C 3.388666 2.167898 3.493356 0.000000 10 H 3.587080 2.374899 4.088513 1.122773 0.000000 11 H 4.298207 2.580951 4.226804 1.121825 1.801687 12 C 3.916819 3.493312 2.167904 1.519105 2.160142 13 H 4.307931 4.088084 2.375073 2.160154 2.241861 14 H 4.923246 4.227066 2.580753 2.169074 2.886402 15 H 2.840407 1.809156 4.082051 2.168631 3.070278 16 H 3.867132 4.081940 1.809161 2.969845 3.937475 11 12 13 14 15 11 H 0.000000 12 C 2.169073 0.000000 13 H 2.886703 1.122773 0.000000 14 H 2.268697 1.121823 1.801692 0.000000 15 H 2.384107 2.970146 3.937531 3.440490 0.000000 16 H 3.439726 2.168639 3.070352 2.384332 2.710737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925524 4.6752147 2.6449257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3973316600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108214867638E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009971 0.000574155 -0.000614438 2 6 -0.000010829 -0.000574053 -0.000614281 3 6 0.000119905 0.000098125 0.000441708 4 1 -0.000022821 -0.000054860 0.000139645 5 6 0.000119915 -0.000098524 0.000442082 6 1 -0.000022779 0.000054925 0.000139756 7 1 -0.000008929 0.000252479 -0.000123611 8 1 -0.000009342 -0.000252515 -0.000123664 9 6 -0.000064217 -0.000070890 0.000321933 10 1 -0.000061876 0.000026926 0.000113569 11 1 0.000067006 0.000019913 0.000040209 12 6 -0.000064483 0.000071175 0.000322491 13 1 -0.000062046 -0.000026806 0.000113855 14 1 0.000067136 -0.000020148 0.000040264 15 1 -0.000018545 -0.000213745 -0.000319727 16 1 -0.000018123 0.000213845 -0.000319789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614438 RMS 0.000233982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124502696 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.72226 # 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 0.087197 1.398397 0.314299 2 6 0 0.085018 -1.398555 0.314241 3 6 0 1.248014 0.668215 -0.253651 4 1 0 2.080352 1.265329 -0.648871 5 6 0 1.246948 -0.670147 -0.253706 6 1 0 2.078339 -1.268547 -0.648980 7 1 0 0.090856 -2.470572 -0.015647 8 1 0 0.094761 2.470450 -0.015432 9 6 0 -1.234370 -0.758422 -0.083156 10 1 0 -1.506690 -1.117766 -1.111646 11 1 0 -2.033573 -1.130868 0.610823 12 6 0 -1.233113 0.760366 -0.083406 13 1 0 -1.504409 1.119837 -1.112122 14 1 0 -2.031971 1.134364 0.610132 15 1 0 0.176300 -1.395105 1.436000 16 1 0 0.178319 1.394627 1.436066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.796953 0.000000 3 C 1.484327 2.438565 0.000000 4 H 2.217672 3.464855 1.097967 0.000000 5 C 2.438550 1.484325 1.338363 2.144012 0.000000 6 H 3.464844 2.217662 2.144009 2.533878 1.097969 7 H 3.883014 1.121642 3.353751 4.279723 2.152847 8 H 1.121641 3.883038 2.152857 2.407516 3.353754 9 C 2.560542 1.519369 2.868203 3.924664 2.488738 10 H 3.302251 2.155350 3.393269 4.331301 2.918723 11 H 3.314026 2.155933 3.840940 4.924730 3.423666 12 C 1.519365 2.560573 2.488667 3.399087 2.868113 13 H 2.155338 3.301983 2.918350 3.617497 3.392770 14 H 2.155946 3.314344 3.423699 4.302725 3.841066 15 H 3.011612 1.125472 2.874157 3.879435 2.127665 16 H 1.125469 3.011488 2.127690 2.825139 2.874124 6 7 8 9 10 6 H 0.000000 7 H 2.407501 0.000000 8 H 4.279728 4.941024 0.000000 9 C 3.399180 2.166158 3.492391 0.000000 10 H 3.617904 2.362933 4.079414 1.122977 0.000000 11 H 4.302776 2.588527 4.229833 1.122073 1.801298 12 C 3.924548 3.492341 2.166162 1.518789 2.158587 13 H 4.330700 4.078991 2.363097 2.158599 2.237604 14 H 4.924835 4.230078 2.588329 2.167823 2.883146 15 H 2.825051 1.808648 4.129870 2.168684 3.065921 16 H 3.879432 4.129756 1.808653 2.989874 3.955023 11 12 13 14 15 11 H 0.000000 12 C 2.167823 0.000000 13 H 2.883440 1.122977 0.000000 14 H 2.265233 1.122072 1.801304 0.000000 15 H 2.373663 2.990167 3.955079 3.457852 0.000000 16 H 3.457111 2.168692 3.065999 2.373876 2.789733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785551 4.6758937 2.6287796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3036956087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109402554667E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014505 0.000337053 -0.000283164 2 6 0.000014052 -0.000337077 -0.000283166 3 6 0.000034010 0.000105989 0.000252584 4 1 -0.000051847 -0.000045424 0.000091088 5 6 0.000033903 -0.000106137 0.000252695 6 1 -0.000051818 0.000045538 0.000091140 7 1 -0.000001875 0.000262300 -0.000026431 8 1 -0.000002306 -0.000262313 -0.000026464 9 6 -0.000007710 -0.000078076 0.000172353 10 1 -0.000021198 0.000021563 0.000094803 11 1 0.000055788 0.000015863 0.000005159 12 6 -0.000007718 0.000078193 0.000172433 13 1 -0.000021266 -0.000021541 0.000094949 14 1 0.000055857 -0.000016008 0.000005132 15 1 -0.000021307 -0.000116196 -0.000306550 16 1 -0.000021071 0.000116274 -0.000306560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337077 RMS 0.000145763 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 = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210148045 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.97176 # 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 0.086354 1.406743 0.301566 2 6 0 0.084163 -1.406902 0.301502 3 6 0 1.250646 0.668010 -0.246099 4 1 0 2.092044 1.262159 -0.627398 5 6 0 1.249581 -0.669945 -0.246155 6 1 0 2.090038 -1.265392 -0.627509 7 1 0 0.088389 -2.470270 -0.056558 8 1 0 0.092297 2.470159 -0.056321 9 6 0 -1.236016 -0.758280 -0.077321 10 1 0 -1.523927 -1.115678 -1.102458 11 1 0 -2.027603 -1.129165 0.626532 12 6 0 -1.234758 0.760227 -0.077585 13 1 0 -1.521623 1.117762 -1.102967 14 1 0 -2.026024 1.132668 0.625805 15 1 0 0.176660 -1.434595 1.422888 16 1 0 0.178734 1.434096 1.422966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813646 0.000000 3 C 1.483657 2.442500 0.000000 4 H 2.215100 3.466745 1.098341 0.000000 5 C 2.442484 1.483655 1.337956 2.141988 0.000000 6 H 3.466733 2.215089 2.141985 2.527552 1.098342 7 H 3.893518 1.122041 3.351950 4.274519 2.150694 8 H 1.122039 3.893546 2.150704 2.405074 3.351954 9 C 2.565062 1.518911 2.871633 3.932014 2.492890 10 H 3.305586 2.154500 3.407807 4.353738 2.936713 11 H 3.317416 2.154609 3.839041 4.925673 3.422339 12 C 1.518906 2.565094 2.492817 3.409082 2.871542 13 H 2.154487 3.305301 2.936320 3.647684 3.407286 14 H 2.154621 3.317752 3.422381 4.306480 3.839182 15 H 3.055932 1.125535 2.891351 3.891638 2.126394 16 H 1.125531 3.055796 2.126419 2.809682 2.891309 6 7 8 9 10 6 H 0.000000 7 H 2.405060 0.000000 8 H 4.274525 4.940430 0.000000 9 C 3.409179 2.164576 3.491085 0.000000 10 H 3.648114 2.351253 4.069989 1.123180 0.000000 11 H 4.306523 2.596651 4.232659 1.122308 1.800910 12 C 3.931898 3.491027 2.164578 1.518508 2.157082 13 H 4.353111 4.069531 2.351421 2.157095 2.233441 14 H 4.925795 4.232909 2.596433 2.166606 2.879940 15 H 2.809585 1.808085 4.176396 2.168797 3.061221 16 H 3.891628 4.176269 1.808090 3.009799 3.972174 11 12 13 14 15 11 H 0.000000 12 C 2.166607 0.000000 13 H 2.880255 1.123179 0.000000 14 H 2.261834 1.122306 1.800915 0.000000 15 H 2.363524 3.010110 3.972233 3.475341 0.000000 16 H 3.474556 2.168804 3.061310 2.363744 2.868692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768492 4.6647867 2.6133168 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2138999677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916817403E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034856 0.000140940 0.000001447 2 6 0.000034574 -0.000141185 0.000001373 3 6 -0.000032277 0.000112912 0.000086393 4 1 -0.000075610 -0.000038114 0.000049170 5 6 -0.000032501 -0.000112884 0.000086368 6 1 -0.000075559 0.000038238 0.000049163 7 1 0.000003785 0.000266127 0.000058197 8 1 0.000003371 -0.000265830 0.000058103 9 6 0.000033929 -0.000083729 0.000042245 10 1 0.000013143 0.000017175 0.000078746 11 1 0.000045957 0.000012741 -0.000025298 12 6 0.000034153 0.000083430 0.000041856 13 1 0.000013080 -0.000017148 0.000078446 14 1 0.000045720 -0.000012721 -0.000025209 15 1 -0.000023362 -0.000030009 -0.000290676 16 1 -0.000023258 0.000030057 -0.000290324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290676 RMS 0.000098188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 153 Maximum DWI gradient std dev = 0.447452163 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24955 NET REACTION COORDINATE UP TO THIS POINT = 6.22131 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000842 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 0.374835 1.418501 0.520519 2 6 0 0.372557 -1.419090 0.520301 3 6 0 1.227444 0.702779 -0.280597 4 1 0 1.811547 1.218620 -1.059927 5 6 0 1.226279 -0.704614 -0.280725 6 1 0 1.809499 -1.221175 -1.060253 7 1 0 0.247764 -2.501050 0.376450 8 1 0 0.251696 2.500670 0.376865 9 6 0 -1.498499 -0.683423 -0.254173 10 1 0 -1.316929 -1.243977 -1.182804 11 1 0 -2.017026 -1.242816 0.538930 12 6 0 -1.497270 0.685697 -0.254666 13 1 0 -1.314265 1.245214 -1.183646 14 1 0 -2.015046 1.246630 0.537829 15 1 0 0.048130 -1.043361 1.502929 16 1 0 0.049625 1.043034 1.502984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837592 0.000000 3 C 1.371491 2.423757 0.000000 4 H 2.145205 3.394897 1.102099 0.000000 5 C 2.423751 1.371482 1.407393 2.156042 0.000000 6 H 3.394849 2.145257 2.155981 2.439796 1.102110 7 H 3.924256 1.098592 3.414089 4.283052 2.148617 8 H 1.098585 3.924245 2.148663 2.478136 3.414100 9 C 2.920208 2.154499 3.058271 3.901719 2.724990 10 H 3.584991 2.405326 3.328313 3.983320 2.751830 11 H 3.578260 2.396148 3.870859 4.824207 3.388292 12 C 2.154691 2.920095 2.724891 3.446842 3.058000 13 H 2.405673 3.584316 2.751367 3.128372 3.327380 14 H 2.396115 3.578689 3.388116 4.146856 3.870861 15 H 2.670698 1.100900 2.760570 3.846351 2.164302 16 H 1.100897 2.670582 2.164299 3.115078 2.760508 6 7 8 9 10 6 H 0.000000 7 H 2.478147 0.000000 8 H 4.283012 5.001722 0.000000 9 C 3.446998 2.598247 3.687796 0.000000 10 H 3.128913 2.541608 4.349199 1.099793 0.000000 11 H 4.147306 2.595925 4.380302 1.100364 1.858629 12 C 3.901263 3.687656 2.598431 1.369121 2.148861 13 H 3.981985 4.348371 2.542360 2.148838 2.489193 14 H 4.824010 4.380805 2.595504 2.149230 3.106616 15 H 3.115115 1.853015 3.724193 2.368338 3.019403 16 H 3.846295 3.724093 1.853019 2.909458 3.783034 11 12 13 14 15 11 H 0.000000 12 C 2.149209 0.000000 13 H 3.106676 1.099797 0.000000 14 H 2.489447 1.100357 1.858647 0.000000 15 H 2.287782 2.909818 3.783039 3.229887 0.000000 16 H 3.228863 2.368525 3.019777 2.288196 2.086395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3625171 3.8229193 2.4375915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0965344899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.001254 0.000001 -0.003348 Rot= 0.999997 0.000003 0.002377 -0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110703832598 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.63D-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 0.010424615 0.003603720 0.003668396 2 6 0.010431737 -0.003642422 0.003682399 3 6 -0.000518967 0.002666259 0.000870951 4 1 -0.000327858 -0.000169385 -0.000314329 5 6 -0.000502852 -0.002646042 0.000848089 6 1 -0.000333266 0.000163412 -0.000305072 7 1 0.000344994 -0.000177774 0.000219781 8 1 0.000349897 0.000177578 0.000218506 9 6 -0.010522924 0.002891452 -0.004197167 10 1 0.000556384 -0.000021601 0.000429141 11 1 0.000647731 -0.000030018 0.000053464 12 6 -0.010515463 -0.002871320 -0.004199780 13 1 0.000549649 0.000022278 0.000435020 14 1 0.000656266 0.000030443 0.000059333 15 1 -0.000618134 0.000087512 -0.000734089 16 1 -0.000621810 -0.000084090 -0.000734641 ------------------------------------------------------------------- Cartesian Forces: Max 0.010522924 RMS 0.003429695 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 = 0.000017359 at pt 1 Maximum DWI gradient std dev = 0.031153152 at pt 20 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 0.391223 1.423958 0.525573 2 6 0 0.388963 -1.424588 0.525369 3 6 0 1.226411 0.707113 -0.279013 4 1 0 1.806397 1.216018 -1.066114 5 6 0 1.225249 -0.708939 -0.279150 6 1 0 1.804340 -1.218633 -1.066398 7 1 0 0.254955 -2.504996 0.380620 8 1 0 0.258941 2.504602 0.381018 9 6 0 -1.514626 -0.678092 -0.260584 10 1 0 -1.306757 -1.246531 -1.178555 11 1 0 -2.007959 -1.245532 0.542394 12 6 0 -1.513391 0.680398 -0.261066 13 1 0 -1.304176 1.247799 -1.179368 14 1 0 -2.005866 1.249333 0.541381 15 1 0 0.035861 -1.040478 1.494366 16 1 0 0.037309 1.040198 1.494409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.848547 0.000000 3 C 1.363365 2.427447 0.000000 4 H 2.139959 3.393337 1.102223 0.000000 5 C 2.427433 1.363370 1.416053 2.159284 0.000000 6 H 3.393312 2.139961 2.159277 2.434653 1.102223 7 H 3.933988 1.098268 3.420013 4.283218 2.145364 8 H 1.098265 3.933990 2.145369 2.479770 3.420003 9 C 2.944303 2.190578 3.071224 3.907138 2.740112 10 H 3.594260 2.410504 3.323077 3.970960 2.740254 11 H 3.589225 2.403661 3.866352 4.816206 3.378831 12 C 2.190716 2.944215 2.739991 3.457742 3.070950 13 H 2.410857 3.593675 2.739863 3.112796 3.322229 14 H 2.403493 3.589613 3.378559 4.137451 3.866291 15 H 2.671758 1.100534 2.759775 3.844819 2.161000 16 H 1.100532 2.671679 2.161004 3.117189 2.759746 6 7 8 9 10 6 H 0.000000 7 H 2.479755 0.000000 8 H 4.283195 5.009600 0.000000 9 C 3.457898 2.623002 3.699559 0.000000 10 H 3.113243 2.540414 4.353698 1.099547 0.000000 11 H 4.137941 2.594841 4.385019 1.100063 1.858319 12 C 3.906689 3.699398 2.623196 1.358491 2.144188 13 H 3.969751 4.352921 2.541200 2.144180 2.494332 14 H 4.815961 4.385447 2.594373 2.144629 3.110671 15 H 3.117173 1.852901 3.722487 2.369637 2.998264 16 H 3.844796 3.722405 1.852901 2.905344 3.765685 11 12 13 14 15 11 H 0.000000 12 C 2.144610 0.000000 13 H 3.110703 1.099542 0.000000 14 H 2.494867 1.100064 1.858318 0.000000 15 H 2.263956 2.905708 3.765735 3.212486 0.000000 16 H 3.211544 2.369772 2.998627 2.264192 2.080677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3436314 3.7828881 2.4180969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9501114798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000367 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108373696593 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.43D-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 0.016272816 0.005882540 0.005803610 2 6 0.016278762 -0.005912723 0.005807903 3 6 -0.000566706 0.003603837 0.001176394 4 1 -0.000428781 -0.000255085 -0.000492960 5 6 -0.000570042 -0.003605469 0.001176799 6 1 -0.000428153 0.000255279 -0.000493211 7 1 0.000743336 -0.000371601 0.000421656 8 1 0.000744520 0.000370613 0.000421216 9 6 -0.016615055 0.004002117 -0.006613918 10 1 0.000731308 -0.000094576 0.000482611 11 1 0.000735091 -0.000119929 0.000125955 12 6 -0.016613194 -0.003970220 -0.006606020 13 1 0.000728144 0.000095167 0.000482034 14 1 0.000739485 0.000117724 0.000127856 15 1 -0.000875514 0.000108122 -0.000909734 16 1 -0.000876017 -0.000105797 -0.000910192 ------------------------------------------------------------------- Cartesian Forces: Max 0.016615055 RMS 0.005354192 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 = 0.000017156 at pt 19 Maximum DWI gradient std dev = 0.020559499 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.49877 # 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 0.407527 1.429882 0.531162 2 6 0 0.405270 -1.430541 0.530961 3 6 0 1.225865 0.710701 -0.277822 4 1 0 1.801919 1.213265 -1.072051 5 6 0 1.224700 -0.712528 -0.277959 6 1 0 1.799866 -1.215873 -1.072337 7 1 0 0.265140 -2.509881 0.386074 8 1 0 0.269138 2.509471 0.386468 9 6 0 -1.531232 -0.673958 -0.267157 10 1 0 -1.298660 -1.248719 -1.174951 11 1 0 -2.001327 -1.247901 0.544750 12 6 0 -1.529996 0.676295 -0.267634 13 1 0 -1.296109 1.249983 -1.175765 14 1 0 -1.999196 1.251691 0.543763 15 1 0 0.025509 -1.038812 1.486373 16 1 0 0.026953 1.038557 1.486413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860424 0.000000 3 C 1.356965 2.431548 0.000000 4 H 2.135777 3.392637 1.102364 0.000000 5 C 2.431537 1.356967 1.423230 2.161583 0.000000 6 H 3.392615 2.135777 2.161578 2.429139 1.102364 7 H 3.945004 1.098000 3.425770 4.283647 2.142935 8 H 1.097998 3.945010 2.142938 2.481299 3.425762 9 C 2.970226 2.226983 3.085284 3.913995 2.756224 10 H 3.605107 2.417969 3.319245 3.960497 2.731198 11 H 3.601844 2.413557 3.863614 4.809996 3.372051 12 C 2.227097 2.970146 2.756094 3.469449 3.085010 13 H 2.418333 3.604555 2.730838 3.099981 3.318432 14 H 2.413343 3.602220 3.371748 4.130472 3.863533 15 H 2.674475 1.100219 2.759354 3.843568 2.158098 16 H 1.100217 2.674408 2.158102 3.118776 2.759331 6 7 8 9 10 6 H 0.000000 7 H 2.481290 0.000000 8 H 4.283623 5.019353 0.000000 9 C 3.469611 2.650335 3.715209 0.000000 10 H 3.100398 2.544169 4.361194 1.099332 0.000000 11 H 4.130988 2.598970 4.392938 1.099815 1.857717 12 C 3.913544 3.715046 2.650522 1.350253 2.140659 13 H 3.959319 4.360438 2.544971 2.140654 2.498704 14 H 4.809732 4.393348 2.598478 2.141192 3.113965 15 H 3.118764 1.852600 3.722829 2.373063 2.979954 16 H 3.843550 3.722753 1.852599 2.904420 3.751232 11 12 13 14 15 11 H 0.000000 12 C 2.141180 0.000000 13 H 3.113989 1.099328 0.000000 14 H 2.499593 1.099815 1.857716 0.000000 15 H 2.244646 2.904776 3.751298 3.199116 0.000000 16 H 3.198209 2.373185 2.980334 2.244838 2.077369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3219122 3.7393114 2.3966975 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7683392385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000411 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000039 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) = 0.105387658914 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-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 0.018315113 0.007104578 0.006973416 2 6 0.018316951 -0.007137981 0.006977305 3 6 -0.000157834 0.003357512 0.000964805 4 1 -0.000406021 -0.000283375 -0.000531747 5 6 -0.000159889 -0.003359297 0.000964519 6 1 -0.000405674 0.000283976 -0.000531838 7 1 0.001161187 -0.000528766 0.000613692 8 1 0.001162157 0.000526792 0.000613354 9 6 -0.019251321 0.003411964 -0.007620397 10 1 0.000607380 -0.000102471 0.000421159 11 1 0.000526929 -0.000134114 0.000059640 12 6 -0.019248371 -0.003376434 -0.007615096 13 1 0.000604493 0.000102597 0.000420739 14 1 0.000530349 0.000133044 0.000061703 15 1 -0.000797714 0.000019278 -0.000885615 16 1 -0.000797734 -0.000017302 -0.000885638 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251321 RMS 0.006096437 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 = 0.000012540 at pt 45 Maximum DWI gradient std dev = 0.012451940 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.74812 # 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 0.423633 1.436173 0.537158 2 6 0 0.421377 -1.436861 0.536961 3 6 0 1.225791 0.713566 -0.276991 4 1 0 1.798241 1.210495 -1.077566 5 6 0 1.224624 -0.715395 -0.277128 6 1 0 1.796191 -1.213098 -1.077854 7 1 0 0.278938 -2.515812 0.393073 8 1 0 0.282945 2.515378 0.393465 9 6 0 -1.548199 -0.670959 -0.273833 10 1 0 -1.293177 -1.250526 -1.172249 11 1 0 -1.997832 -1.249916 0.545736 12 6 0 -1.546961 0.673327 -0.274306 13 1 0 -1.290653 1.251789 -1.173065 14 1 0 -1.995668 1.253701 0.544769 15 1 0 0.017531 -1.038542 1.479348 16 1 0 0.018976 1.038306 1.479387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873034 0.000000 3 C 1.352204 2.435967 0.000000 4 H 2.132560 3.392779 1.102524 0.000000 5 C 2.435959 1.352205 1.428962 2.163052 0.000000 6 H 3.392759 2.132559 2.163048 2.423594 1.102524 7 H 3.957256 1.097783 3.431384 4.284440 2.141259 8 H 1.097782 3.957265 2.141260 2.482493 3.431377 9 C 2.997637 2.263454 3.100313 3.922310 2.773182 10 H 3.617715 2.428130 3.317280 3.952525 2.725240 11 H 3.616439 2.426437 3.863144 4.806131 3.368537 12 C 2.263547 2.997566 2.773045 3.481975 3.100039 13 H 2.428505 3.617191 2.724908 3.090646 3.316495 14 H 2.426184 3.616806 3.368209 4.126449 3.863048 15 H 2.678965 1.099929 2.759438 3.842773 2.155622 16 H 1.099928 2.678908 2.155626 3.119847 2.759420 6 7 8 9 10 6 H 0.000000 7 H 2.482488 0.000000 8 H 4.284417 5.031191 0.000000 9 C 3.482142 2.680798 3.735119 0.000000 10 H 3.091037 2.553964 4.372374 1.099130 0.000000 11 H 4.126985 2.609498 4.404834 1.099570 1.856882 12 C 3.921856 3.734958 2.680975 1.344286 2.138205 13 H 3.951372 4.371638 2.554777 2.138202 2.502316 14 H 4.805850 4.405232 2.608985 2.138843 3.116536 15 H 3.119837 1.852202 3.725578 2.379132 2.965444 16 H 3.842759 3.725508 1.852201 2.907130 3.740545 11 12 13 14 15 11 H 0.000000 12 C 2.138835 0.000000 13 H 3.116553 1.099127 0.000000 14 H 2.503618 1.099571 1.856880 0.000000 15 H 2.231142 2.907478 3.740622 3.190734 0.000000 16 H 3.189855 2.379245 2.965840 2.231300 2.076848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2977266 3.6925334 2.3735759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5505958194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102234422724 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.23D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.37D-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 0.018079486 0.007357184 0.007234883 2 6 0.018078812 -0.007389673 0.007237791 3 6 0.000277618 0.002661696 0.000658440 4 1 -0.000319834 -0.000277012 -0.000486183 5 6 0.000276529 -0.002663893 0.000658451 6 1 -0.000319492 0.000277582 -0.000486319 7 1 0.001519561 -0.000626650 0.000760985 8 1 0.001520375 0.000624012 0.000760731 9 6 -0.019521237 0.002391672 -0.007678285 10 1 0.000343633 -0.000083988 0.000299550 11 1 0.000191089 -0.000120236 -0.000050215 12 6 -0.019517996 -0.002356266 -0.007674292 13 1 0.000341274 0.000084266 0.000299020 14 1 0.000193991 0.000119850 -0.000048652 15 1 -0.000572068 -0.000107850 -0.000742998 16 1 -0.000571739 0.000109305 -0.000742908 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521237 RMS 0.006095148 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= -0.0027868141 Current lowest Hessian eigenvalue = 0.0001581475 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007660 at pt 34 Maximum DWI gradient std dev = 0.009336385 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99746 # 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 0.439474 1.442626 0.543366 2 6 0 0.437217 -1.443342 0.543171 3 6 0 1.226098 0.715806 -0.276422 4 1 0 1.795462 1.207766 -1.082495 5 6 0 1.224931 -0.717637 -0.276558 6 1 0 1.793416 -1.210364 -1.082784 7 1 0 0.296562 -2.522673 0.401619 8 1 0 0.300577 2.522208 0.402008 9 6 0 -1.565358 -0.668860 -0.280532 10 1 0 -1.290574 -1.251970 -1.170567 11 1 0 -1.997728 -1.251592 0.545313 12 6 0 -1.564118 0.671260 -0.281002 13 1 0 -1.288072 1.253234 -1.171387 14 1 0 -1.995537 1.255378 0.544362 15 1 0 0.011987 -1.039722 1.473507 16 1 0 0.013437 1.039501 1.473546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.885969 0.000000 3 C 1.348739 2.440489 0.000000 4 H 2.130091 3.393522 1.102703 0.000000 5 C 2.440482 1.348739 1.433443 2.163842 0.000000 6 H 3.393505 2.130090 2.163839 2.418130 1.102703 7 H 3.970404 1.097623 3.436789 4.285495 2.140082 8 H 1.097622 3.970414 2.140081 2.483181 3.436783 9 C 3.025977 2.299699 3.116015 3.931919 2.790719 10 H 3.632008 2.441062 3.317420 3.947363 2.722596 11 H 3.633011 2.442485 3.865095 4.804841 3.368400 12 C 2.299776 3.025912 2.790575 3.495284 3.115742 13 H 2.441447 3.631508 2.722286 3.085150 3.316660 14 H 2.442200 3.633371 3.368049 4.125603 3.864985 15 H 2.685136 1.099661 2.760107 3.842542 2.153532 16 H 1.099660 2.685088 2.153535 3.120461 2.760093 6 7 8 9 10 6 H 0.000000 7 H 2.483179 0.000000 8 H 4.285472 5.044882 0.000000 9 C 3.495455 2.714534 3.759055 0.000000 10 H 3.085520 2.570107 4.387388 1.098948 0.000000 11 H 4.126158 2.626797 4.420895 1.099336 1.855886 12 C 3.931462 3.758897 2.714700 1.340121 2.136578 13 H 3.946230 4.386671 2.570928 2.136576 2.505206 14 H 4.804545 4.421285 2.626263 2.137335 3.118454 15 H 3.120453 1.851774 3.730783 2.387930 2.955138 16 H 3.842530 3.730719 1.851774 2.913397 3.733981 11 12 13 14 15 11 H 0.000000 12 C 2.137329 0.000000 13 H 3.118465 1.098945 0.000000 14 H 2.506972 1.099338 1.855884 0.000000 15 H 2.223823 2.913737 3.734068 3.187624 0.000000 16 H 3.186771 2.388037 2.955550 2.223951 2.079223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720889 3.6433701 2.3492081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3027458698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991892210741E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-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 0.016682430 0.006946590 0.006856879 2 6 0.016680207 -0.006976224 0.006858978 3 6 0.000586454 0.001937030 0.000422272 4 1 -0.000213138 -0.000250947 -0.000398212 5 6 0.000586224 -0.001939394 0.000422554 6 1 -0.000212792 0.000251349 -0.000398298 7 1 0.001768065 -0.000657363 0.000846950 8 1 0.001768749 0.000654275 0.000846773 9 6 -0.018419071 0.001515278 -0.007182305 10 1 0.000063381 -0.000059289 0.000168777 11 1 -0.000138942 -0.000097046 -0.000152885 12 6 -0.018416105 -0.001482275 -0.007179322 13 1 0.000061508 0.000059807 0.000168245 14 1 -0.000136527 0.000097289 -0.000151705 15 1 -0.000330489 -0.000223250 -0.000564423 16 1 -0.000329954 0.000224171 -0.000564277 ------------------------------------------------------------------- Cartesian Forces: Max 0.018419071 RMS 0.005686837 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 = 0.000004244 at pt 34 Maximum DWI gradient std dev = 0.007201595 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.24682 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455015 1.449054 0.549607 2 6 0 0.452756 -1.449798 0.549414 3 6 0 1.226702 0.717534 -0.276020 4 1 0 1.793660 1.205126 -1.086696 5 6 0 1.225535 -0.719367 -0.276156 6 1 0 1.791618 -1.207720 -1.086986 7 1 0 0.317891 -2.530240 0.411558 8 1 0 0.321913 2.529739 0.411945 9 6 0 -1.582572 -0.667409 -0.287181 10 1 0 -1.290830 -1.253090 -1.169904 11 1 0 -2.000941 -1.252958 0.543583 12 6 0 -1.581329 0.669839 -0.287648 13 1 0 -1.288347 1.254358 -1.170728 14 1 0 -1.998724 1.256751 0.542646 15 1 0 0.008643 -1.042272 1.468868 16 1 0 0.010099 1.042060 1.468908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.898854 0.000000 3 C 1.346210 2.444926 0.000000 4 H 2.128135 3.394628 1.102898 0.000000 5 C 2.444921 1.346210 1.436902 2.164120 0.000000 6 H 3.394612 2.128135 2.164116 2.412846 1.102898 7 H 3.984049 1.097518 3.441909 4.286679 2.139165 8 H 1.097518 3.984060 2.139164 2.483257 3.441904 9 C 3.054733 2.335504 3.132126 3.942658 2.808609 10 H 3.647777 2.456590 3.319692 3.945101 2.723185 11 H 3.651387 2.461586 3.869401 4.806140 3.371474 12 C 2.335567 3.054674 2.808460 3.509353 3.131854 13 H 2.456984 3.647299 2.722894 3.083545 3.318953 14 H 2.461273 3.651740 3.371103 4.127905 3.869279 15 H 2.692767 1.099413 2.761380 3.842914 2.151790 16 H 1.099413 2.692726 2.151792 3.120704 2.761369 6 7 8 9 10 6 H 0.000000 7 H 2.483257 0.000000 8 H 4.286656 5.059980 0.000000 9 C 3.509527 2.751388 3.786502 0.000000 10 H 3.083897 2.592318 4.406016 1.098788 0.000000 11 H 4.128475 2.650634 4.440920 1.099122 1.854804 12 C 3.942200 3.786348 2.751543 1.337249 2.135514 13 H 3.943986 4.405316 2.593142 2.135513 2.507450 14 H 4.805831 4.441305 2.650082 2.136396 3.119814 15 H 3.120699 1.851374 3.738246 2.399207 2.948930 16 H 3.842904 3.738188 1.851374 2.922795 3.731415 11 12 13 14 15 11 H 0.000000 12 C 2.136391 0.000000 13 H 3.119822 1.098786 0.000000 14 H 2.509710 1.099123 1.854802 0.000000 15 H 2.222379 2.923129 3.731509 3.189501 0.000000 16 H 3.188670 2.399309 2.949357 2.222482 2.084332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2460104 3.5926576 2.3240645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0323187992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963872036083E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.21D-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=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014810732 0.006177630 0.006125757 2 6 0.014807702 -0.006203662 0.006127193 3 6 0.000761209 0.001344393 0.000282531 4 1 -0.000109276 -0.000216168 -0.000297973 5 6 0.000761550 -0.001346754 0.000283067 6 1 -0.000108914 0.000216373 -0.000297981 7 1 0.001886978 -0.000627438 0.000869948 8 1 0.001887523 0.000624146 0.000869832 9 6 -0.016652566 0.000921975 -0.006414827 10 1 -0.000164685 -0.000037776 0.000058529 11 1 -0.000393094 -0.000073672 -0.000223264 12 6 -0.016650278 -0.000892409 -0.006412573 13 1 -0.000166149 0.000038500 0.000058044 14 1 -0.000391134 0.000074371 -0.000222380 15 1 -0.000140125 -0.000303099 -0.000403034 16 1 -0.000139472 0.000303591 -0.000402867 ------------------------------------------------------------------- Cartesian Forces: Max 0.016652566 RMS 0.005091833 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 = 0.000002103 at pt 34 Maximum DWI gradient std dev = 0.005664510 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49620 # 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 0.470250 1.455321 0.555751 2 6 0 0.467987 -1.456091 0.555558 3 6 0 1.227545 0.718862 -0.275708 4 1 0 1.792893 1.202608 -1.090082 5 6 0 1.226378 -0.720697 -0.275844 6 1 0 1.790856 -1.205202 -1.090371 7 1 0 0.342502 -2.538224 0.422623 8 1 0 0.346531 2.537680 0.423009 9 6 0 -1.599759 -0.666390 -0.293722 10 1 0 -1.293690 -1.253939 -1.170162 11 1 0 -2.007138 -1.254046 0.540756 12 6 0 -1.598514 0.668850 -0.294187 13 1 0 -1.291224 1.255216 -1.170990 14 1 0 -2.004898 1.257851 0.539829 15 1 0 0.007058 -1.046003 1.465273 16 1 0 0.008523 1.045796 1.465314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.911413 0.000000 3 C 1.344318 2.449154 0.000000 4 H 2.126502 3.395908 1.103102 0.000000 5 C 2.449150 1.344318 1.439559 2.164030 0.000000 6 H 3.395894 2.126502 2.164027 2.407811 1.103102 7 H 3.997805 1.097465 3.446676 4.287859 2.138340 8 H 1.097465 3.997816 2.138339 2.482705 3.446672 9 C 3.083537 2.370755 3.148475 3.954419 2.826716 10 H 3.664744 2.474365 3.323946 3.945634 2.726701 11 H 3.671286 2.483402 3.875842 4.809887 3.377414 12 C 2.370806 3.083484 2.826563 3.524201 3.148205 13 H 2.474766 3.664284 2.726427 3.085626 3.323227 14 H 2.483064 3.671633 3.377025 4.133144 3.875709 15 H 2.701555 1.099186 2.763214 3.843865 2.150361 16 H 1.099185 2.701519 2.150363 3.120676 2.763205 6 7 8 9 10 6 H 0.000000 7 H 2.482706 0.000000 8 H 4.287838 5.075906 0.000000 9 C 3.524378 2.790931 3.816780 0.000000 10 H 3.085962 2.619824 4.427741 1.098654 0.000000 11 H 4.133729 2.680276 4.464393 1.098931 1.853712 12 C 3.953961 3.816633 2.791075 1.335240 2.134799 13 H 3.944536 4.427059 2.620647 2.134798 2.509156 14 H 4.809566 4.464774 2.679707 2.135801 3.120733 15 H 3.120672 1.851045 3.747578 2.412474 2.946302 16 H 3.843856 3.747526 1.851045 2.934682 3.732328 11 12 13 14 15 11 H 0.000000 12 C 2.135798 0.000000 13 H 3.120737 1.098652 0.000000 14 H 2.511898 1.098933 1.853710 0.000000 15 H 2.225982 2.935010 3.732429 3.195646 0.000000 16 H 3.194834 2.412572 2.946744 2.226062 2.091800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203160 3.5410814 2.2985212 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7466199036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938833397715E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012843203 0.005281058 0.005265416 2 6 0.012839892 -0.005303423 0.005266335 3 6 0.000850343 0.000907964 0.000212936 4 1 -0.000019435 -0.000180050 -0.000204035 5 6 0.000851015 -0.000910230 0.000213668 6 1 -0.000019058 0.000180075 -0.000203967 7 1 0.001882916 -0.000552750 0.000839561 8 1 0.001883315 0.000549479 0.000839490 9 6 -0.014669696 0.000562109 -0.005557006 10 1 -0.000317728 -0.000022008 -0.000019766 11 1 -0.000552661 -0.000053238 -0.000257172 12 6 -0.014668181 -0.000536258 -0.005555303 13 1 -0.000318874 0.000022862 -0.000020183 14 1 -0.000551108 0.000054210 -0.000256505 15 1 -0.000017326 -0.000343047 -0.000281822 16 1 -0.000016616 0.000343247 -0.000281647 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669696 RMS 0.004443585 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004649309 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74561 # 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 0.485200 1.461339 0.561719 2 6 0 0.482932 -1.462135 0.561528 3 6 0 1.228616 0.719881 -0.275433 4 1 0 1.793201 1.200230 -1.092624 5 6 0 1.227450 -0.721719 -0.275568 6 1 0 1.791169 -1.202824 -1.092912 7 1 0 0.369754 -2.546318 0.434485 8 1 0 0.373788 2.545727 0.434871 9 6 0 -1.616906 -0.665647 -0.300120 10 1 0 -1.298773 -1.254574 -1.171184 11 1 0 -2.015873 -1.254889 0.537084 12 6 0 -1.615660 0.668138 -0.300583 13 1 0 -1.296322 1.255862 -1.172017 14 1 0 -2.013613 1.258710 0.536167 15 1 0 0.006734 -1.050668 1.462461 16 1 0 0.008209 1.050464 1.462504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.923475 0.000000 3 C 1.342852 2.453108 0.000000 4 H 2.125064 3.397236 1.103310 0.000000 5 C 2.453105 1.342852 1.441600 2.163688 0.000000 6 H 3.397223 2.125064 2.163685 2.403055 1.103310 7 H 4.011337 1.097452 3.451041 4.288926 2.137517 8 H 1.097452 4.011348 2.137516 2.481599 3.451038 9 C 3.112183 2.405442 3.165010 3.967164 2.845014 10 H 3.682620 2.493961 3.329945 3.948738 2.732739 11 H 3.692406 2.507504 3.884148 4.815870 3.385826 12 C 2.405482 3.112136 2.844858 3.539884 3.164743 13 H 2.494370 3.682177 2.732480 3.091043 3.329245 14 H 2.507145 3.692747 3.385422 4.141040 3.884006 15 H 2.711170 1.098977 2.765522 3.845317 2.149209 16 H 1.098977 2.711139 2.149210 3.120465 2.765515 6 7 8 9 10 6 H 0.000000 7 H 2.481600 0.000000 8 H 4.288907 5.092046 0.000000 9 C 3.540064 2.832557 3.849156 0.000000 10 H 3.091366 2.651557 4.451871 1.098543 0.000000 11 H 4.141638 2.714688 4.490613 1.098768 1.852677 12 C 3.966707 3.849015 2.832691 1.333786 2.134288 13 H 3.947657 4.451205 2.652378 2.134286 2.510437 14 H 4.815539 4.490993 2.714104 2.135393 3.121320 15 H 3.120463 1.850807 3.758288 2.427166 2.946525 16 H 3.845310 3.758242 1.850807 2.948369 3.736002 11 12 13 14 15 11 H 0.000000 12 C 2.135390 0.000000 13 H 3.121321 1.098541 0.000000 14 H 2.513600 1.098769 1.852676 0.000000 15 H 2.233600 2.948691 3.736108 3.205160 0.000000 16 H 3.204366 2.427262 2.946979 2.233658 2.101133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955873 3.4890895 2.2728205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4515279101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916894580966E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-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=6.37D-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 0.010969038 0.004394988 0.004411920 2 6 0.010965782 -0.004413949 0.004412455 3 6 0.000904110 0.000604296 0.000185115 4 1 0.000051949 -0.000146881 -0.000125667 5 6 0.000904954 -0.000606455 0.000185972 6 1 0.000052337 0.000146764 -0.000125540 7 1 0.001779405 -0.000452841 0.000770709 8 1 0.001779662 0.000449771 0.000770665 9 6 -0.012723625 0.000352344 -0.004713502 10 1 -0.000401086 -0.000011424 -0.000066782 11 1 -0.000629466 -0.000036465 -0.000261646 12 6 -0.012722763 -0.000330062 -0.004712236 13 1 -0.000401988 0.000012331 -0.000067130 14 1 -0.000628263 0.000037558 -0.000261140 15 1 0.000049620 -0.000349386 -0.000201685 16 1 0.000050337 0.000349411 -0.000201508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723625 RMS 0.003815418 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004178879 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99504 # 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 0.499897 1.467058 0.567471 2 6 0 0.497625 -1.467880 0.567280 3 6 0 1.229949 0.720666 -0.275153 4 1 0 1.794605 1.197990 -1.094347 5 6 0 1.228784 -0.722507 -0.275287 6 1 0 1.792580 -1.200587 -1.094632 7 1 0 0.398885 -2.554236 0.446799 8 1 0 0.402925 2.553595 0.447185 9 6 0 -1.634053 -0.665082 -0.306355 10 1 0 -1.305683 -1.255046 -1.172792 11 1 0 -2.026718 -1.255517 0.532805 12 6 0 -1.632807 0.667602 -0.306817 13 1 0 -1.303246 1.256348 -1.173629 14 1 0 -2.024440 1.259357 0.531897 15 1 0 0.007252 -1.056009 1.460159 16 1 0 0.008739 1.055806 1.460204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.934939 0.000000 3 C 1.341675 2.456771 0.000000 4 H 2.123748 3.398532 1.103518 0.000000 5 C 2.456769 1.341675 1.443174 2.163174 0.000000 6 H 3.398521 2.123748 2.163172 2.398578 1.103518 7 H 4.024372 1.097468 3.454978 4.289798 2.136673 8 H 1.097468 4.024382 2.136673 2.480072 3.454975 9 C 3.140595 2.439626 3.181789 3.980912 2.863582 10 H 3.701146 2.514969 3.337457 3.954152 2.740918 11 H 3.714485 2.533495 3.894095 4.823881 3.396381 12 C 2.439659 3.140552 2.863422 3.556496 3.181525 13 H 2.515383 3.700718 2.740673 3.099414 3.336774 14 H 2.533117 3.714820 3.395963 4.151329 3.893944 15 H 2.721297 1.098789 2.768189 3.847160 2.148286 16 H 1.098789 2.721271 2.148287 3.120138 2.768183 6 7 8 9 10 6 H 0.000000 7 H 2.480074 0.000000 8 H 4.289781 5.107833 0.000000 9 C 3.556678 2.875584 3.882909 0.000000 10 H 3.099727 2.686358 4.477656 1.098453 0.000000 11 H 4.151940 2.752747 4.518830 1.098630 1.851744 12 C 3.980459 3.882776 2.875707 1.332685 2.133893 13 H 3.953088 4.477007 2.687174 2.133891 2.511395 14 H 4.823542 4.519208 2.752149 2.135072 3.121666 15 H 3.120137 1.850665 3.769869 2.442801 2.948872 16 H 3.847153 3.769829 1.850665 2.963267 3.741712 11 12 13 14 15 11 H 0.000000 12 C 2.135068 0.000000 13 H 3.121665 1.098451 0.000000 14 H 2.514875 1.098632 1.851742 0.000000 15 H 2.244287 2.963584 3.741823 3.217198 0.000000 16 H 3.216421 2.442895 2.949339 2.244327 2.111816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722035 3.4368880 2.2470777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1511084241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000542 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897948157092E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.72D-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=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009268208 0.003584105 0.003629807 2 6 0.009265222 -0.003600046 0.003630074 3 6 0.000956937 0.000400158 0.000181811 4 1 0.000104114 -0.000118509 -0.000065758 5 6 0.000957860 -0.000402248 0.000182717 6 1 0.000104505 0.000118294 -0.000065592 7 1 0.001607129 -0.000345967 0.000678593 8 1 0.001607255 0.000343217 0.000678560 9 6 -0.010938533 0.000229031 -0.003937037 10 1 -0.000432061 -0.000004607 -0.000089065 11 1 -0.000646840 -0.000023381 -0.000247113 12 6 -0.010938130 -0.000209976 -0.003936125 13 1 -0.000432772 0.000005509 -0.000089350 14 1 -0.000645930 0.000024492 -0.000246728 15 1 0.000081174 -0.000331964 -0.000152488 16 1 0.000081863 0.000331892 -0.000152307 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938533 RMS 0.003242043 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262545 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24449 # 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 0.514375 1.472444 0.572980 2 6 0 0.512099 -1.473291 0.572789 3 6 0 1.231628 0.721277 -0.274831 4 1 0 1.797107 1.195877 -1.095315 5 6 0 1.230464 -0.723121 -0.274963 6 1 0 1.795090 -1.198479 -1.095596 7 1 0 0.429094 -2.561739 0.459224 8 1 0 0.433138 2.561045 0.459609 9 6 0 -1.651283 -0.664630 -0.312417 10 1 0 -1.314085 -1.255395 -1.174818 11 1 0 -2.039338 -1.255958 0.528111 12 6 0 -1.650037 0.667181 -0.312878 13 1 0 -1.311661 1.256713 -1.175660 14 1 0 -2.037044 1.259821 0.527210 15 1 0 0.008349 -1.061782 1.458148 16 1 0 0.009849 1.061579 1.458196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.945736 0.000000 3 C 1.340704 2.460144 0.000000 4 H 2.122522 3.399747 1.103724 0.000000 5 C 2.460142 1.340704 1.444398 2.162549 0.000000 6 H 3.399737 2.122522 2.162547 2.394358 1.103724 7 H 4.036688 1.097500 3.458480 4.290423 2.135823 8 H 1.097499 4.036696 2.135822 2.478282 3.458479 9 C 3.168768 2.473407 3.198957 3.995724 2.882584 10 H 3.720103 2.537037 3.346320 3.961638 2.750961 11 H 3.737331 2.561066 3.905559 4.833768 3.408878 12 C 2.473433 3.168731 2.882423 3.574147 3.198697 13 H 2.537457 3.719690 2.750728 3.110401 3.345654 14 H 2.560672 3.737661 3.408447 4.163819 3.905400 15 H 2.731646 1.098619 2.771088 3.849267 2.147541 16 H 1.098619 2.731624 2.147541 3.119735 2.771083 6 7 8 9 10 6 H 0.000000 7 H 2.478283 0.000000 8 H 4.290408 5.122786 0.000000 9 C 3.574333 2.919318 3.917374 0.000000 10 H 3.110705 2.723105 4.504371 1.098381 0.000000 11 H 4.164441 2.793379 4.548334 1.098518 1.850934 12 C 3.995276 3.917250 2.919430 1.331812 2.133566 13 H 3.960591 4.503737 2.723915 2.133563 2.512109 14 H 4.833424 4.548712 2.792768 2.134783 3.121839 15 H 3.119734 1.850607 3.781852 2.459067 2.952766 16 H 3.849260 3.781818 1.850607 2.978964 3.748857 11 12 13 14 15 11 H 0.000000 12 C 2.134779 0.000000 13 H 3.121836 1.098380 0.000000 14 H 2.515780 1.098519 1.850933 0.000000 15 H 2.257365 2.979277 3.748972 3.231118 0.000000 16 H 3.230356 2.459160 2.953246 2.257389 2.123362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504213 3.3844883 2.2213128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8477776929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000522 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881770271211E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=9.63D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.67D-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 0.007763170 0.002869080 0.002940334 2 6 0.007760575 -0.002882395 0.002940419 3 6 0.001025933 0.000265310 0.000194011 4 1 0.000138597 -0.000095092 -0.000023333 5 6 0.001026888 -0.000267394 0.000194902 6 1 0.000138983 0.000094819 -0.000023146 7 1 0.001396358 -0.000246060 0.000575875 8 1 0.001396374 0.000243694 0.000575840 9 6 -0.009362135 0.000153608 -0.003248650 10 1 -0.000429171 -0.000000292 -0.000094440 11 1 -0.000627503 -0.000013784 -0.000222752 12 6 -0.009362008 -0.000137373 -0.003248024 13 1 -0.000429726 0.000001151 -0.000094671 14 1 -0.000626833 0.000014855 -0.000222463 15 1 0.000094930 -0.000299930 -0.000122043 16 1 0.000095566 0.000299804 -0.000121859 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362135 RMS 0.002736075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004766434 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49394 # 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 0.528647 1.477460 0.578218 2 6 0 0.526366 -1.478331 0.578027 3 6 0 1.233781 0.721756 -0.274425 4 1 0 1.800698 1.193884 -1.095612 5 6 0 1.232620 -0.723605 -0.274555 6 1 0 1.798690 -1.196493 -1.095889 7 1 0 0.459587 -2.568636 0.471425 8 1 0 0.463633 2.567890 0.471810 9 6 0 -1.668701 -0.664256 -0.318296 10 1 0 -1.323739 -1.255650 -1.177116 11 1 0 -2.053518 -1.256242 0.523139 12 6 0 -1.667454 0.666837 -0.318756 13 1 0 -1.321327 1.256986 -1.177962 14 1 0 -2.051210 1.260130 0.522244 15 1 0 0.009918 -1.067764 1.456291 16 1 0 0.011431 1.067559 1.456342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.955792 0.000000 3 C 1.339890 2.463228 0.000000 4 H 2.121376 3.400842 1.103924 0.000000 5 C 2.463227 1.339889 1.445361 2.161853 0.000000 6 H 3.400833 2.121376 2.161851 2.390377 1.103924 7 H 4.048095 1.097537 3.461553 4.290774 2.134996 8 H 1.097537 4.048102 2.134996 2.476378 3.461552 9 C 3.196721 2.506877 3.216731 4.011687 2.902257 10 H 3.739307 2.559883 3.356470 3.971016 2.762726 11 H 3.760816 2.590007 3.918535 4.845457 3.423261 12 C 2.506897 3.196688 2.902094 3.592961 3.216475 13 H 2.560308 3.738907 2.762504 3.123748 3.355820 14 H 2.589599 3.761140 3.422820 4.178402 3.918371 15 H 2.741944 1.098468 2.774095 3.851513 2.146922 16 H 1.098468 2.741925 2.146922 3.119279 2.774090 6 7 8 9 10 6 H 0.000000 7 H 2.476378 0.000000 8 H 4.290762 5.136528 0.000000 9 C 3.593150 2.963094 3.951947 0.000000 10 H 3.124046 2.760773 4.531348 1.098325 0.000000 11 H 4.179034 2.835621 4.578501 1.098428 1.850255 12 C 4.011246 3.951832 2.963196 1.331094 2.133279 13 H 3.969988 4.530730 2.761575 2.133276 2.512638 14 H 4.845109 4.578879 2.834999 2.134498 3.121888 15 H 3.119279 1.850617 3.793816 2.475831 2.957833 16 H 3.851507 3.793787 1.850617 2.995224 3.757004 11 12 13 14 15 11 H 0.000000 12 C 2.134494 0.000000 13 H 3.121885 1.098324 0.000000 14 H 2.516373 1.098429 1.850254 0.000000 15 H 2.272457 2.995531 3.757122 3.246502 0.000000 16 H 3.245756 2.475925 2.958324 2.272468 2.135323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304502 3.3317775 2.1954881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5427510235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000482 0.000000 0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868078932259E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=6.35D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.14D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.11D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006450496 0.002250598 0.002344475 2 6 0.006448352 -0.002261650 0.002344445 3 6 0.001114159 0.000176145 0.000215700 4 1 0.000158620 -0.000075873 0.000004648 5 6 0.001115123 -0.000178285 0.000216528 6 1 0.000158991 0.000075573 0.000004840 7 1 0.001172612 -0.000161846 0.000472055 8 1 0.001172545 0.000159880 0.000472013 9 6 -0.008001429 0.000104997 -0.002652145 10 1 -0.000407187 0.000002392 -0.000089555 11 1 -0.000588511 -0.000007248 -0.000194878 12 6 -0.008001438 -0.000091174 -0.002651747 13 1 -0.000407609 -0.000001600 -0.000089739 14 1 -0.000588031 0.000008249 -0.000194666 15 1 0.000101369 -0.000260099 -0.000101081 16 1 0.000101936 0.000259940 -0.000100893 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001438 RMS 0.002299171 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005450485 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74339 # 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 0.542695 1.482057 0.583143 2 6 0 0.540410 -1.482952 0.582951 3 6 0 1.236577 0.722135 -0.273890 4 1 0 1.805378 1.192012 -1.095321 5 6 0 1.235418 -0.723989 -0.274018 6 1 0 1.803380 -1.194629 -1.095593 7 1 0 0.489597 -2.574789 0.483076 8 1 0 0.493645 2.573992 0.483460 9 6 0 -1.686416 -0.663937 -0.323974 10 1 0 -1.334486 -1.255833 -1.179560 11 1 0 -2.069137 -1.256398 0.517989 12 6 0 -1.685170 0.666549 -0.324433 13 1 0 -1.332085 1.257189 -1.180410 14 1 0 -2.066817 1.260313 0.517100 15 1 0 0.011965 -1.073734 1.454518 16 1 0 0.013493 1.073526 1.454572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.965009 0.000000 3 C 1.339200 2.466015 0.000000 4 H 2.120315 3.401790 1.104114 0.000000 5 C 2.466014 1.339200 1.446125 2.161123 0.000000 6 H 3.401783 2.120315 2.161122 2.386641 1.104114 7 H 4.058427 1.097573 3.464200 4.290851 2.134221 8 H 1.097573 4.058433 2.134222 2.474483 3.464200 9 C 3.224452 2.540089 3.235366 4.028914 2.922878 10 H 3.758586 2.583267 3.367931 3.982184 2.776197 11 H 3.784844 2.620168 3.933117 4.858945 3.439595 12 C 2.540104 3.224423 2.922712 3.613074 3.235115 13 H 2.583696 3.758198 2.775984 3.139293 3.367296 14 H 2.619749 3.785164 3.439144 4.195052 3.932947 15 H 2.751915 1.098336 2.777087 3.853779 2.146391 16 H 1.098336 2.751898 2.146390 3.118789 2.777082 6 7 8 9 10 6 H 0.000000 7 H 2.474483 0.000000 8 H 4.290841 5.148783 0.000000 9 C 3.613268 3.006280 3.986076 0.000000 10 H 3.139586 2.798443 4.557989 1.098282 0.000000 11 H 4.195694 2.878627 4.608788 1.098356 1.849699 12 C 4.028480 3.985970 3.006371 1.330487 2.133020 13 H 3.981174 4.557386 2.799237 2.133017 2.513024 14 H 4.858595 4.609167 2.877994 2.134209 3.121851 15 H 3.118790 1.850675 3.805374 2.493084 2.963859 16 H 3.853773 3.805350 1.850676 3.011926 3.765849 11 12 13 14 15 11 H 0.000000 12 C 2.134205 0.000000 13 H 3.121847 1.098281 0.000000 14 H 2.516712 1.098357 1.849698 0.000000 15 H 2.289418 3.012228 3.765969 3.263106 0.000000 16 H 3.262374 2.493180 2.964363 2.289418 2.147261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125026 3.2785957 2.1695442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2365893981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000424 0.000000 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856566200657E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.18D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005318020 0.001723547 0.001836160 2 6 0.005316342 -0.001732666 0.001836066 3 6 0.001214906 0.000116102 0.000241138 4 1 0.000168450 -0.000059863 0.000022095 5 6 0.001215855 -0.000118338 0.000241873 6 1 0.000168797 0.000059559 0.000022280 7 1 0.000955255 -0.000097349 0.000374051 8 1 0.000955135 0.000095768 0.000374004 9 6 -0.006844128 0.000072132 -0.002143134 10 1 -0.000376115 0.000003982 -0.000079142 11 1 -0.000540837 -0.000003137 -0.000167145 12 6 -0.006844182 -0.000060345 -0.002142915 13 1 -0.000376428 -0.000003268 -0.000079288 14 1 -0.000540504 0.000004058 -0.000166995 15 1 0.000104475 -0.000217077 -0.000084617 16 1 0.000104959 0.000216896 -0.000084432 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844182 RMS 0.001928365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006078665 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.99283 # 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 0.556466 1.486172 0.587694 2 6 0 0.554177 -1.487091 0.587502 3 6 0 1.240204 0.722436 -0.273179 4 1 0 1.811181 1.190279 -1.094501 5 6 0 1.239047 -0.724297 -0.273305 6 1 0 1.809194 -1.192907 -1.094766 7 1 0 0.518411 -2.580107 0.493872 8 1 0 0.522459 2.579261 0.494256 9 6 0 -1.704525 -0.663660 -0.329419 10 1 0 -1.346227 -1.255959 -1.182038 11 1 0 -2.086127 -1.256454 0.512745 12 6 0 -1.703278 0.666303 -0.329878 13 1 0 -1.343835 1.257337 -1.182892 14 1 0 -2.083797 1.260398 0.511861 15 1 0 0.014530 -1.079468 1.452786 16 1 0 0.016073 1.079257 1.452844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.973264 0.000000 3 C 1.338616 2.468484 0.000000 4 H 2.119349 3.402573 1.104292 0.000000 5 C 2.468483 1.338615 1.446733 2.160394 0.000000 6 H 3.402568 2.119349 2.160393 2.383187 1.104293 7 H 4.067540 1.097602 3.466431 4.290687 2.133520 8 H 1.097602 4.067544 2.133521 2.472695 3.466431 9 C 3.251915 2.573037 3.255127 4.047546 2.944731 10 H 3.777761 2.606958 3.380784 3.995119 2.791434 11 H 3.809320 2.651412 3.949451 4.874295 3.458013 12 C 2.573047 3.251891 2.944564 3.634642 3.254881 13 H 2.607391 3.777384 2.791228 3.156967 3.380163 14 H 2.650984 3.809636 3.457553 4.213807 3.949278 15 H 2.761266 1.098222 2.779944 3.855953 2.145921 16 H 1.098221 2.761252 2.145920 3.118286 2.779939 6 7 8 9 10 6 H 0.000000 7 H 2.472694 0.000000 8 H 4.290679 5.159370 0.000000 9 C 3.634842 3.048282 4.019258 0.000000 10 H 3.157258 2.835299 4.583761 1.098251 0.000000 11 H 4.214458 2.921649 4.638726 1.098301 1.849254 12 C 4.047120 4.019160 3.048363 1.329963 2.132781 13 H 3.994128 4.583173 2.836082 2.132778 2.513297 14 H 4.873945 4.639105 2.921007 2.133916 3.121755 15 H 3.118286 1.850765 3.816159 2.510837 2.970708 16 H 3.855948 3.816139 1.850765 3.028973 3.775143 11 12 13 14 15 11 H 0.000000 12 C 2.133912 0.000000 13 H 3.121751 1.098250 0.000000 14 H 2.516853 1.098302 1.849254 0.000000 15 H 2.308194 3.029269 3.775263 3.280746 0.000000 16 H 3.280027 2.510936 2.971224 2.308185 2.158725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968114 3.2248198 2.1434331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9297370942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000345 0.000000 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846917125128E-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=1.40D-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=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.04D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004352327 0.001282989 0.001407976 2 6 0.004351086 -0.001290471 0.001407847 3 6 0.001316244 0.000074514 0.000264827 4 1 0.000172453 -0.000046319 0.000032890 5 6 0.001317169 -0.000076861 0.000265460 6 1 0.000172774 0.000046020 0.000033065 7 1 0.000757819 -0.000052787 0.000286838 8 1 0.000757667 0.000051548 0.000286784 9 6 -0.005870294 0.000049165 -0.001714104 10 1 -0.000342059 0.000004804 -0.000066256 11 1 -0.000490977 -0.000000743 -0.000141412 12 6 -0.005870342 -0.000039085 -0.001714026 13 1 -0.000342282 -0.000004168 -0.000066371 14 1 -0.000490752 0.000001583 -0.000141311 15 1 0.000104380 -0.000174148 -0.000071196 16 1 0.000104787 0.000173956 -0.000071012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870342 RMS 0.001618983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006458823 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24224 # 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 0.569866 1.489744 0.591794 2 6 0 0.567573 -1.490686 0.591601 3 6 0 1.244848 0.722675 -0.272252 4 1 0 1.818201 1.188720 -1.093158 5 6 0 1.243694 -0.724544 -0.272376 6 1 0 1.816226 -1.191360 -1.093417 7 1 0 0.545408 -2.584548 0.503558 8 1 0 0.549455 2.583656 0.503941 9 6 0 -1.723084 -0.663417 -0.334582 10 1 0 -1.358881 -1.256043 -1.184439 11 1 0 -2.104426 -1.256435 0.507488 12 6 0 -1.721838 0.666091 -0.335041 13 1 0 -1.356497 1.257442 -1.185297 14 1 0 -2.102088 1.260410 0.506606 15 1 0 0.017601 -1.084737 1.451029 16 1 0 0.019159 1.084520 1.451093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.980431 0.000000 3 C 1.338122 2.470609 0.000000 4 H 2.118494 3.403189 1.104453 0.000000 5 C 2.470608 1.338122 1.447219 2.159703 0.000000 6 H 3.403185 2.118494 2.159702 2.380080 1.104454 7 H 4.075321 1.097624 3.468259 4.290344 2.132907 8 H 1.097624 4.075325 2.132908 2.471090 3.468259 9 C 3.279008 2.605629 3.276241 4.067744 2.968060 10 H 3.796631 2.630704 3.395116 4.009868 2.808513 11 H 3.834116 2.683567 3.967683 4.891610 3.478650 12 C 2.605635 3.278987 2.967890 3.657835 3.276000 13 H 2.631138 3.796264 2.808313 3.176777 3.394508 14 H 2.683130 3.834429 3.478184 4.234743 3.967508 15 H 2.769699 1.098126 2.782547 3.857933 2.145499 16 H 1.098126 2.769688 2.145498 3.117791 2.782543 6 7 8 9 10 6 H 0.000000 7 H 2.471089 0.000000 8 H 4.290338 5.168206 0.000000 9 C 3.658042 3.088573 4.051053 0.000000 10 H 3.177070 2.870641 4.608216 1.098229 0.000000 11 H 4.235404 2.964038 4.667911 1.098260 1.848906 12 C 4.067328 4.050964 3.088643 1.329508 2.132560 13 H 4.008896 4.607642 2.871414 2.132557 2.513486 14 H 4.891262 4.668293 2.963388 2.133624 3.121623 15 H 3.117792 1.850869 3.825826 2.529012 2.978211 16 H 3.857928 3.825810 1.850870 3.046199 3.784608 11 12 13 14 15 11 H 0.000000 12 C 2.133620 0.000000 13 H 3.121618 1.098228 0.000000 14 H 2.516847 1.098261 1.848906 0.000000 15 H 2.328680 3.046489 3.784727 3.299202 0.000000 16 H 3.298496 2.529116 2.978738 2.328665 2.169257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836136 3.1704442 2.1171469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6229587766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838822958769E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=2.73D-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=5.97D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.48D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003540883 0.000925042 0.001052640 2 6 0.003540027 -0.000931153 0.001052503 3 6 0.001405364 0.000045056 0.000282830 4 1 0.000174118 -0.000034906 0.000040237 5 6 0.001406251 -0.000047500 0.000283367 6 1 0.000174408 0.000034615 0.000040399 7 1 0.000588644 -0.000025436 0.000213525 8 1 0.000588482 0.000024488 0.000213469 9 6 -0.005058205 0.000032857 -0.001356904 10 1 -0.000308420 0.000005085 -0.000052768 11 1 -0.000442686 0.000000567 -0.000118564 12 6 -0.005058228 -0.000024192 -0.001356932 13 1 -0.000308573 -0.000004523 -0.000052861 14 1 -0.000442538 0.000000195 -0.000118501 15 1 0.000100071 -0.000134060 -0.000061309 16 1 0.000100402 0.000133865 -0.000061130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058228 RMS 0.001365586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006478788 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49163 # 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 0.582771 1.492726 0.595354 2 6 0 0.580477 -1.493690 0.595161 3 6 0 1.250652 0.722863 -0.271081 4 1 0 1.826583 1.187368 -1.091243 5 6 0 1.249502 -0.724742 -0.271203 6 1 0 1.824621 -1.190022 -1.091495 7 1 0 0.570129 -2.588123 0.511966 8 1 0 0.574171 2.587188 0.512347 9 6 0 -1.742095 -0.663201 -0.339401 10 1 0 -1.372346 -1.256095 -1.186654 11 1 0 -2.123943 -1.256362 0.502302 12 6 0 -1.740850 0.665908 -0.339860 13 1 0 -1.369969 1.257518 -1.187515 14 1 0 -2.121598 1.260370 0.501423 15 1 0 0.021053 -1.089336 1.449124 16 1 0 0.022624 1.089113 1.449193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.986418 0.000000 3 C 1.337708 2.472372 0.000000 4 H 2.117763 3.403647 1.104594 0.000000 5 C 2.472371 1.337708 1.447606 2.159087 0.000000 6 H 3.403644 2.117763 2.159086 2.377391 1.104594 7 H 4.081721 1.097639 3.469713 4.289906 2.132390 8 H 1.097639 4.081723 2.132391 2.469723 3.469713 9 C 3.305570 2.637699 3.298845 4.089662 2.993007 10 H 3.814978 2.654211 3.410963 4.026507 2.827450 11 H 3.859073 2.716401 3.987899 4.910993 3.501579 12 C 2.637701 3.305554 2.992834 3.682807 3.298610 13 H 2.654645 3.814619 2.827253 3.198770 3.410368 14 H 2.715958 3.859384 3.501106 4.257939 3.987723 15 H 2.776958 1.098049 2.784795 3.859635 2.145120 16 H 1.098048 2.776949 2.145119 3.117329 2.784792 6 7 8 9 10 6 H 0.000000 7 H 2.469722 0.000000 8 H 4.289901 5.175312 0.000000 9 C 3.683022 3.126744 4.081127 0.000000 10 H 3.199066 2.903931 4.631021 1.098214 0.000000 11 H 4.258609 3.005279 4.696040 1.098230 1.848639 12 C 4.089256 4.081047 3.126802 1.329110 2.132358 13 H 4.025553 4.630461 2.904692 2.132355 2.513614 14 H 4.910648 4.696424 3.004619 2.133339 3.121470 15 H 3.117330 1.850976 3.834099 2.547371 2.986083 16 H 3.859631 3.834086 1.850977 3.063316 3.793894 11 12 13 14 15 11 H 0.000000 12 C 2.133335 0.000000 13 H 3.121466 1.098214 0.000000 14 H 2.516733 1.098230 1.848639 0.000000 15 H 2.350612 3.063600 3.794012 3.318163 0.000000 16 H 3.317470 2.547479 2.986621 2.350593 2.178449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730998 3.1156359 2.0907344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3175647479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831993071337E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.91D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002871437 0.000645329 0.000762709 2 6 0.002870896 -0.000650310 0.000762571 3 6 0.001472224 0.000024248 0.000293892 4 1 0.000175418 -0.000025604 0.000046281 5 6 0.001473061 -0.000026761 0.000294348 6 1 0.000175675 0.000025322 0.000046428 7 1 0.000451309 -0.000010756 0.000155180 8 1 0.000451152 0.000010039 0.000155127 9 6 -0.004386848 0.000021245 -0.001063640 10 1 -0.000276897 0.000005020 -0.000039775 11 1 -0.000398167 0.000001272 -0.000098997 12 6 -0.004386839 -0.000013748 -0.001063744 13 1 -0.000277000 -0.000004527 -0.000039852 14 1 -0.000398071 -0.000000581 -0.000098963 15 1 0.000091194 -0.000099199 -0.000055866 16 1 0.000091455 0.000099011 -0.000055697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386848 RMS 0.001162006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006157804 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74099 # 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 0.595057 1.495111 0.598293 2 6 0 0.592760 -1.496096 0.598099 3 6 0 1.257686 0.723012 -0.269652 4 1 0 1.836488 1.186247 -1.088667 5 6 0 1.256539 -0.724902 -0.269772 6 1 0 1.834541 -1.188918 -1.088912 7 1 0 0.592339 -2.590894 0.519032 8 1 0 0.596377 2.589921 0.519411 9 6 0 -1.761497 -0.663011 -0.343807 10 1 0 -1.386480 -1.256127 -1.188575 11 1 0 -2.144541 -1.256250 0.497269 12 6 0 -1.760252 0.665751 -0.344267 13 1 0 -1.384108 1.257574 -1.189440 14 1 0 -2.142191 1.260294 0.496391 15 1 0 0.024635 -1.093133 1.446885 16 1 0 0.026220 1.092904 1.446961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.991208 0.000000 3 C 1.337364 2.473774 0.000000 4 H 2.117164 3.403969 1.104711 0.000000 5 C 2.473773 1.337364 1.447915 2.158570 0.000000 6 H 3.403967 2.117164 2.158570 2.375166 1.104711 7 H 4.086774 1.097649 3.470832 4.289452 2.131970 8 H 1.097649 4.086776 2.131971 2.468621 3.470833 9 C 3.331424 2.669035 3.322954 4.113402 3.019579 10 H 3.832583 2.677159 3.428268 4.045083 2.848149 11 H 3.884017 2.749639 4.010086 4.932503 3.526759 12 C 2.669032 3.331412 3.019403 3.709662 3.322724 13 H 2.677593 3.832232 2.847954 3.222962 3.427685 14 H 2.749190 3.884327 3.526281 4.283431 4.009910 15 H 2.782893 1.097990 2.786627 3.861012 2.144783 16 H 1.097990 2.782886 2.144781 3.116921 2.786624 6 7 8 9 10 6 H 0.000000 7 H 2.468620 0.000000 8 H 4.289449 5.180816 0.000000 9 C 3.709885 3.162557 4.109292 0.000000 10 H 3.223263 2.934834 4.651991 1.098206 0.000000 11 H 4.284110 3.045039 4.722939 1.098209 1.848439 12 C 4.113007 4.109222 3.162605 1.328763 2.132177 13 H 4.044148 4.651443 2.935582 2.132174 2.513703 14 H 4.932162 4.723327 3.044371 2.133065 3.121312 15 H 3.116921 1.851077 3.840831 2.565512 2.993904 16 H 3.861008 3.840821 1.851078 3.079938 3.802593 11 12 13 14 15 11 H 0.000000 12 C 2.133061 0.000000 13 H 3.121307 1.098206 0.000000 14 H 2.516546 1.098210 1.848438 0.000000 15 H 2.373543 3.080214 3.802708 3.337243 0.000000 16 H 3.336561 2.565626 2.994453 2.373522 2.186037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653487 3.0607363 2.0642968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0153246602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= 0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826166592102E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.37D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002330464 0.000436914 0.000529949 2 6 0.002330162 -0.000440980 0.000529813 3 6 0.001511806 0.000010253 0.000299373 4 1 0.000176841 -0.000018476 0.000052126 5 6 0.001512583 -0.000012796 0.000299759 6 1 0.000177066 0.000018199 0.000052259 7 1 0.000345082 -0.000003870 0.000110848 8 1 0.000344939 0.000003328 0.000110799 9 6 -0.003836422 0.000013001 -0.000826618 10 1 -0.000248185 0.000004792 -0.000027845 11 1 -0.000358661 0.000001684 -0.000082834 12 6 -0.003836390 -0.000006462 -0.000826780 13 1 -0.000248252 -0.000004359 -0.000027911 14 1 -0.000358601 -0.000001057 -0.000082821 15 1 0.000078683 -0.000071220 -0.000055136 16 1 0.000078886 0.000071048 -0.000054978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836422 RMS 0.001001246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005654513 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.99035 # 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 0.606621 1.496939 0.600549 2 6 0 0.604324 -1.497945 0.600355 3 6 0 1.265928 0.723128 -0.267963 4 1 0 1.848038 1.185356 -1.085330 5 6 0 1.264785 -0.725032 -0.268081 6 1 0 1.846105 -1.188045 -1.085567 7 1 0 0.612053 -2.592970 0.524786 8 1 0 0.616085 2.591964 0.525163 9 6 0 -1.781183 -0.662842 -0.347748 10 1 0 -1.401089 -1.256147 -1.190107 11 1 0 -2.166059 -1.256114 0.492451 12 6 0 -1.779937 0.665616 -0.348208 13 1 0 -1.398722 1.257619 -1.190976 14 1 0 -2.163704 1.260196 0.491574 15 1 0 0.028026 -1.096107 1.444097 16 1 0 0.029623 1.095871 1.444179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.994885 0.000000 3 C 1.337080 2.474845 0.000000 4 H 2.116693 3.404183 1.104806 0.000000 5 C 2.474845 1.337080 1.448160 2.158162 0.000000 6 H 3.404181 2.116693 2.158162 2.373402 1.104806 7 H 4.090615 1.097658 3.471672 4.289042 2.131640 8 H 1.097657 4.090617 2.131641 2.467780 3.471673 9 C 3.356416 2.699433 3.348456 4.138974 3.047644 10 H 3.849264 2.699241 3.446862 4.065556 2.870384 11 H 3.908803 2.783010 4.034124 4.956122 3.554033 12 C 2.699426 3.356407 3.047465 3.738406 3.348232 13 H 2.699673 3.848920 2.870190 3.249282 3.446289 14 H 2.782558 3.909112 3.553550 4.311183 4.033949 15 H 2.787514 1.097950 2.788040 3.862061 2.144487 16 H 1.097950 2.787508 2.144485 3.116577 2.788037 6 7 8 9 10 6 H 0.000000 7 H 2.467779 0.000000 8 H 4.289040 5.184936 0.000000 9 C 3.738640 3.195980 4.135533 0.000000 10 H 3.249590 2.963224 4.671092 1.098203 0.000000 11 H 4.311871 3.083202 4.748589 1.098196 1.848291 12 C 4.138591 4.135471 3.196016 1.328459 2.132016 13 H 4.064638 4.670556 2.963959 2.132014 2.513767 14 H 4.955787 4.748981 3.082526 2.132805 3.121156 15 H 3.116578 1.851167 3.846053 2.582956 3.001169 16 H 3.862058 3.846045 1.851168 3.095657 3.810300 11 12 13 14 15 11 H 0.000000 12 C 2.132802 0.000000 13 H 3.121151 1.098203 0.000000 14 H 2.516311 1.098197 1.848290 0.000000 15 H 2.396923 3.095926 3.810412 3.356061 0.000000 16 H 3.355389 2.583075 3.001728 2.396903 2.191979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602815 3.0061957 2.0379629 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7181073262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000059 0.000000 0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821121728030E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.33D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001901954 0.000289350 0.000345317 2 6 0.001901814 -0.000292686 0.000345184 3 6 0.001524504 0.000001916 0.000301905 4 1 0.000177938 -0.000013465 0.000058135 5 6 0.001525217 -0.000004454 0.000302232 6 1 0.000178134 0.000013191 0.000058258 7 1 0.000266001 -0.000000948 0.000078162 8 1 0.000265873 0.000000533 0.000078121 9 6 -0.003388079 0.000007134 -0.000638009 10 1 -0.000222443 0.000004552 -0.000017178 11 1 -0.000324684 0.000001991 -0.000069979 12 6 -0.003388034 -0.000001373 -0.000638213 13 1 -0.000222486 -0.000004172 -0.000017238 14 1 -0.000324647 -0.000001420 -0.000069982 15 1 0.000064390 -0.000050594 -0.000058431 16 1 0.000064549 0.000050444 -0.000058283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388079 RMS 0.000875737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005184894 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.23970 # 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 0.617413 1.498298 0.602094 2 6 0 0.615116 -1.499322 0.601898 3 6 0 1.275277 0.723218 -0.266023 4 1 0 1.861266 1.184668 -1.081157 5 6 0 1.274139 -0.725138 -0.266139 6 1 0 1.859346 -1.187378 -1.081387 7 1 0 0.629479 -2.594490 0.529315 8 1 0 0.633505 2.593454 0.529691 9 6 0 -1.801025 -0.662693 -0.351194 10 1 0 -1.415952 -1.256161 -1.191174 11 1 0 -2.188333 -1.255964 0.487878 12 6 0 -1.799779 0.665501 -0.351656 13 1 0 -1.413587 1.257657 -1.192047 14 1 0 -2.185975 1.260085 0.487000 15 1 0 0.030913 -1.098345 1.440566 16 1 0 0.032521 1.098103 1.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.997621 0.000000 3 C 1.336847 2.475638 0.000000 4 H 2.116333 3.404316 1.104881 0.000000 5 C 2.475638 1.336847 1.448357 2.157854 0.000000 6 H 3.404315 2.116333 2.157854 2.372047 1.104881 7 H 4.093453 1.097664 3.472291 4.288701 2.131387 8 H 1.097664 4.093454 2.131387 2.467165 3.472292 9 C 3.380456 2.728749 3.375150 4.166288 3.076973 10 H 3.864897 2.720197 3.466491 4.087775 2.893832 11 H 3.933347 2.816301 4.059818 4.981747 3.583159 12 C 2.728738 3.380450 3.076790 3.768946 3.374931 13 H 2.720627 3.864558 2.893638 3.277543 3.465928 14 H 2.815844 3.933655 3.582672 4.341078 4.059645 15 H 2.790980 1.097925 2.789082 3.862825 2.144232 16 H 1.097925 2.790976 2.144231 3.116300 2.789079 6 7 8 9 10 6 H 0.000000 7 H 2.467164 0.000000 8 H 4.288700 5.187945 0.000000 9 C 3.769190 3.227148 4.159974 0.000000 10 H 3.277859 2.989147 4.688409 1.098204 0.000000 11 H 4.341774 3.119845 4.773105 1.098189 1.848185 12 C 4.165917 4.159922 3.227173 1.328194 2.131876 13 H 4.086874 4.687883 2.989869 2.131874 2.513819 14 H 4.981419 4.773502 3.119160 2.132564 3.121008 15 H 3.116301 1.851245 3.849959 2.599268 3.007387 16 H 3.862823 3.849953 1.851246 3.110147 3.816694 11 12 13 14 15 11 H 0.000000 12 C 2.132561 0.000000 13 H 3.121004 1.098203 0.000000 14 H 2.516050 1.098190 1.848184 0.000000 15 H 2.420230 3.110409 3.816802 3.374325 0.000000 16 H 3.373664 2.599393 3.007956 2.420211 2.196448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576687 2.9524718 2.0118577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4274688986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816679906327E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567683 0.000189625 0.000199745 2 6 0.001567648 -0.000192387 0.000199612 3 6 0.001514699 -0.000001819 0.000303766 4 1 0.000178037 -0.000010322 0.000064294 5 6 0.001515343 -0.000000685 0.000304045 6 1 0.000178206 0.000010053 0.000064408 7 1 0.000208511 0.000000272 0.000054298 8 1 0.000208398 -0.000000596 0.000054262 9 6 -0.003023878 0.000002885 -0.000489786 10 1 -0.000199562 0.000004413 -0.000007733 11 1 -0.000296166 0.000002300 -0.000060167 12 6 -0.003023838 0.000002242 -0.000490023 13 1 -0.000199591 -0.000004077 -0.000007789 14 1 -0.000296146 -0.000001777 -0.000060182 15 1 0.000050265 -0.000036614 -0.000064443 16 1 0.000050390 0.000036487 -0.000064304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023878 RMS 0.000778003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919886 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.48907 # 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 0.627432 1.499296 0.602930 2 6 0 0.625135 -1.500338 0.602734 3 6 0 1.285587 0.723289 -0.263840 4 1 0 1.876109 1.184141 -1.076117 5 6 0 1.284452 -0.725226 -0.263955 6 1 0 1.874203 -1.186874 -1.076339 7 1 0 0.644929 -2.595595 0.532734 8 1 0 0.648948 2.594532 0.533108 9 6 0 -1.820907 -0.662560 -0.354143 10 1 0 -1.430842 -1.256171 -1.191720 11 1 0 -2.211231 -1.255808 0.483544 12 6 0 -1.819661 0.665402 -0.354607 13 1 0 -1.428480 1.257692 -1.192597 14 1 0 -2.208870 1.259969 0.482664 15 1 0 0.033066 -1.100001 1.436158 16 1 0 0.034684 1.099753 1.436253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.999634 0.000000 3 C 1.336655 2.476219 0.000000 4 H 2.116061 3.404394 1.104941 0.000000 5 C 2.476220 1.336654 1.448516 2.157626 0.000000 6 H 3.404393 2.116061 2.157625 2.371016 1.104941 7 H 4.095530 1.097671 3.472746 4.288427 2.131193 8 H 1.097670 4.095531 2.131193 2.466724 3.472746 9 C 3.403524 2.756919 3.402798 4.195173 3.107300 10 H 3.879415 2.739840 3.486863 4.111498 2.918129 11 H 3.957632 2.849381 4.086947 5.009215 3.613872 12 C 2.756904 3.403521 3.107114 3.801103 3.402585 13 H 2.740267 3.879082 2.917933 3.307459 3.486308 14 H 2.848921 3.957941 3.613381 4.372940 4.086776 15 H 2.793543 1.097912 2.789837 3.863371 2.144016 16 H 1.097912 2.793539 2.144015 3.116082 2.789835 6 7 8 9 10 6 H 0.000000 7 H 2.466724 0.000000 8 H 4.288427 5.190129 0.000000 9 C 3.801356 3.256305 4.182828 0.000000 10 H 3.307785 3.012744 4.704091 1.098207 0.000000 11 H 4.373643 3.155171 4.796686 1.098187 1.848111 12 C 4.194813 4.182784 3.256319 1.327963 2.131756 13 H 4.110612 4.703575 3.013454 2.131753 2.513864 14 H 5.008894 4.797088 3.154478 2.132341 3.120873 15 H 3.116083 1.851311 3.852841 2.614143 3.012168 16 H 3.863369 3.852836 1.851312 3.123217 3.821569 11 12 13 14 15 11 H 0.000000 12 C 2.132339 0.000000 13 H 3.120870 1.098207 0.000000 14 H 2.515778 1.098187 1.848111 0.000000 15 H 2.443075 3.123472 3.821673 3.391885 0.000000 16 H 3.391232 2.614276 3.012748 2.443059 2.199755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571882 2.8999438 1.9860816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1444272440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812703887301E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-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 0.001308922 0.000124418 0.000085062 2 6 0.001308946 -0.000126730 0.000084928 3 6 0.001488451 -0.000002101 0.000306041 4 1 0.000176715 -0.000008657 0.000070439 5 6 0.001489022 -0.000000347 0.000306278 6 1 0.000176860 0.000008394 0.000070546 7 1 0.000167024 0.000000817 0.000036750 8 1 0.000166926 -0.000001076 0.000036721 9 6 -0.002727287 -0.000000325 -0.000374105 10 1 -0.000179304 0.000004440 0.000000675 11 1 -0.000272609 0.000002675 -0.000053036 12 6 -0.002727260 0.000004936 -0.000374364 13 1 -0.000179325 -0.000004143 0.000000621 14 1 -0.000272601 -0.000002193 -0.000053060 15 1 0.000037710 -0.000027850 -0.000071814 16 1 0.000037809 0.000027744 -0.000071683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727287 RMS 0.000701387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005073905 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.73845 # 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 0.636716 1.500038 0.603090 2 6 0 0.634419 -1.501096 0.602892 3 6 0 1.296694 0.723344 -0.261429 4 1 0 1.892432 1.183730 -1.070220 5 6 0 1.295563 -0.725300 -0.261542 6 1 0 1.890540 -1.186489 -1.070435 7 1 0 0.658733 -2.596410 0.535157 8 1 0 0.662744 2.595323 0.535529 9 6 0 -1.840736 -0.662442 -0.356616 10 1 0 -1.445554 -1.256180 -1.191709 11 1 0 -2.234662 -1.255651 0.479412 12 6 0 -1.839491 0.665317 -0.357082 13 1 0 -1.443193 1.257723 -1.192591 14 1 0 -2.232300 1.259854 0.478529 15 1 0 0.034356 -1.101243 1.430809 16 1 0 0.035984 1.100991 1.430911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.001135 0.000000 3 C 1.336494 2.476650 0.000000 4 H 2.115854 3.404437 1.104989 0.000000 5 C 2.476650 1.336494 1.448645 2.157454 0.000000 6 H 3.404436 2.115854 2.157454 2.370220 1.104989 7 H 4.097071 1.097676 3.473085 4.288206 2.131041 8 H 1.097676 4.097071 2.131042 2.466406 3.473085 9 C 3.425657 2.783952 3.431171 4.225415 3.138369 10 H 3.892799 2.758054 3.507686 4.136432 2.942918 11 H 3.981699 2.882207 4.115306 5.038338 3.645926 12 C 2.783934 3.425657 3.138180 3.834653 3.430963 13 H 2.758479 3.892470 2.942721 3.338690 3.507139 14 H 2.881745 3.982008 3.645432 4.406567 4.115137 15 H 2.795464 1.097910 2.790392 3.863767 2.143835 16 H 1.097910 2.795461 2.143834 3.115911 2.790390 6 7 8 9 10 6 H 0.000000 7 H 2.466405 0.000000 8 H 4.288206 5.191735 0.000000 9 C 3.834916 3.283723 4.204328 0.000000 10 H 3.339024 3.034190 4.718299 1.098214 0.000000 11 H 4.407278 3.189432 4.819556 1.098188 1.848063 12 C 4.225067 4.204293 3.283726 1.327760 2.131652 13 H 4.135562 4.717791 3.034888 2.131650 2.513905 14 H 5.038024 4.819964 3.188731 2.132138 3.120751 15 H 3.115912 1.851368 3.854997 2.627434 3.015251 16 H 3.863765 3.854993 1.851369 3.134810 3.824833 11 12 13 14 15 11 H 0.000000 12 C 2.132136 0.000000 13 H 3.120748 1.098213 0.000000 14 H 2.515507 1.098188 1.848063 0.000000 15 H 2.465247 3.135058 3.824932 3.408716 0.000000 16 H 3.408071 2.627572 3.015841 2.465234 2.202235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585004 2.8488729 1.9607054 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8694796636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809091621390E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108436 0.000082211 -0.000005522 2 6 0.001108488 -0.000084171 -0.000005660 3 6 0.001451541 -0.000000033 0.000308779 4 1 0.000173919 -0.000008040 0.000076374 5 6 0.001452039 -0.000002348 0.000308980 6 1 0.000174042 0.000007783 0.000076475 7 1 0.000136865 0.000001084 0.000023657 8 1 0.000136781 -0.000001297 0.000023634 9 6 -0.002483828 -0.000002926 -0.000283834 10 1 -0.000161364 0.000004668 0.000008303 11 1 -0.000253284 0.000003165 -0.000048203 12 6 -0.002483820 0.000007111 -0.000284110 13 1 -0.000161383 -0.000004402 0.000008250 14 1 -0.000253286 -0.000002718 -0.000048234 15 1 0.000027387 -0.000022718 -0.000079506 16 1 0.000027467 0.000022631 -0.000079383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483828 RMS 0.000640457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005724841 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.98785 # 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 0.645325 1.500610 0.602618 2 6 0 0.643029 -1.501683 0.602418 3 6 0 1.308448 0.723388 -0.258805 4 1 0 1.910061 1.183398 -1.063506 5 6 0 1.307321 -0.725362 -0.258916 6 1 0 1.908182 -1.186184 -1.063715 7 1 0 0.671184 -2.597033 0.536695 8 1 0 0.675188 2.595924 0.537065 9 6 0 -1.860447 -0.662337 -0.358647 10 1 0 -1.459908 -1.256186 -1.191115 11 1 0 -2.258578 -1.255499 0.475425 12 6 0 -1.859202 0.665245 -0.359115 13 1 0 -1.457550 1.257752 -1.192003 14 1 0 -2.256215 1.259744 0.474539 15 1 0 0.034749 -1.102213 1.424511 16 1 0 0.036386 1.101959 1.424620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.002294 0.000000 3 C 1.336359 2.476980 0.000000 4 H 2.115691 3.404458 1.105030 0.000000 5 C 2.476980 1.336359 1.448750 2.157319 0.000000 6 H 3.404458 2.115691 2.157319 2.369583 1.105030 7 H 4.098255 1.097681 3.473344 4.288020 2.130920 8 H 1.097681 4.098255 2.130920 2.466165 3.473344 9 C 3.446921 2.809901 3.460072 4.256794 3.169964 10 H 3.905049 2.774775 3.528698 4.162277 2.967882 11 H 4.005617 2.914800 4.144726 5.068933 3.679121 12 C 2.809879 3.446924 3.169771 3.869366 3.459869 13 H 2.775198 3.904723 2.967683 3.370882 3.528158 14 H 2.914336 4.005927 3.678626 4.441764 4.144561 15 H 2.796963 1.097915 2.790821 3.864071 2.143684 16 H 1.097915 2.796960 2.143683 3.115776 2.790819 6 7 8 9 10 6 H 0.000000 7 H 2.466165 0.000000 8 H 4.288020 5.192959 0.000000 9 C 3.869638 3.309659 4.224691 0.000000 10 H 3.371225 3.053645 4.731173 1.098222 0.000000 11 H 4.442481 3.222882 4.841926 1.098192 1.848035 12 C 4.256458 4.224664 3.309652 1.327583 2.131563 13 H 4.161422 4.730674 3.054333 2.131561 2.513940 14 H 5.068628 4.842340 3.222175 2.131954 3.120643 15 H 3.115777 1.851419 3.856676 2.639112 3.016490 16 H 3.864069 3.856673 1.851419 3.144957 3.826463 11 12 13 14 15 11 H 0.000000 12 C 2.131951 0.000000 13 H 3.120640 1.098222 0.000000 14 H 2.515245 1.098192 1.848034 0.000000 15 H 2.486686 3.145200 3.826557 3.424881 0.000000 16 H 3.424243 2.639258 3.017089 2.486678 2.204173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613048 2.7994058 1.9357761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6027575162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000316 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805768600763E-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=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000951786 0.000054321 -0.000077432 2 6 0.000951845 -0.000056001 -0.000077572 3 6 0.001408473 0.000003470 0.000311557 4 1 0.000169848 -0.000008088 0.000081940 5 6 0.001408902 -0.000005775 0.000311727 6 1 0.000169953 0.000007838 0.000082034 7 1 0.000114534 0.000001237 0.000013741 8 1 0.000114461 -0.000001416 0.000013723 9 6 -0.002281466 -0.000005238 -0.000212939 10 1 -0.000145408 0.000005117 0.000015434 11 1 -0.000237412 0.000003808 -0.000045329 12 6 -0.002281485 0.000009068 -0.000213227 13 1 -0.000145429 -0.000004879 0.000015380 14 1 -0.000237423 -0.000003392 -0.000045365 15 1 0.000019379 -0.000019893 -0.000086894 16 1 0.000019445 0.000019821 -0.000086777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281485 RMS 0.000591053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006731832 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.23727 # 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 0.653327 1.501072 0.601567 2 6 0 0.651032 -1.502160 0.601366 3 6 0 1.320718 0.723421 -0.255984 4 1 0 1.928815 1.183117 -1.056027 5 6 0 1.319594 -0.725415 -0.256094 6 1 0 1.926947 -1.185932 -1.056230 7 1 0 0.682523 -2.597530 0.537450 8 1 0 0.686521 2.596402 0.537819 9 6 0 -1.879997 -0.662243 -0.360273 10 1 0 -1.473753 -1.256191 -1.189916 11 1 0 -2.282966 -1.255354 0.471517 12 6 0 -1.878753 0.665183 -0.360743 13 1 0 -1.471397 1.257778 -1.190809 14 1 0 -2.280604 1.259642 0.470627 15 1 0 0.034270 -1.103014 1.417288 16 1 0 0.035915 1.102759 1.417403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.003232 0.000000 3 C 1.336243 2.477244 0.000000 4 H 2.115557 3.404466 1.105066 0.000000 5 C 2.477244 1.336243 1.448837 2.157206 0.000000 6 H 3.404466 2.115557 2.157206 2.369050 1.105066 7 H 4.099207 1.097686 3.473550 4.287855 2.130818 8 H 1.097685 4.099208 2.130818 2.465972 3.473550 9 C 3.467390 2.834840 3.489343 4.289111 3.201910 10 H 3.916169 2.789964 3.549670 4.188749 2.992747 11 H 4.029468 2.947222 4.175087 5.100846 3.713313 12 C 2.834815 3.467396 3.201715 3.905028 3.489146 13 H 2.790386 3.915846 2.992547 3.403701 3.549138 14 H 2.946758 4.029780 3.712818 4.478363 4.174925 15 H 2.798195 1.097926 2.791174 3.864322 2.143559 16 H 1.097925 2.798193 2.143558 3.115668 2.791173 6 7 8 9 10 6 H 0.000000 7 H 2.465971 0.000000 8 H 4.287855 5.193934 0.000000 9 C 3.905308 3.334329 4.244096 0.000000 10 H 3.404052 3.071239 4.742818 1.098233 0.000000 11 H 4.479085 3.255750 4.863977 1.098199 1.848023 12 C 4.288785 4.244076 3.334314 1.327427 2.131486 13 H 4.187908 4.742326 3.071918 2.131484 2.513970 14 H 5.100550 4.864397 3.255038 2.131788 3.120549 15 H 3.115669 1.851466 3.858053 2.649230 3.015810 16 H 3.864320 3.858051 1.851466 3.153741 3.826468 11 12 13 14 15 11 H 0.000000 12 C 2.131786 0.000000 13 H 3.120546 1.098233 0.000000 14 H 2.514997 1.098199 1.848022 0.000000 15 H 2.507444 3.153978 3.826558 3.440487 0.000000 16 H 3.439856 2.649383 3.016420 2.507440 2.205774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653653 2.7516018 1.9113236 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3441934379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802680726520E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827657 0.000034915 -0.000134959 2 6 0.000827715 -0.000036369 -0.000135101 3 6 0.001362318 0.000007743 0.000313957 4 1 0.000164795 -0.000008517 0.000087038 5 6 0.001362676 -0.000009971 0.000314096 6 1 0.000164883 0.000008275 0.000087127 7 1 0.000097579 0.000001360 0.000006132 8 1 0.000097520 -0.000001512 0.000006119 9 6 -0.002110615 -0.000007508 -0.000156582 10 1 -0.000131115 0.000005812 0.000022357 11 1 -0.000224271 0.000004647 -0.000044157 12 6 -0.002110667 0.000011038 -0.000156879 13 1 -0.000131139 -0.000005596 0.000022304 14 1 -0.000224290 -0.000004259 -0.000044196 15 1 0.000013449 -0.000018415 -0.000093682 16 1 0.000013503 0.000018356 -0.000093573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110667 RMS 0.000550105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008061120 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.48670 # 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 0.660785 1.501463 0.599986 2 6 0 0.658490 -1.502564 0.599784 3 6 0 1.333398 0.723447 -0.252984 4 1 0 1.948523 1.182870 -1.047839 5 6 0 1.332278 -0.725462 -0.253092 6 1 0 1.946665 -1.185716 -1.048036 7 1 0 0.692936 -2.597944 0.537515 8 1 0 0.696928 2.596798 0.537884 9 6 0 -1.899359 -0.662158 -0.361530 10 1 0 -1.486956 -1.256193 -1.188084 11 1 0 -2.307845 -1.255217 0.467613 12 6 0 -1.898116 0.665131 -0.362002 13 1 0 -1.484603 1.257800 -1.188982 14 1 0 -2.305483 1.259548 0.466718 15 1 0 0.032975 -1.103709 1.409179 16 1 0 0.034627 1.103454 1.409301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004027 0.000000 3 C 1.336142 2.477466 0.000000 4 H 2.115443 3.404467 1.105098 0.000000 5 C 2.477466 1.336142 1.448910 2.157107 0.000000 6 H 3.404467 2.115443 2.157107 2.368586 1.105098 7 H 4.100009 1.097690 3.473719 4.287703 2.130730 8 H 1.097690 4.100009 2.130730 2.465806 3.473719 9 C 3.487134 2.858846 3.518864 4.322192 3.234076 10 H 3.926149 2.803588 3.570404 4.215591 3.017277 11 H 4.053340 2.979562 4.206307 5.133958 3.748406 12 C 2.858819 3.487143 3.233878 3.941453 3.518672 13 H 2.804009 3.925830 3.017077 3.436842 3.569879 14 H 2.979099 4.053653 3.747911 4.516230 4.206150 15 H 2.799260 1.097941 2.791485 3.864544 2.143456 16 H 1.097941 2.799259 2.143455 3.115580 2.791483 6 7 8 9 10 6 H 0.000000 7 H 2.465806 0.000000 8 H 4.287703 5.194744 0.000000 9 C 3.941740 3.357908 4.262681 0.000000 10 H 3.437199 3.087056 4.753299 1.098247 0.000000 11 H 4.516955 3.288235 4.885859 1.098207 1.848024 12 C 4.321877 4.262668 3.357884 1.327289 2.131419 13 H 4.214764 4.752813 3.087727 2.131417 2.513994 14 H 5.133670 4.886285 3.287518 2.131639 3.120466 15 H 3.115581 1.851509 3.859241 2.657874 3.013174 16 H 3.864543 3.859239 1.851509 3.161254 3.824860 11 12 13 14 15 11 H 0.000000 12 C 2.131637 0.000000 13 H 3.120464 1.098247 0.000000 14 H 2.514767 1.098207 1.848024 0.000000 15 H 2.527635 3.161486 3.824946 3.455663 0.000000 16 H 3.455037 2.658033 3.013794 2.527636 2.207163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705117 2.7054635 1.8873670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0936452894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799788540028E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727573 0.000020405 -0.000181490 2 6 0.000727618 -0.000021675 -0.000181636 3 6 0.001314971 0.000012365 0.000315735 4 1 0.000159038 -0.000009146 0.000091644 5 6 0.001315265 -0.000014513 0.000315851 6 1 0.000159112 0.000008911 0.000091724 7 1 0.000084348 0.000001495 0.000000220 8 1 0.000084298 -0.000001628 0.000000211 9 6 -0.001963865 -0.000009948 -0.000111032 10 1 -0.000118197 0.000006788 0.000029369 11 1 -0.000213246 0.000005735 -0.000044528 12 6 -0.001963955 0.000013218 -0.000111336 13 1 -0.000118227 -0.000006590 0.000029315 14 1 -0.000213273 -0.000005372 -0.000044571 15 1 0.000009245 -0.000017681 -0.000099788 16 1 0.000009293 0.000017635 -0.000099687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963955 RMS 0.000515401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009679418 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.73614 # 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 0.667754 1.501805 0.597921 2 6 0 0.665460 -1.502918 0.597717 3 6 0 1.346403 0.723467 -0.249819 4 1 0 1.969036 1.182646 -1.038989 5 6 0 1.345286 -0.725503 -0.249927 6 1 0 1.967189 -1.185525 -1.039181 7 1 0 0.702563 -2.598302 0.536970 8 1 0 0.706550 2.597139 0.537338 9 6 0 -1.918517 -0.662081 -0.362449 10 1 0 -1.499391 -1.256192 -1.185582 11 1 0 -2.333252 -1.255090 0.463635 12 6 0 -1.917274 0.665086 -0.362925 13 1 0 -1.497041 1.257818 -1.186486 14 1 0 -2.330893 1.259465 0.462734 15 1 0 0.030930 -1.104334 1.400226 16 1 0 0.032589 1.104080 1.400353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004724 0.000000 3 C 1.336053 2.477659 0.000000 4 H 2.115342 3.404464 1.105127 0.000000 5 C 2.477659 1.336053 1.448970 2.157016 0.000000 6 H 3.404464 2.115342 2.157016 2.368172 1.105127 7 H 4.100707 1.097694 3.473861 4.287559 2.130651 8 H 1.097694 4.100707 2.130651 2.465658 3.473862 9 C 3.506210 2.881988 3.548539 4.355892 3.266357 10 H 3.934965 2.815601 3.590717 4.242571 3.041261 11 H 4.077320 3.011921 4.238345 5.168184 3.784346 12 C 2.881960 3.506221 3.266159 3.978485 3.548352 13 H 2.816022 3.934648 3.041061 3.470029 3.590199 14 H 3.011460 4.077635 3.783852 4.555268 4.238192 15 H 2.800213 1.097960 2.791769 3.864751 2.143372 16 H 1.097959 2.800212 2.143371 3.115508 2.791767 6 7 8 9 10 6 H 0.000000 7 H 2.465657 0.000000 8 H 4.287560 5.195442 0.000000 9 C 3.978777 3.380527 4.280550 0.000000 10 H 3.470390 3.101136 4.762645 1.098263 0.000000 11 H 4.555995 3.320508 4.907698 1.098216 1.848037 12 C 4.355587 4.280544 3.380497 1.327168 2.131361 13 H 4.241758 4.762166 3.101801 2.131359 2.514011 14 H 5.167904 4.908129 3.319789 2.131507 3.120396 15 H 3.115509 1.851551 3.860303 2.665136 3.008545 16 H 3.864750 3.860301 1.851551 3.167587 3.821636 11 12 13 14 15 11 H 0.000000 12 C 2.131505 0.000000 13 H 3.120393 1.098263 0.000000 14 H 2.514556 1.098216 1.848037 0.000000 15 H 2.547408 3.167814 3.821719 3.470540 0.000000 16 H 3.469918 2.665301 3.009176 2.547415 2.208414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766287 2.6609630 1.8639185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8509727005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797062888634E-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=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645317 0.000008735 -0.000219696 2 6 0.000645350 -0.000009850 -0.000219844 3 6 0.001267528 0.000017087 0.000316841 4 1 0.000152797 -0.000009866 0.000095781 5 6 0.001267756 -0.000019158 0.000316932 6 1 0.000152858 0.000009640 0.000095855 7 1 0.000073735 0.000001661 -0.000004440 8 1 0.000073696 -0.000001777 -0.000004446 9 6 -0.001835606 -0.000012753 -0.000073476 10 1 -0.000106433 0.000008101 0.000036773 11 1 -0.000203824 0.000007137 -0.000046385 12 6 -0.001835732 0.000015796 -0.000073781 13 1 -0.000106470 -0.000007917 0.000036718 14 1 -0.000203861 -0.000006799 -0.000046431 15 1 0.000006424 -0.000017348 -0.000105246 16 1 0.000006465 0.000017310 -0.000105153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835732 RMS 0.000485361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011580874 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98558 # 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 0.674281 1.502111 0.595407 2 6 0 0.671987 -1.503235 0.595201 3 6 0 1.359665 0.723482 -0.246504 4 1 0 1.990229 1.182441 -1.029519 5 6 0 1.358550 -0.725539 -0.246611 6 1 0 1.988390 -1.185353 -1.029706 7 1 0 0.711510 -2.598616 0.535878 8 1 0 0.715493 2.597438 0.536247 9 6 0 -1.937455 -0.662012 -0.363054 10 1 0 -1.510936 -1.256187 -1.182359 11 1 0 -2.359246 -1.254972 0.459499 12 6 0 -1.936215 0.665048 -0.363533 13 1 0 -1.508590 1.257832 -1.183270 14 1 0 -2.356891 1.259392 0.458593 15 1 0 0.028201 -1.104907 1.390462 16 1 0 0.029866 1.104656 1.390594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005347 0.000000 3 C 1.335975 2.477830 0.000000 4 H 2.115252 3.404458 1.105155 0.000000 5 C 2.477830 1.335975 1.449021 2.156931 0.000000 6 H 3.404458 2.115252 2.156931 2.367794 1.105155 7 H 4.101328 1.097698 3.473984 4.287422 2.130579 8 H 1.097698 4.101328 2.130580 2.465521 3.473984 9 C 3.524662 2.904323 3.578292 4.390089 3.298672 10 H 3.942567 2.825934 3.610438 4.269476 3.064500 11 H 4.101496 3.044408 4.271185 5.203470 3.821112 12 C 2.904295 3.524676 3.298474 4.015992 3.578111 13 H 2.826357 3.942254 3.064302 3.503007 3.609928 14 H 3.043951 4.101813 3.820621 4.595416 4.271037 15 H 2.801084 1.097982 2.792035 3.864948 2.143305 16 H 1.097982 2.801083 2.143304 3.115449 2.792034 6 7 8 9 10 6 H 0.000000 7 H 2.465521 0.000000 8 H 4.287422 5.196056 0.000000 9 C 4.016288 3.402283 4.297777 0.000000 10 H 3.503370 3.113474 4.770851 1.098282 0.000000 11 H 4.596142 3.352724 4.929602 1.098228 1.848061 12 C 4.389794 4.297778 3.402248 1.327061 2.131310 13 H 4.268677 4.770378 3.114134 2.131309 2.514020 14 H 5.203199 4.930039 3.352005 2.131390 3.120337 15 H 3.115450 1.851592 3.861271 2.671100 3.001871 16 H 3.864947 3.861270 1.851592 3.172814 3.816771 11 12 13 14 15 11 H 0.000000 12 C 2.131388 0.000000 13 H 3.120335 1.098282 0.000000 14 H 2.514366 1.098228 1.848061 0.000000 15 H 2.566927 3.173038 3.816851 3.485248 0.000000 16 H 3.484629 2.671272 3.002513 2.566940 2.209564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836431 2.6180603 1.8409865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6160808961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794481783006E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576407 -0.000001224 -0.000251655 2 6 0.000576426 0.000000241 -0.000251804 3 6 0.001220576 0.000021786 0.000317338 4 1 0.000146232 -0.000010624 0.000099510 5 6 0.001220742 -0.000023781 0.000317407 6 1 0.000146282 0.000010405 0.000099575 7 1 0.000065002 0.000001857 -0.000008181 8 1 0.000064972 -0.000001960 -0.000008182 9 6 -0.001721647 -0.000016134 -0.000041819 10 1 -0.000095671 0.000009834 0.000044893 11 1 -0.000195579 0.000008942 -0.000049773 12 6 -0.001721811 0.000018975 -0.000042123 13 1 -0.000095716 -0.000009660 0.000044837 14 1 -0.000195625 -0.000008628 -0.000049821 15 1 0.000004687 -0.000017229 -0.000110142 16 1 0.000004723 0.000017200 -0.000110059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721811 RMS 0.000458872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013800371 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.23503 # 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 0.680402 1.502387 0.592471 2 6 0 0.678107 -1.503522 0.592263 3 6 0 1.373126 0.723493 -0.243051 4 1 0 2.011995 1.182251 -1.019460 5 6 0 1.372013 -0.725572 -0.243156 6 1 0 2.010163 -1.185197 -1.019643 7 1 0 0.719853 -2.598897 0.534292 8 1 0 0.723833 2.597705 0.534661 9 6 0 -1.956161 -0.661949 -0.363364 10 1 0 -1.521458 -1.256180 -1.178346 11 1 0 -2.385900 -1.254864 0.455115 12 6 0 -1.954923 0.665016 -0.363847 13 1 0 -1.519118 1.257840 -1.179264 14 1 0 -2.383549 1.259330 0.454203 15 1 0 0.024844 -1.105438 1.379915 16 1 0 0.026515 1.105191 1.380053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005911 0.000000 3 C 1.335905 2.477983 0.000000 4 H 2.115171 3.404451 1.105180 0.000000 5 C 2.477983 1.335904 1.449065 2.156852 0.000000 6 H 3.404451 2.115171 2.156852 2.367448 1.105180 7 H 4.101887 1.097702 3.474091 4.287290 2.130514 8 H 1.097702 4.101887 2.130514 2.465393 3.474091 9 C 3.542518 2.925891 3.608058 4.424681 3.330952 10 H 3.948883 2.834488 3.629394 4.296101 3.086795 11 H 4.125956 3.077138 4.304836 5.239789 3.858711 12 C 2.925863 3.542535 3.330755 4.053863 3.607881 13 H 2.834913 3.948573 3.086600 3.535535 3.628892 14 H 3.076685 4.126275 3.858225 4.636640 4.304694 15 H 2.801888 1.098007 2.792288 3.865138 2.143251 16 H 1.098006 2.801887 2.143250 3.115402 2.792287 6 7 8 9 10 6 H 0.000000 7 H 2.465393 0.000000 8 H 4.287290 5.196604 0.000000 9 C 4.054161 3.423245 4.314414 0.000000 10 H 3.535898 3.124019 4.777882 1.098305 0.000000 11 H 4.637364 3.385025 4.951673 1.098241 1.848096 12 C 4.424395 4.314419 3.423206 1.326966 2.131266 13 H 4.295315 4.777414 3.124677 2.131265 2.514021 14 H 5.239527 4.952114 3.384309 2.131288 3.120289 15 H 3.115403 1.851631 3.862164 2.675833 2.993071 16 H 3.865137 3.862163 1.851631 3.176994 3.810210 11 12 13 14 15 11 H 0.000000 12 C 2.131286 0.000000 13 H 3.120287 1.098304 0.000000 14 H 2.514195 1.098241 1.848096 0.000000 15 H 2.586362 3.177214 3.810288 3.499918 0.000000 16 H 3.499302 2.676011 2.993724 2.586381 2.210630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915121 2.5767152 1.8185781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3889466373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792028149640E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-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 0.000517619 -0.000010082 -0.000278972 2 6 0.000517623 0.000009213 -0.000279120 3 6 0.001174428 0.000026415 0.000317349 4 1 0.000139452 -0.000011395 0.000102898 5 6 0.001174535 -0.000028336 0.000317396 6 1 0.000139492 0.000011183 0.000102953 7 1 0.000057648 0.000002079 -0.000011248 8 1 0.000057627 -0.000002170 -0.000011246 9 6 -0.001618894 -0.000020328 -0.000014515 10 1 -0.000085846 0.000012100 0.000054088 11 1 -0.000188137 0.000011265 -0.000054839 12 6 -0.001619095 0.000022986 -0.000014815 13 1 -0.000085899 -0.000011933 0.000054032 14 1 -0.000188192 -0.000010977 -0.000054889 15 1 0.000003803 -0.000017234 -0.000114571 16 1 0.000003836 0.000017212 -0.000114500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619095 RMS 0.000435155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016420564 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.48448 # 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 0.686142 1.502639 0.589133 2 6 0 0.683846 -1.503784 0.588923 3 6 0 1.386741 0.723501 -0.239468 4 1 0 2.034242 1.182073 -1.008837 5 6 0 1.385629 -0.725601 -0.239573 6 1 0 2.032416 -1.185055 -1.009017 7 1 0 0.727649 -2.599150 0.532247 8 1 0 0.731628 2.597945 0.532617 9 6 0 -1.974620 -0.661892 -0.363390 10 1 0 -1.530817 -1.256169 -1.173455 11 1 0 -2.413299 -1.254767 0.450383 12 6 0 -1.973385 0.664989 -0.363876 13 1 0 -1.528482 1.257844 -1.174380 14 1 0 -2.410954 1.259277 0.449464 15 1 0 0.020909 -1.105931 1.368607 16 1 0 0.022585 1.105690 1.368748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006424 0.000000 3 C 1.335842 2.478122 0.000000 4 H 2.115098 3.404443 1.105204 0.000000 5 C 2.478122 1.335842 1.449102 2.156777 0.000000 6 H 3.404443 2.115098 2.156777 2.367129 1.105204 7 H 4.102393 1.097706 3.474184 4.287164 2.130453 8 H 1.097706 4.102393 2.130453 2.465274 3.474184 9 C 3.559796 2.946714 3.637776 4.459572 3.363133 10 H 3.953814 2.841131 3.647405 4.322241 3.107940 11 H 4.150792 3.110227 4.339325 5.277133 3.897167 12 C 2.946688 3.559815 3.362937 4.091995 3.637605 13 H 2.841560 3.953508 3.107749 3.567373 3.646911 14 H 3.109781 4.151114 3.896687 4.678928 4.339189 15 H 2.802633 1.098034 2.792529 3.865322 2.143211 16 H 1.098034 2.802632 2.143210 3.115367 2.792528 6 7 8 9 10 6 H 0.000000 7 H 2.465274 0.000000 8 H 4.287164 5.197096 0.000000 9 C 4.092294 3.443457 4.330489 0.000000 10 H 3.567734 3.132680 4.783673 1.098332 0.000000 11 H 4.679646 3.417547 4.974004 1.098256 1.848142 12 C 4.459295 4.330500 3.443416 1.326882 2.131228 13 H 4.321469 4.783211 3.133338 2.131227 2.514014 14 H 5.276880 4.974449 3.416836 2.131199 3.120253 15 H 3.115368 1.851670 3.862990 2.679388 2.982030 16 H 3.865320 3.862989 1.851670 3.180169 3.801872 11 12 13 14 15 11 H 0.000000 12 C 2.131198 0.000000 13 H 3.120251 1.098331 0.000000 14 H 2.514045 1.098256 1.848142 0.000000 15 H 2.605888 3.180387 3.801950 3.514682 0.000000 16 H 3.514069 2.679571 2.982693 2.605913 2.211621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002152 2.5368938 1.7967010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1696332155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789688225987E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466652 -0.000018175 -0.000302860 2 6 0.000466641 0.000017406 -0.000303006 3 6 0.001129245 0.000030959 0.000316998 4 1 0.000132535 -0.000012168 0.000106007 5 6 0.001129294 -0.000032807 0.000317025 6 1 0.000132566 0.000011962 0.000106050 7 1 0.000051333 0.000002316 -0.000013825 8 1 0.000051320 -0.000002398 -0.000013819 9 6 -0.001525092 -0.000025630 0.000009570 10 1 -0.000076991 0.000015054 0.000064765 11 1 -0.000181137 0.000014260 -0.000061832 12 6 -0.001525328 0.000028123 0.000009277 13 1 -0.000077053 -0.000014889 0.000064709 14 1 -0.000181201 -0.000013998 -0.000061884 15 1 0.000003592 -0.000017313 -0.000118616 16 1 0.000003622 0.000017298 -0.000118558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525328 RMS 0.000413675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019579605 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.73393 # 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 0.691522 1.502868 0.585405 2 6 0 0.689225 -1.504022 0.585194 3 6 0 1.400464 0.723506 -0.235764 4 1 0 2.056887 1.181908 -0.997670 5 6 0 1.399353 -0.725628 -0.235869 6 1 0 2.055065 -1.184926 -0.997849 7 1 0 0.734938 -2.599378 0.529770 8 1 0 0.738916 2.598160 0.530142 9 6 0 -1.992812 -0.661840 -0.363138 10 1 0 -1.538856 -1.256153 -1.167575 11 1 0 -2.441539 -1.254679 0.445188 12 6 0 -1.991581 0.664967 -0.363628 13 1 0 -1.536529 1.257842 -1.168506 14 1 0 -2.439202 1.259236 0.444263 15 1 0 0.016439 -1.106388 1.356551 16 1 0 0.018119 1.106153 1.356696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006891 0.000000 3 C 1.335785 2.478248 0.000000 4 H 2.115033 3.404435 1.105226 0.000000 5 C 2.478248 1.335785 1.449135 2.156708 0.000000 6 H 3.404435 2.115033 2.156708 2.366835 1.105226 7 H 4.102852 1.097709 3.474266 4.287044 2.130396 8 H 1.097709 4.102853 2.130396 2.465163 3.474266 9 C 3.576499 2.966804 3.667387 4.494675 3.395151 10 H 3.957237 2.845696 3.664277 4.347687 3.127716 11 H 4.176098 3.143797 4.374688 5.315509 3.936520 12 C 2.966780 3.576520 3.394959 4.130294 3.667221 13 H 2.846130 3.956935 3.127531 3.598276 3.663792 14 H 3.143359 4.176423 3.936048 4.722283 4.374559 15 H 2.803323 1.098064 2.792759 3.865499 2.143183 16 H 1.098064 2.803322 2.143181 3.115342 2.792758 6 7 8 9 10 6 H 0.000000 7 H 2.465163 0.000000 8 H 4.287044 5.197539 0.000000 9 C 4.130591 3.462941 4.346020 0.000000 10 H 3.598632 3.139327 4.788134 1.098364 0.000000 11 H 4.722994 3.450417 4.996687 1.098274 1.848200 12 C 4.494406 4.346034 3.462900 1.326808 2.131196 13 H 4.346928 4.787677 3.139985 2.131194 2.513997 14 H 5.315265 4.997136 3.449714 2.131124 3.120228 15 H 3.115343 1.851709 3.863755 2.681799 2.968600 16 H 3.865498 3.863754 1.851709 3.182369 3.791650 11 12 13 14 15 11 H 0.000000 12 C 2.131124 0.000000 13 H 3.120227 1.098363 0.000000 14 H 2.513916 1.098274 1.848200 0.000000 15 H 2.625686 3.182587 3.791729 3.529677 0.000000 16 H 3.529064 2.681987 2.969274 2.625718 2.212542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097477 2.4985720 1.7753651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9582970174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787450410034E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-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 0.000421878 -0.000025689 -0.000324210 2 6 0.000421858 0.000025009 -0.000324349 3 6 0.001085118 0.000035416 0.000316392 4 1 0.000125536 -0.000012936 0.000108877 5 6 0.001085109 -0.000037193 0.000316395 6 1 0.000125560 0.000012736 0.000108907 7 1 0.000045819 0.000002560 -0.000016047 8 1 0.000045814 -0.000002634 -0.000016038 9 6 -0.001438621 -0.000032394 0.000031249 10 1 -0.000069249 0.000018891 0.000077390 11 1 -0.000174204 0.000018119 -0.000071102 12 6 -0.001438887 0.000034734 0.000030966 13 1 -0.000069322 -0.000018722 0.000077335 14 1 -0.000174279 -0.000017888 -0.000071155 15 1 0.000003919 -0.000017437 -0.000122327 16 1 0.000003950 0.000017429 -0.000122282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438887 RMS 0.000394075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023478892 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.98338 # 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 0.696554 1.503076 0.581299 2 6 0 0.694256 -1.504238 0.581086 3 6 0 1.414254 0.723509 -0.231948 4 1 0 2.079851 1.181755 -0.985979 5 6 0 1.413143 -0.725654 -0.232053 6 1 0 2.078031 -1.184809 -0.986156 7 1 0 0.741747 -2.599583 0.526880 8 1 0 0.745726 2.598354 0.527254 9 6 0 -2.010713 -0.661793 -0.362612 10 1 0 -1.545410 -1.256134 -1.160571 11 1 0 -2.470723 -1.254601 0.439399 12 6 0 -2.009487 0.664949 -0.363105 13 1 0 -1.543090 1.257834 -1.161509 14 1 0 -2.468393 1.259205 0.438467 15 1 0 0.011474 -1.106811 1.343763 16 1 0 0.013157 1.106584 1.343911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.007315 0.000000 3 C 1.335735 2.478362 0.000000 4 H 2.114974 3.404427 1.105247 0.000000 5 C 2.478362 1.335735 1.449163 2.156643 0.000000 6 H 3.404427 2.114974 2.156643 2.366565 1.105247 7 H 4.103268 1.097713 3.474338 4.286931 2.130343 8 H 1.097713 4.103269 2.130343 2.465059 3.474338 9 C 3.592620 2.986158 3.696828 4.529897 3.426940 10 H 3.959009 2.847986 3.679801 4.372219 3.145885 11 H 4.201971 3.177968 4.410971 5.354928 3.976814 12 C 2.986136 3.592644 3.426752 4.168662 3.696667 13 H 2.848426 3.958712 3.145707 3.627989 3.679325 14 H 3.177541 4.202298 3.976352 4.766715 4.410849 15 H 2.803961 1.098097 2.792978 3.865671 2.143165 16 H 1.098096 2.803960 2.143164 3.115327 2.792977 6 7 8 9 10 6 H 0.000000 7 H 2.465059 0.000000 8 H 4.286931 5.197938 0.000000 9 C 4.168955 3.481705 4.361006 0.000000 10 H 3.628337 3.143793 4.791152 1.098402 0.000000 11 H 4.767414 3.483761 5.019813 1.098295 1.848273 12 C 4.529636 4.361024 3.481665 1.326742 2.131169 13 H 4.371473 4.790700 3.144455 2.131167 2.513969 14 H 5.354692 5.020265 3.483069 2.131063 3.120216 15 H 3.115328 1.851746 3.864461 2.683095 2.952605 16 H 3.865670 3.864460 1.851746 3.183619 3.779418 11 12 13 14 15 11 H 0.000000 12 C 2.131062 0.000000 13 H 3.120215 1.098402 0.000000 14 H 2.513807 1.098295 1.848272 0.000000 15 H 2.645943 3.183837 3.779498 3.545044 0.000000 16 H 3.544432 2.683288 2.953289 2.645981 2.213395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201149 2.4617357 1.7545834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7551840954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785304427497E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382189 -0.000032720 -0.000343623 2 6 0.000382163 0.000032118 -0.000343752 3 6 0.001042095 0.000039771 0.000315585 4 1 0.000118501 -0.000013690 0.000111517 5 6 0.001042032 -0.000041480 0.000315566 6 1 0.000118521 0.000013496 0.000111534 7 1 0.000040942 0.000002804 -0.000018013 8 1 0.000040944 -0.000002870 -0.000018001 9 6 -0.001358363 -0.000041056 0.000051083 10 1 -0.000062895 0.000023857 0.000092486 11 1 -0.000166904 0.000023085 -0.000083097 12 6 -0.001358652 0.000043254 0.000050813 13 1 -0.000062978 -0.000023680 0.000092432 14 1 -0.000166989 -0.000022887 -0.000083150 15 1 0.000004681 -0.000017581 -0.000125705 16 1 0.000004712 0.000017579 -0.000125676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358652 RMS 0.000376136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028388255 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 7.23282 # 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 0.701248 1.503265 0.576822 2 6 0 0.698948 -1.504434 0.576607 3 6 0 1.428068 0.723510 -0.228027 4 1 0 2.103052 1.181612 -0.973786 5 6 0 1.426958 -0.725678 -0.228133 6 1 0 2.101233 -1.184704 -0.973963 7 1 0 0.748096 -2.599767 0.523590 8 1 0 0.752077 2.598528 0.523966 9 6 0 -2.028295 -0.661750 -0.361813 10 1 0 -1.550301 -1.256109 -1.152287 11 1 0 -2.500953 -1.254534 0.432863 12 6 0 -2.027073 0.664935 -0.362310 13 1 0 -1.547991 1.257819 -1.153232 14 1 0 -2.498633 1.259184 0.431924 15 1 0 0.006057 -1.107200 1.330264 16 1 0 0.007742 1.106982 1.330413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.007700 0.000000 3 C 1.335690 2.478465 0.000000 4 H 2.114923 3.404419 1.105267 0.000000 5 C 2.478465 1.335690 1.449188 2.156584 0.000000 6 H 3.404419 2.114923 2.156584 2.366316 1.105267 7 H 4.103644 1.097716 3.474401 4.286824 2.130294 8 H 1.097716 4.103644 2.130294 2.464964 3.474401 9 C 3.608147 3.004764 3.726029 4.565142 3.458429 10 H 3.958969 2.847782 3.693756 4.395604 3.162197 11 H 4.228506 3.212862 4.448218 5.395398 4.018095 12 C 3.004746 3.608174 3.458246 4.206993 3.725874 13 H 2.848229 3.958677 3.162028 3.656245 3.693290 14 H 3.212446 4.228835 4.017644 4.812228 4.448102 15 H 2.804548 1.098131 2.793186 3.865836 2.143156 16 H 1.098131 2.804547 2.143155 3.115321 2.793184 6 7 8 9 10 6 H 0.000000 7 H 2.464964 0.000000 8 H 4.286824 5.198297 0.000000 9 C 4.207281 3.499743 4.375441 0.000000 10 H 3.656583 3.145888 4.792598 1.098449 0.000000 11 H 4.812915 3.517699 5.043470 1.098321 1.848362 12 C 4.564887 4.375461 3.499706 1.326685 2.131147 13 H 4.394871 4.792152 3.146555 2.131145 2.513929 14 H 5.395171 5.043923 3.517020 2.131015 3.120218 15 H 3.115322 1.851784 3.865111 2.683307 2.933851 16 H 3.865835 3.865110 1.851784 3.183942 3.765036 11 12 13 14 15 11 H 0.000000 12 C 2.131014 0.000000 13 H 3.120216 1.098449 0.000000 14 H 2.513719 1.098321 1.848362 0.000000 15 H 2.666858 3.184161 3.765120 3.560935 0.000000 16 H 3.560323 2.683503 2.934545 2.666902 2.214182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313271 2.4263798 1.7343721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5606177214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783240780618E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346880 -0.000039285 -0.000361432 2 6 0.000346854 0.000038752 -0.000361544 3 6 0.001000206 0.000043983 0.000314568 4 1 0.000111483 -0.000014413 0.000113892 5 6 0.001000091 -0.000045624 0.000314524 6 1 0.000111498 0.000014222 0.000113892 7 1 0.000036591 0.000003038 -0.000019789 8 1 0.000036599 -0.000003097 -0.000019773 9 6 -0.001283584 -0.000052119 0.000069415 10 1 -0.000058358 0.000030243 0.000110613 11 1 -0.000158716 0.000029442 -0.000098337 12 6 -0.001283885 0.000054188 0.000069163 13 1 -0.000058453 -0.000030051 0.000110563 14 1 -0.000158813 -0.000029283 -0.000098390 15 1 0.000005788 -0.000017710 -0.000128687 16 1 0.000005819 0.000017714 -0.000128678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283885 RMS 0.000359740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034638203 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.48227 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705614 1.503434 0.571986 2 6 0 0.703312 -1.504611 0.571770 3 6 0 1.441861 0.723511 -0.224014 4 1 0 2.126399 1.181479 -0.961122 5 6 0 1.440750 -0.725700 -0.224121 6 1 0 2.124578 -1.184610 -0.961302 7 1 0 0.753999 -2.599932 0.519912 8 1 0 0.757982 2.598684 0.520291 9 6 0 -2.045525 -0.661711 -0.360743 10 1 0 -1.553359 -1.256078 -1.142546 11 1 0 -2.532327 -1.254476 0.425404 12 6 0 -2.044309 0.664923 -0.361243 13 1 0 -1.551059 1.257796 -1.143498 14 1 0 -2.530017 1.259174 0.424459 15 1 0 0.000239 -1.107554 1.316086 16 1 0 0.001925 1.107346 1.316235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008046 0.000000 3 C 1.335649 2.478559 0.000000 4 H 2.114877 3.404411 1.105285 0.000000 5 C 2.478559 1.335649 1.449211 2.156529 0.000000 6 H 3.404411 2.114877 2.156529 2.366090 1.105285 7 H 4.103982 1.097719 3.474457 4.286725 2.130248 8 H 1.097719 4.103982 2.130248 2.464877 3.474457 9 C 3.623065 3.022610 3.754916 4.600299 3.489537 10 H 3.956954 2.844858 3.705916 4.417603 3.176396 11 H 4.255798 3.248592 4.486462 5.436916 4.060397 12 C 3.022597 3.623095 3.489361 4.245172 3.754766 13 H 2.845311 3.956669 3.176237 3.682768 3.705460 14 H 3.248190 4.256129 4.059959 4.858815 4.486354 15 H 2.805085 1.098167 2.793382 3.865993 2.143156 16 H 1.098167 2.805084 2.143155 3.115324 2.793380 6 7 8 9 10 6 H 0.000000 7 H 2.464877 0.000000 8 H 4.286725 5.198618 0.000000 9 C 4.245451 3.517043 4.389311 0.000000 10 H 3.683093 3.145411 4.792339 1.098507 0.000000 11 H 4.859485 3.552340 5.067739 1.098351 1.848472 12 C 4.600050 4.389332 3.517011 1.326635 2.131130 13 H 4.416882 4.791898 3.146084 2.131128 2.513876 14 H 5.436697 5.068193 3.551677 2.130979 3.120234 15 H 3.115325 1.851820 3.865704 2.682477 2.912147 16 H 3.865992 3.865703 1.851820 3.183374 3.748372 11 12 13 14 15 11 H 0.000000 12 C 2.130979 0.000000 13 H 3.120233 1.098506 0.000000 14 H 2.513652 1.098351 1.848472 0.000000 15 H 2.688640 3.183596 3.748461 3.577513 0.000000 16 H 3.576900 2.682674 2.912847 2.688689 2.214902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433924 2.3925041 1.7147499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3749613183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781250354115E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315588 -0.000045333 -0.000377682 2 6 0.000315568 0.000044857 -0.000377771 3 6 0.000959460 0.000047959 0.000313247 4 1 0.000104541 -0.000015074 0.000115903 5 6 0.000959297 -0.000049532 0.000313175 6 1 0.000104553 0.000014887 0.000115884 7 1 0.000032699 0.000003251 -0.000021418 8 1 0.000032711 -0.000003305 -0.000021398 9 6 -0.001213882 -0.000066133 0.000086382 10 1 -0.000056233 0.000038366 0.000132304 11 1 -0.000149007 0.000037501 -0.000117357 12 6 -0.001214183 0.000068083 0.000086153 13 1 -0.000056341 -0.000038150 0.000132260 14 1 -0.000149117 -0.000037387 -0.000117406 15 1 0.000007155 -0.000017781 -0.000131130 16 1 0.000007189 0.000017793 -0.000131145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214183 RMS 0.000344857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042587861 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.73171 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709665 1.503586 0.566810 2 6 0 0.707362 -1.504769 0.566594 3 6 0 1.455582 0.723510 -0.219923 4 1 0 2.149786 1.181357 -0.948036 5 6 0 1.454469 -0.725722 -0.220030 6 1 0 2.147961 -1.184526 -0.948219 7 1 0 0.759468 -2.600079 0.515860 8 1 0 0.763455 2.598823 0.516242 9 6 0 -2.062371 -0.661675 -0.359407 10 1 0 -1.554432 -1.256039 -1.131157 11 1 0 -2.564922 -1.254430 0.416825 12 6 0 -2.061160 0.664915 -0.359911 13 1 0 -1.552143 1.257764 -1.132114 14 1 0 -2.562624 1.259176 0.415874 15 1 0 -0.005910 -1.107875 1.301286 16 1 0 -0.004226 1.107679 1.301433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008356 0.000000 3 C 1.335612 2.478642 0.000000 4 H 2.114838 3.404403 1.105302 0.000000 5 C 2.478642 1.335612 1.449232 2.156480 0.000000 6 H 3.404403 2.114838 2.156480 2.365884 1.105302 7 H 4.104284 1.097722 3.474506 4.286634 2.130205 8 H 1.097722 4.104284 2.130205 2.464798 3.474506 9 C 3.637364 3.039689 3.783410 4.635247 3.520184 10 H 3.952817 2.839003 3.716066 4.437979 3.188240 11 H 4.283932 3.285262 4.525721 5.479450 4.103733 12 C 3.039680 3.637396 3.520015 4.283068 3.783264 13 H 2.839462 3.952538 3.188092 3.707290 3.715620 14 H 3.284874 4.284264 4.103311 4.906436 4.525620 15 H 2.805572 1.098205 2.793565 3.866143 2.143164 16 H 1.098205 2.805571 2.143163 3.115334 2.793564 6 7 8 9 10 6 H 0.000000 7 H 2.464798 0.000000 8 H 4.286634 5.198903 0.000000 9 C 4.283336 3.533593 4.402602 0.000000 10 H 3.707600 3.142171 4.790249 1.098576 0.000000 11 H 4.907087 3.587778 5.092695 1.098387 1.848606 12 C 4.635002 4.402624 3.533567 1.326590 2.131117 13 H 4.437270 4.789814 3.142851 2.131116 2.513805 14 H 5.479238 5.093147 3.587134 2.130958 3.120267 15 H 3.115335 1.851856 3.866242 2.680677 2.887326 16 H 3.866141 3.866241 1.851856 3.181975 3.729316 11 12 13 14 15 11 H 0.000000 12 C 2.130958 0.000000 13 H 3.120266 1.098575 0.000000 14 H 2.513607 1.098387 1.848605 0.000000 15 H 2.711511 3.182202 3.729413 3.594951 0.000000 16 H 3.594337 2.680873 2.888032 2.711562 2.215555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563086 2.3601055 1.6957352 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1985580283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779324271892E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288252 -0.000050723 -0.000392104 2 6 0.000288251 0.000050293 -0.000392158 3 6 0.000919855 0.000051550 0.000311420 4 1 0.000097755 -0.000015630 0.000117384 5 6 0.000919638 -0.000053055 0.000311310 6 1 0.000097767 0.000015444 0.000117340 7 1 0.000029232 0.000003429 -0.000022913 8 1 0.000029250 -0.000003478 -0.000022892 9 6 -0.001149143 -0.000083619 0.000101912 10 1 -0.000057280 0.000048524 0.000157948 11 1 -0.000137027 0.000047564 -0.000140596 12 6 -0.001149422 0.000085461 0.000101711 13 1 -0.000057403 -0.000048276 0.000157915 14 1 -0.000137151 -0.000047503 -0.000140638 15 1 0.000008696 -0.000017736 -0.000132797 16 1 0.000008732 0.000017755 -0.000132841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149422 RMS 0.000331523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052552075 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.98115 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713423 1.503721 0.561324 2 6 0 0.711119 -1.504909 0.561107 3 6 0 1.469178 0.723508 -0.215771 4 1 0 2.173091 1.181245 -0.934595 5 6 0 1.468063 -0.725743 -0.215880 6 1 0 2.171260 -1.184453 -0.934785 7 1 0 0.764521 -2.600209 0.511455 8 1 0 0.768514 2.598945 0.511841 9 6 0 -2.078807 -0.661643 -0.357819 10 1 0 -1.553417 -1.255991 -1.117931 11 1 0 -2.598785 -1.254396 0.406911 12 6 0 -2.077602 0.664909 -0.358325 13 1 0 -1.551138 1.257721 -1.118892 14 1 0 -2.596499 1.259189 0.405954 15 1 0 -0.012295 -1.108162 1.285954 16 1 0 -0.010614 1.107977 1.286096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008631 0.000000 3 C 1.335579 2.478717 0.000000 4 H 2.114804 3.404395 1.105316 0.000000 5 C 2.478717 1.335580 1.449252 2.156436 0.000000 6 H 3.404395 2.114803 2.156436 2.365699 1.105316 7 H 4.104551 1.097724 3.474550 4.286551 2.130167 8 H 1.097724 4.104551 2.130167 2.464728 3.474549 9 C 3.651051 3.056012 3.811432 4.669854 3.550287 10 H 3.946450 2.830062 3.724028 4.456522 3.197530 11 H 4.312978 3.322951 4.565979 5.522933 4.148083 12 C 3.056007 3.651086 3.550127 4.320541 3.811291 13 H 2.830527 3.946179 3.197393 3.729571 3.723591 14 H 3.322578 4.313310 4.147677 4.955011 4.565884 15 H 2.806009 1.098244 2.793735 3.866282 2.143177 16 H 1.098243 2.806008 2.143176 3.115350 2.793734 6 7 8 9 10 6 H 0.000000 7 H 2.464728 0.000000 8 H 4.286551 5.199155 0.000000 9 C 4.320797 3.549393 4.415311 0.000000 10 H 3.729862 3.136026 4.786235 1.098660 0.000000 11 H 4.955640 3.624082 5.118393 1.098429 1.848767 12 C 4.669611 4.415334 3.549374 1.326552 2.131109 13 H 4.455823 4.785805 3.136712 2.131108 2.513712 14 H 5.522725 5.118841 3.623461 2.130950 3.120316 15 H 3.115351 1.851890 3.866724 2.678030 2.859296 16 H 3.866280 3.866723 1.851890 3.179848 3.707820 11 12 13 14 15 11 H 0.000000 12 C 2.130950 0.000000 13 H 3.120315 1.098659 0.000000 14 H 2.513586 1.098429 1.848766 0.000000 15 H 2.735696 3.180083 3.707927 3.613428 0.000000 16 H 3.612811 2.678221 2.860001 2.735747 2.216140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700535 2.3291670 1.6773414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0316327280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777453995369E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265115 -0.000055241 -0.000404053 2 6 0.000265142 0.000054845 -0.000404057 3 6 0.000881347 0.000054542 0.000308750 4 1 0.000091222 -0.000016017 0.000118091 5 6 0.000881081 -0.000055975 0.000308599 6 1 0.000091235 0.000015830 0.000118016 7 1 0.000026189 0.000003556 -0.000024268 8 1 0.000026209 -0.000003602 -0.000024243 9 6 -0.001089515 -0.000104926 0.000115704 10 1 -0.000062367 0.000060911 0.000187579 11 1 -0.000121968 0.000059837 -0.000168205 12 6 -0.001089750 0.000106673 0.000115535 13 1 -0.000062507 -0.000060622 0.000187564 14 1 -0.000122107 -0.000059838 -0.000168235 15 1 0.000010316 -0.000017500 -0.000133348 16 1 0.000010358 0.000017527 -0.000133429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089750 RMS 0.000319822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064705116 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.23058 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716927 1.503838 0.555574 2 6 0 0.714622 -1.505031 0.555357 3 6 0 1.482595 0.723507 -0.211583 4 1 0 2.196174 1.181143 -0.920896 5 6 0 1.481476 -0.725763 -0.211695 6 1 0 2.194333 -1.184391 -0.921095 7 1 0 0.769188 -2.600322 0.506730 8 1 0 0.773186 2.599051 0.507119 9 6 0 -2.094819 -0.661613 -0.356003 10 1 0 -1.550292 -1.255930 -1.102695 11 1 0 -2.633912 -1.254374 0.395440 12 6 0 -2.093620 0.664904 -0.356510 13 1 0 -1.548024 1.257663 -1.103659 14 1 0 -2.631636 1.259214 0.394480 15 1 0 -0.018785 -1.108414 1.270222 16 1 0 -0.017111 1.108241 1.270356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008870 0.000000 3 C 1.335550 2.478782 0.000000 4 H 2.114773 3.404387 1.105329 0.000000 5 C 2.478782 1.335550 1.449271 2.156398 0.000000 6 H 3.404387 2.114773 2.156398 2.365534 1.105329 7 H 4.104784 1.097727 3.474588 4.286477 2.130131 8 H 1.097727 4.104784 2.130131 2.464667 3.474588 9 C 3.664160 3.071627 3.838920 4.703985 3.579781 10 H 3.937824 2.817983 3.729699 4.473074 3.204150 11 H 4.342983 3.361708 4.607181 5.567245 4.193383 12 C 3.071625 3.664197 3.579629 4.357449 3.838781 13 H 2.818450 3.937561 3.204025 3.749437 3.729270 14 H 3.361350 4.343314 4.192993 5.004404 4.607090 15 H 2.806395 1.098282 2.793890 3.866408 2.143195 16 H 1.098282 2.806395 2.143194 3.115370 2.793888 6 7 8 9 10 6 H 0.000000 7 H 2.464667 0.000000 8 H 4.286477 5.199375 0.000000 9 C 4.357689 3.564468 4.427456 0.000000 10 H 3.749709 3.126920 4.780265 1.098759 0.000000 11 H 5.005008 3.661290 5.144869 1.098478 1.848957 12 C 4.703742 4.427477 3.564457 1.326518 2.131103 13 H 4.472382 4.779840 3.127611 2.131102 2.513594 14 H 5.567039 5.145311 3.660692 2.130956 3.120383 15 H 3.115371 1.851921 3.867149 2.674725 2.828076 16 H 3.866407 3.867148 1.851922 3.177152 3.683927 11 12 13 14 15 11 H 0.000000 12 C 2.130956 0.000000 13 H 3.120381 1.098758 0.000000 14 H 2.513590 1.098478 1.848956 0.000000 15 H 2.761419 3.177397 3.684047 3.633122 0.000000 16 H 3.632502 2.674907 2.828775 2.761466 2.216655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845732 2.2996420 1.6595701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8741532093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775631731308E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246686 -0.000058607 -0.000412475 2 6 0.000246753 0.000058230 -0.000412412 3 6 0.000843874 0.000056662 0.000304773 4 1 0.000085054 -0.000016164 0.000117708 5 6 0.000843561 -0.000058019 0.000304570 6 1 0.000085072 0.000015975 0.000117596 7 1 0.000023599 0.000003613 -0.000025435 8 1 0.000023621 -0.000003656 -0.000025407 9 6 -0.001035409 -0.000130038 0.000127208 10 1 -0.000072347 0.000075498 0.000220614 11 1 -0.000103058 0.000074335 -0.000199794 12 6 -0.001035574 0.000131694 0.000127084 13 1 -0.000072508 -0.000075162 0.000220625 14 1 -0.000103217 -0.000074397 -0.000199803 15 1 0.000011924 -0.000016988 -0.000132363 16 1 0.000011971 0.000017025 -0.000132488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035574 RMS 0.000309846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079544523 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.48002 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720235 1.503939 0.549625 2 6 0 0.717930 -1.505136 0.549410 3 6 0 1.495784 0.723505 -0.207387 4 1 0 2.218886 1.181052 -0.907064 5 6 0 1.494661 -0.725784 -0.207502 6 1 0 2.217031 -1.184338 -0.907276 7 1 0 0.773513 -2.600419 0.501730 8 1 0 0.777519 2.599142 0.502124 9 6 0 -2.110421 -0.661585 -0.353997 10 1 0 -1.545162 -1.255853 -1.085331 11 1 0 -2.670230 -1.254365 0.382207 12 6 0 -2.109227 0.664902 -0.354505 13 1 0 -1.542903 1.257590 -1.086296 14 1 0 -2.667965 1.259253 0.381246 15 1 0 -0.025211 -1.108628 1.254271 16 1 0 -0.023547 1.108469 1.254392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009076 0.000000 3 C 1.335522 2.478838 0.000000 4 H 2.114746 3.404378 1.105339 0.000000 5 C 2.478838 1.335522 1.449289 2.156365 0.000000 6 H 3.404378 2.114746 2.156365 2.365391 1.105339 7 H 4.104983 1.097729 3.474621 4.286412 2.130100 8 H 1.097729 4.104983 2.130099 2.464615 3.474621 9 C 3.676771 3.086631 3.865836 4.737520 3.608629 10 H 3.927029 2.802874 3.733095 4.487576 3.208128 11 H 4.373960 3.401539 4.649221 5.612212 4.239513 12 C 3.086631 3.676811 3.608487 4.393665 3.865699 13 H 2.803341 3.926774 3.208013 3.766834 3.732673 14 H 3.401194 4.374289 4.239141 5.054420 4.649134 15 H 2.806728 1.098319 2.794026 3.866520 2.143214 16 H 1.098319 2.806728 2.143213 3.115392 2.794025 6 7 8 9 10 6 H 0.000000 7 H 2.464615 0.000000 8 H 4.286412 5.199563 0.000000 9 C 4.393886 3.578886 4.439086 0.000000 10 H 3.767083 3.114944 4.772405 1.098873 0.000000 11 H 5.054997 3.699394 5.172125 1.098531 1.849175 12 C 4.737273 4.439105 3.578883 1.326488 2.131097 13 H 4.486889 4.771986 3.115638 2.131096 2.513444 14 H 5.612006 5.172558 3.698821 2.130975 3.120463 15 H 3.115392 1.851950 3.867514 2.671044 2.793862 16 H 3.866519 3.867513 1.851950 3.174122 3.657819 11 12 13 14 15 11 H 0.000000 12 C 2.130975 0.000000 13 H 3.120462 1.098872 0.000000 14 H 2.513619 1.098531 1.849174 0.000000 15 H 2.788881 3.174381 3.657955 3.654201 0.000000 16 H 3.653576 2.671210 2.794548 2.788918 2.217098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997718 2.2714343 1.6424011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7256538677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000313 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773851190593E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233705 -0.000060524 -0.000415906 2 6 0.000233822 0.000060151 -0.000415760 3 6 0.000807327 0.000057619 0.000298908 4 1 0.000079354 -0.000015997 0.000115888 5 6 0.000806972 -0.000058896 0.000298646 6 1 0.000079376 0.000015804 0.000115732 7 1 0.000021522 0.000003584 -0.000026334 8 1 0.000021544 -0.000003627 -0.000026303 9 6 -0.000987461 -0.000158279 0.000135623 10 1 -0.000087808 0.000091856 0.000255516 11 1 -0.000079809 0.000090705 -0.000234094 12 6 -0.000987521 0.000159861 0.000135549 13 1 -0.000087992 -0.000091468 0.000255565 14 1 -0.000079990 -0.000090836 -0.000234074 15 1 0.000013453 -0.000016128 -0.000129390 16 1 0.000013507 0.000016175 -0.000129567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987521 RMS 0.000301619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097643563 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.72945 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723433 1.504022 0.543565 2 6 0 0.721128 -1.505224 0.543353 3 6 0 1.508709 0.723503 -0.203216 4 1 0 2.241075 1.180971 -0.893254 5 6 0 1.507582 -0.725804 -0.203335 6 1 0 2.239203 -1.184296 -0.893483 7 1 0 0.777571 -2.600501 0.496521 8 1 0 0.781584 2.599218 0.496919 9 6 0 -2.125665 -0.661560 -0.351858 10 1 0 -1.538291 -1.255759 -1.065805 11 1 0 -2.707590 -1.254370 0.367052 12 6 0 -2.124475 0.664900 -0.352365 13 1 0 -1.536040 1.257498 -1.066767 14 1 0 -2.705334 1.259303 0.366092 15 1 0 -0.031362 -1.108805 1.238331 16 1 0 -0.029714 1.108659 1.238432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009247 0.000000 3 C 1.335496 2.478886 0.000000 4 H 2.114722 3.404368 1.105346 0.000000 5 C 2.478885 1.335496 1.449308 2.156337 0.000000 6 H 3.404368 2.114721 2.156337 2.365268 1.105346 7 H 4.105150 1.097730 3.474651 4.286357 2.130072 8 H 1.097730 4.105150 2.130072 2.464573 3.474651 9 C 3.689023 3.101194 3.892194 4.770372 3.636849 10 H 3.914315 2.785067 3.734401 4.500115 3.209681 11 H 4.405883 3.442400 4.691947 5.657609 4.286303 12 C 3.101193 3.689066 3.636717 4.429099 3.892057 13 H 2.785527 3.914068 3.209574 3.781872 3.733984 14 H 3.442067 4.406208 4.285948 5.104806 4.691860 15 H 2.807006 1.098354 2.794142 3.866613 2.143231 16 H 1.098354 2.807006 2.143231 3.115412 2.794141 6 7 8 9 10 6 H 0.000000 7 H 2.464572 0.000000 8 H 4.286356 5.199721 0.000000 9 C 4.429299 3.592773 4.450303 0.000000 10 H 3.782098 3.100389 4.762854 1.099000 0.000000 11 H 5.105352 3.738339 5.200129 1.098586 1.849417 12 C 4.770118 4.450317 3.592778 1.326461 2.131089 13 H 4.499427 4.762439 3.101082 2.131088 2.513259 14 H 5.657398 5.200551 3.737792 2.131005 3.120554 15 H 3.115413 1.851975 3.867817 2.667364 2.757077 16 H 3.866612 3.867817 1.851975 3.171074 3.629847 11 12 13 14 15 11 H 0.000000 12 C 2.131005 0.000000 13 H 3.120553 1.098999 0.000000 14 H 2.513675 1.098586 1.849416 0.000000 15 H 2.818246 3.171351 3.630003 3.676800 0.000000 16 H 3.676171 2.667505 2.757738 2.818264 2.217465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155031 2.2443792 1.6257828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5850483228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000321 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772108641061E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227035 -0.000060748 -0.000412583 2 6 0.000227216 0.000060359 -0.000412333 3 6 0.000771559 0.000057156 0.000290525 4 1 0.000074185 -0.000015459 0.000112305 5 6 0.000771162 -0.000058347 0.000290190 6 1 0.000074216 0.000015260 0.000112100 7 1 0.000020035 0.000003463 -0.000026840 8 1 0.000020059 -0.000003504 -0.000026805 9 6 -0.000946444 -0.000188090 0.000139946 10 1 -0.000108735 0.000109028 0.000289603 11 1 -0.000052298 0.000108098 -0.000268740 12 6 -0.000946364 0.000189611 0.000139929 13 1 -0.000108949 -0.000108589 0.000289700 14 1 -0.000052504 -0.000108296 -0.000268678 15 1 0.000014881 -0.000014873 -0.000124044 16 1 0.000014943 0.000014931 -0.000124276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946444 RMS 0.000294994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118920612 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.97889 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726636 1.504088 0.537503 2 6 0 0.724333 -1.505294 0.537296 3 6 0 1.521356 0.723502 -0.199103 4 1 0 2.262607 1.180902 -0.879640 5 6 0 1.520223 -0.725824 -0.199228 6 1 0 2.260714 -1.184264 -0.879892 7 1 0 0.781464 -2.600567 0.491188 8 1 0 0.785485 2.599279 0.491592 9 6 0 -2.140652 -0.661535 -0.349660 10 1 0 -1.530132 -1.255646 -1.044208 11 1 0 -2.745760 -1.254387 0.349896 12 6 0 -2.139465 0.664900 -0.350165 13 1 0 -1.527885 1.257389 -1.045164 14 1 0 -2.743510 1.259365 0.348940 15 1 0 -0.036997 -1.108942 1.222668 16 1 0 -0.035367 1.108808 1.222744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009383 0.000000 3 C 1.335471 2.478923 0.000000 4 H 2.114698 3.404356 1.105350 0.000000 5 C 2.478923 1.335471 1.449326 2.156315 0.000000 6 H 3.404356 2.114698 2.156315 2.365167 1.105349 7 H 4.105283 1.097732 3.474677 4.286312 2.130048 8 H 1.097732 4.105283 2.130048 2.464540 3.474677 9 C 3.701124 3.115567 3.918073 4.802514 3.664528 10 H 3.900121 2.765156 3.734007 4.510956 3.209263 11 H 4.438684 3.484196 4.735159 5.703169 4.333536 12 C 3.115562 3.701170 3.664405 4.463725 3.917934 13 H 2.765603 3.899882 3.209163 3.794875 3.733591 14 H 3.483871 4.439004 4.333196 5.155267 4.735070 15 H 2.807225 1.098386 2.794234 3.866686 2.143245 16 H 1.098386 2.807225 2.143245 3.115430 2.794234 6 7 8 9 10 6 H 0.000000 7 H 2.464540 0.000000 8 H 4.286312 5.199848 0.000000 9 C 4.463901 3.606332 4.461266 0.000000 10 H 3.795076 3.083785 4.751970 1.099136 0.000000 11 H 5.155781 3.778025 5.228816 1.098639 1.849670 12 C 4.802248 4.461275 3.606343 1.326435 2.131075 13 H 4.510262 4.751557 3.084473 2.131074 2.513036 14 H 5.702947 5.229222 3.777503 2.131042 3.120646 15 H 3.115430 1.851995 3.868055 2.664161 2.718400 16 H 3.866684 3.868055 1.851996 3.168406 3.600561 11 12 13 14 15 11 H 0.000000 12 C 2.131042 0.000000 13 H 3.120646 1.099135 0.000000 14 H 2.513754 1.098639 1.849669 0.000000 15 H 2.849611 3.168704 3.600740 3.701012 0.000000 16 H 3.700376 2.664268 2.719025 2.849603 2.217750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315660 2.2182300 1.6096240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4504806859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770403988378E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227421 -0.000059159 -0.000400705 2 6 0.000227666 0.000058741 -0.000400336 3 6 0.000736398 0.000055115 0.000279035 4 1 0.000069554 -0.000014527 0.000106734 5 6 0.000735969 -0.000056216 0.000278623 6 1 0.000069596 0.000014321 0.000106479 7 1 0.000019223 0.000003252 -0.000026796 8 1 0.000019244 -0.000003293 -0.000026761 9 6 -0.000913070 -0.000216926 0.000139094 10 1 -0.000134113 0.000125466 0.000319129 11 1 -0.000021514 0.000125102 -0.000300245 12 6 -0.000912828 0.000218398 0.000139137 13 1 -0.000134361 -0.000124983 0.000319281 14 1 -0.000021750 -0.000125357 -0.000300134 15 1 0.000016245 -0.000013233 -0.000116125 16 1 0.000016319 0.000013301 -0.000116409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913070 RMS 0.000289541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138434245 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.22834 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729988 1.504136 0.531563 2 6 0 0.727688 -1.505346 0.531362 3 6 0 1.533736 0.723501 -0.195083 4 1 0 2.283375 1.180844 -0.866409 5 6 0 1.532597 -0.725843 -0.195215 6 1 0 2.281456 -1.184243 -0.866690 7 1 0 0.785330 -2.600618 0.485840 8 1 0 0.789359 2.599325 0.486248 9 6 0 -2.155533 -0.661511 -0.347496 10 1 0 -1.521316 -1.255517 -1.020789 11 1 0 -2.784435 -1.254414 0.330778 12 6 0 -2.154348 0.664899 -0.347996 13 1 0 -1.519071 1.257263 -1.021735 14 1 0 -2.782188 1.259436 0.329830 15 1 0 -0.041852 -1.109035 1.207572 16 1 0 -0.040246 1.108913 1.207618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009483 0.000000 3 C 1.335446 2.478951 0.000000 4 H 2.114676 3.404342 1.105351 0.000000 5 C 2.478950 1.335446 1.449345 2.156300 0.000000 6 H 3.404342 2.114675 2.156300 2.365088 1.105350 7 H 4.105382 1.097732 3.474700 4.286278 2.130029 8 H 1.097732 4.105382 2.130029 2.464518 3.474699 9 C 3.713355 3.130082 3.943628 4.833990 3.691833 10 H 3.885081 2.744013 3.732512 4.520549 3.207570 11 H 4.472257 3.526784 4.778627 5.748603 4.380960 12 C 3.130070 3.713404 3.691718 4.497593 3.943484 13 H 2.744439 3.884848 3.207473 3.806384 3.732093 14 H 3.526465 4.472568 4.380635 5.205487 4.778532 15 H 2.807381 1.098414 2.794299 3.866733 2.143253 16 H 1.098414 2.807382 2.143253 3.115442 2.794299 6 7 8 9 10 6 H 0.000000 7 H 2.464518 0.000000 8 H 4.286278 5.199944 0.000000 9 C 4.497742 3.619843 4.472200 0.000000 10 H 3.806561 3.065916 4.740273 1.099271 0.000000 11 H 5.205968 3.818315 5.258087 1.098684 1.849919 12 C 4.833707 4.472202 3.619859 1.326411 2.131051 13 H 4.519845 4.739862 3.066592 2.131051 2.512781 14 H 5.748366 5.258473 3.817816 2.131081 3.120730 15 H 3.115442 1.852011 3.868224 2.661985 2.678780 16 H 3.866732 3.868224 1.852012 3.166579 3.570699 11 12 13 14 15 11 H 0.000000 12 C 2.131081 0.000000 13 H 3.120730 1.099270 0.000000 14 H 2.513851 1.098684 1.849918 0.000000 15 H 2.882995 3.166903 3.570903 3.726865 0.000000 16 H 3.726222 2.662049 2.679354 2.882951 2.217949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477077 2.1926607 1.5937940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3192920947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768741344068E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235072 -0.000055819 -0.000378921 2 6 0.000235369 0.000055363 -0.000378443 3 6 0.000701701 0.000051474 0.000264036 4 1 0.000065417 -0.000013221 0.000099132 5 6 0.000701256 -0.000052488 0.000263561 6 1 0.000065465 0.000013012 0.000098835 7 1 0.000019142 0.000002970 -0.000026042 8 1 0.000019162 -0.000003012 -0.000026007 9 6 -0.000887632 -0.000241458 0.000132172 10 1 -0.000161655 0.000139188 0.000339859 11 1 0.000010413 0.000139821 -0.000324434 12 6 -0.000887221 0.000242890 0.000132273 13 1 -0.000161940 -0.000138673 0.000340064 14 1 0.000010146 -0.000140120 -0.000324269 15 1 0.000017614 -0.000011290 -0.000105744 16 1 0.000017689 0.000011361 -0.000106072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887632 RMS 0.000284514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158302643 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.47779 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733651 1.504165 0.525881 2 6 0 0.731356 -1.505379 0.525690 3 6 0 1.545885 0.723500 -0.191190 4 1 0 2.303307 1.180799 -0.853749 5 6 0 1.544738 -0.725863 -0.191329 6 1 0 2.301359 -1.184233 -0.854064 7 1 0 0.789335 -2.600652 0.480605 8 1 0 0.793373 2.599353 0.481017 9 6 0 -2.170503 -0.661487 -0.345468 10 1 0 -1.512607 -1.255377 -0.995962 11 1 0 -2.823252 -1.254446 0.309886 12 6 0 -2.169317 0.664899 -0.345962 13 1 0 -1.510361 1.257128 -0.996894 14 1 0 -2.821005 1.259510 0.308951 15 1 0 -0.045669 -1.109083 1.193331 16 1 0 -0.044091 1.108971 1.193340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009545 0.000000 3 C 1.335422 2.478967 0.000000 4 H 2.114655 3.404326 1.105349 0.000000 5 C 2.478967 1.335421 1.449364 2.156290 0.000000 6 H 3.404326 2.114654 2.156290 2.365032 1.105348 7 H 4.105444 1.097732 3.474718 4.286255 2.130014 8 H 1.097732 4.105443 2.130014 2.464508 3.474717 9 C 3.726045 3.145132 3.969072 4.864909 3.718994 10 H 3.869981 2.722736 3.730681 4.529501 3.205491 11 H 4.506456 3.569983 4.822106 5.793623 4.428312 12 C 3.145108 3.726096 3.718886 4.530824 3.968921 13 H 2.723135 3.869754 3.205394 3.817117 3.730256 14 H 3.569664 4.506757 4.427999 5.255154 4.822002 15 H 2.807471 1.098436 2.794334 3.866754 2.143253 16 H 1.098437 2.807472 2.143253 3.115448 2.794334 6 7 8 9 10 6 H 0.000000 7 H 2.464508 0.000000 8 H 4.286255 5.200006 0.000000 9 C 4.530947 3.633648 4.483382 0.000000 10 H 3.817267 3.047778 4.728419 1.099397 0.000000 11 H 5.255601 3.859042 5.287818 1.098713 1.850143 12 C 4.864607 4.483376 3.633667 1.326387 2.131016 13 H 4.528780 4.728009 3.048438 2.131016 2.512506 14 H 5.793367 5.288183 3.858564 2.131115 3.120795 15 H 3.115447 1.852022 3.868318 2.661422 2.639377 16 H 3.866753 3.868319 1.852023 3.166083 3.541147 11 12 13 14 15 11 H 0.000000 12 C 2.131115 0.000000 13 H 3.120795 1.099396 0.000000 14 H 2.513957 1.098713 1.850142 0.000000 15 H 2.918317 3.166437 3.541379 3.754312 0.000000 16 H 3.753660 2.661435 2.639891 2.918229 2.218055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636328 2.1672952 1.5781351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1881952915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000320 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767128405720E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249167 -0.000050973 -0.000347022 2 6 0.000249500 0.000050472 -0.000346453 3 6 0.000667417 0.000046381 0.000245512 4 1 0.000061701 -0.000011613 0.000089713 5 6 0.000666968 -0.000047311 0.000244983 6 1 0.000061756 0.000011404 0.000089384 7 1 0.000019774 0.000002645 -0.000024470 8 1 0.000019791 -0.000002686 -0.000024437 9 6 -0.000869494 -0.000258207 0.000118866 10 1 -0.000187867 0.000148184 0.000348184 11 1 0.000040295 0.000150203 -0.000337384 12 6 -0.000868933 0.000259608 0.000119017 13 1 -0.000188184 -0.000147651 0.000348429 14 1 0.000039997 -0.000150526 -0.000337168 15 1 0.000019017 -0.000009187 -0.000093398 16 1 0.000019095 0.000009259 -0.000093754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869494 RMS 0.000278976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175545723 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.72724 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737786 1.504172 0.520595 2 6 0 0.735496 -1.505392 0.520413 3 6 0 1.557847 0.723500 -0.187455 4 1 0 2.322360 1.180766 -0.841837 5 6 0 1.556692 -0.725883 -0.187603 6 1 0 2.320380 -1.184233 -0.842189 7 1 0 0.793658 -2.600667 0.475630 8 1 0 0.797703 2.599362 0.476046 9 6 0 -2.185762 -0.661463 -0.343681 10 1 0 -1.504796 -1.255234 -0.970281 11 1 0 -2.861830 -1.254476 0.287556 12 6 0 -2.184575 0.664899 -0.344167 13 1 0 -1.502547 1.256992 -0.971197 14 1 0 -2.859581 1.259582 0.286636 15 1 0 -0.048222 -1.109084 1.180205 16 1 0 -0.046676 1.108979 1.180173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009565 0.000000 3 C 1.335397 2.478971 0.000000 4 H 2.114636 3.404307 1.105345 0.000000 5 C 2.478971 1.335397 1.449383 2.156288 0.000000 6 H 3.404307 2.114635 2.156288 2.365000 1.105344 7 H 4.105466 1.097732 3.474731 4.286244 2.130003 8 H 1.097732 4.105465 2.130003 2.464510 3.474730 9 C 3.739530 3.161111 3.994638 4.895419 3.746261 10 H 3.855672 2.702528 3.729341 4.538471 3.203982 11 H 4.541110 3.613577 4.865343 5.837958 4.475324 12 C 3.161074 3.739582 3.746160 4.563579 3.994479 13 H 2.702893 3.855451 3.203884 3.827852 3.728908 14 H 3.613255 4.541400 4.475021 5.303977 4.865227 15 H 2.807490 1.098454 2.794337 3.866746 2.143244 16 H 1.098454 2.807492 2.143244 3.115447 2.794337 6 7 8 9 10 6 H 0.000000 7 H 2.464510 0.000000 8 H 4.286244 5.200031 0.000000 9 C 4.563673 3.648112 4.495108 0.000000 10 H 3.827978 3.030468 4.717126 1.099503 0.000000 11 H 5.304390 3.900024 5.317873 1.098723 1.850323 12 C 4.895093 4.495092 3.648133 1.326363 2.130969 13 H 4.537730 4.716714 3.031108 2.130969 2.512228 14 H 5.837677 5.318213 3.899565 2.131137 3.120830 15 H 3.115446 1.852028 3.868333 2.663019 2.601453 16 H 3.866746 3.868335 1.852029 3.167378 3.512843 11 12 13 14 15 11 H 0.000000 12 C 2.131138 0.000000 13 H 3.120831 1.099502 0.000000 14 H 2.514059 1.098723 1.850322 0.000000 15 H 2.955393 3.167764 3.513105 3.783223 0.000000 16 H 3.782562 2.662974 2.601895 2.955253 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790262 2.1417679 1.5624911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0537289640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765574282565E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267525 -0.000045036 -0.000306546 2 6 0.000267865 0.000044495 -0.000305921 3 6 0.000633600 0.000040151 0.000223955 4 1 0.000058356 -0.000009813 0.000078978 5 6 0.000633157 -0.000041011 0.000223394 6 1 0.000058411 0.000009609 0.000078633 7 1 0.000020983 0.000002304 -0.000022097 8 1 0.000020999 -0.000002345 -0.000022065 9 6 -0.000856650 -0.000264618 0.000099879 10 1 -0.000208806 0.000151081 0.000342565 11 1 0.000064574 0.000154634 -0.000336830 12 6 -0.000855991 0.000265990 0.000100065 13 1 -0.000209146 -0.000150544 0.000342827 14 1 0.000064251 -0.000154962 -0.000336579 15 1 0.000020398 -0.000007111 -0.000079948 16 1 0.000020473 0.000007176 -0.000080311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856650 RMS 0.000272093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188392517 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.97667 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742521 1.504157 0.515824 2 6 0 0.740237 -1.505383 0.515653 3 6 0 1.569661 0.723499 -0.183913 4 1 0 2.340512 1.180747 -0.830820 5 6 0 1.568498 -0.725902 -0.184070 6 1 0 2.338498 -1.184246 -0.831214 7 1 0 0.798455 -2.600662 0.471061 8 1 0 0.802508 2.599351 0.471482 9 6 0 -2.201474 -0.661438 -0.342224 10 1 0 -1.498555 -1.255099 -0.944349 11 1 0 -2.899810 -1.254499 0.264224 12 6 0 -2.200286 0.664899 -0.342701 13 1 0 -1.496302 1.256867 -0.945248 14 1 0 -2.897557 1.259645 0.263320 15 1 0 -0.049360 -1.109034 1.168395 16 1 0 -0.047846 1.108935 1.168318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009540 0.000000 3 C 1.335372 2.478962 0.000000 4 H 2.114620 3.404286 1.105339 0.000000 5 C 2.478962 1.335372 1.449402 2.156294 0.000000 6 H 3.404286 2.114620 2.156294 2.364994 1.105339 7 H 4.105444 1.097731 3.474737 4.286243 2.129996 8 H 1.097731 4.105443 2.129996 2.464525 3.474737 9 C 3.754085 3.178342 4.020520 4.925648 3.773839 10 H 3.842918 2.684481 3.729218 4.548040 3.203886 11 H 4.576031 3.657335 4.908103 5.881370 4.521742 12 C 3.178290 3.754140 3.773744 4.595998 4.020351 13 H 2.684811 3.842702 3.203785 3.839274 3.728775 14 H 3.657009 4.576308 4.521450 5.351704 4.907973 15 H 2.807435 1.098466 2.794306 3.866710 2.143225 16 H 1.098466 2.807437 2.143226 3.115440 2.794307 6 7 8 9 10 6 H 0.000000 7 H 2.464525 0.000000 8 H 4.286244 5.200014 0.000000 9 C 4.596062 3.663550 4.507635 0.000000 10 H 3.839374 3.014993 4.707043 1.099583 0.000000 11 H 5.352082 3.941079 5.348109 1.098714 1.850450 12 C 4.925296 4.507609 3.663573 1.326338 2.130915 13 H 4.547277 4.706630 3.015611 2.130915 2.511967 14 H 5.881061 5.348423 3.940637 2.131144 3.120835 15 H 3.115438 1.852030 3.868266 2.667192 2.566163 16 H 3.866710 3.868268 1.852032 3.170817 3.486629 11 12 13 14 15 11 H 0.000000 12 C 2.131145 0.000000 13 H 3.120835 1.099582 0.000000 14 H 2.514145 1.098714 1.850448 0.000000 15 H 2.993953 3.171235 3.486921 3.813402 0.000000 16 H 3.812729 2.667086 2.566529 2.993759 2.217970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935927 2.1158072 1.5467460 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9129699065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764086490186E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286849 -0.000038541 -0.000260899 2 6 0.000287165 0.000037970 -0.000260266 3 6 0.000600342 0.000033279 0.000200446 4 1 0.000055327 -0.000007963 0.000067682 5 6 0.000599915 -0.000034082 0.000199877 6 1 0.000055378 0.000007769 0.000067341 7 1 0.000022504 0.000001971 -0.000019116 8 1 0.000022521 -0.000002012 -0.000019084 9 6 -0.000845785 -0.000260340 0.000077149 10 1 -0.000221597 0.000147873 0.000324635 11 1 0.000080717 0.000152711 -0.000323508 12 6 -0.000845107 0.000261682 0.000077339 13 1 -0.000221942 -0.000147340 0.000324888 14 1 0.000080380 -0.000153033 -0.000323245 15 1 0.000021634 -0.000005232 -0.000066444 16 1 0.000021700 0.000005288 -0.000066796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845785 RMS 0.000263497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195573220 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.22608 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747922 1.504117 0.511651 2 6 0 0.745643 -1.505350 0.511491 3 6 0 1.581343 0.723499 -0.180590 4 1 0 2.357756 1.180741 -0.820804 5 6 0 1.580171 -0.725922 -0.180758 6 1 0 2.355708 -1.184271 -0.821241 7 1 0 0.803830 -2.600635 0.467018 8 1 0 0.807890 2.599316 0.467443 9 6 0 -2.217723 -0.661413 -0.341154 10 1 0 -1.494291 -1.254979 -0.918677 11 1 0 -2.936921 -1.254510 0.240318 12 6 0 -2.216532 0.664899 -0.341622 13 1 0 -1.492035 1.256759 -0.919559 14 1 0 -2.934664 1.259695 0.239431 15 1 0 -0.049030 -1.108937 1.158014 16 1 0 -0.047548 1.108841 1.157892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009468 0.000000 3 C 1.335348 2.478939 0.000000 4 H 2.114610 3.404263 1.105333 0.000000 5 C 2.478939 1.335348 1.449421 2.156307 0.000000 6 H 3.404263 2.114610 2.156307 2.365013 1.105333 7 H 4.105375 1.097730 3.474736 4.286254 2.129992 8 H 1.097730 4.105375 2.129992 2.464553 3.474735 9 C 3.769860 3.196994 4.046809 4.955664 3.801827 10 H 3.832227 2.669339 3.730774 4.558572 3.205736 11 H 4.611042 3.701045 4.950191 5.923684 4.567365 12 C 3.196928 3.769916 3.801739 4.628156 4.046630 13 H 2.669635 3.832017 3.205634 3.851808 3.730322 14 H 3.700714 4.611307 4.567083 5.398152 4.950047 15 H 2.807306 1.098472 2.794244 3.866648 2.143200 16 H 1.098473 2.807308 2.143201 3.115429 2.794245 6 7 8 9 10 6 H 0.000000 7 H 2.464553 0.000000 8 H 4.286254 5.199952 0.000000 9 C 4.628189 3.680150 4.521119 0.000000 10 H 3.851881 3.002049 4.698613 1.099640 0.000000 11 H 5.398496 3.982042 5.378398 1.098690 1.850527 12 C 4.955285 4.521083 3.680175 1.326312 2.130858 13 H 4.557787 4.698199 3.002647 2.130859 2.511740 14 H 5.923347 5.378688 3.981619 2.131136 3.120814 15 H 3.115427 1.852028 3.868119 2.674138 2.534315 16 H 3.866648 3.868121 1.852029 3.176570 3.463069 11 12 13 14 15 11 H 0.000000 12 C 2.131136 0.000000 13 H 3.120814 1.099639 0.000000 14 H 2.514206 1.098690 1.850526 0.000000 15 H 3.033689 3.177022 3.463393 3.844620 0.000000 16 H 3.843935 2.673971 2.534605 3.033441 2.217778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3071097 2.0893056 1.5308556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7642429512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000271 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762668691777E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303725 -0.000032080 -0.000214516 2 6 0.000303990 0.000031497 -0.000213931 3 6 0.000567655 0.000026398 0.000176441 4 1 0.000052513 -0.000006208 0.000056669 5 6 0.000567254 -0.000027161 0.000175893 6 1 0.000052554 0.000006029 0.000056347 7 1 0.000023999 0.000001659 -0.000015872 8 1 0.000024018 -0.000001702 -0.000015840 9 6 -0.000833180 -0.000247951 0.000053464 10 1 -0.000226045 0.000140240 0.000299095 11 1 0.000088748 0.000145784 -0.000301471 12 6 -0.000832564 0.000249261 0.000053626 13 1 -0.000226376 -0.000139711 0.000299314 14 1 0.000088414 -0.000146098 -0.000301224 15 1 0.000022621 -0.000003665 -0.000053835 16 1 0.000022675 0.000003708 -0.000054161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833180 RMS 0.000253463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197086344 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.47547 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753980 1.504054 0.508105 2 6 0 0.751707 -1.505295 0.507956 3 6 0 1.592884 0.723498 -0.177510 4 1 0 2.374103 1.180749 -0.811832 5 6 0 1.591703 -0.725940 -0.177687 6 1 0 2.372021 -1.184308 -0.812312 7 1 0 0.809805 -2.600586 0.463561 8 1 0 0.813874 2.599259 0.463991 9 6 0 -2.234494 -0.661387 -0.340484 10 1 0 -1.492075 -1.254877 -0.893548 11 1 0 -2.973028 -1.254509 0.216136 12 6 0 -2.233303 0.664899 -0.340944 13 1 0 -1.489818 1.256672 -0.894415 14 1 0 -2.970770 1.259733 0.215264 15 1 0 -0.047287 -1.108796 1.149079 16 1 0 -0.045837 1.108700 1.148912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009350 0.000000 3 C 1.335325 2.478903 0.000000 4 H 2.114606 3.404239 1.105327 0.000000 5 C 2.478904 1.335325 1.449439 2.156328 0.000000 6 H 3.404240 2.114606 2.156329 2.365058 1.105326 7 H 4.105261 1.097729 3.474726 4.286275 2.129991 8 H 1.097729 4.105261 2.129991 2.464592 3.474726 9 C 3.786848 3.217053 4.073486 4.985459 3.830203 10 H 3.823754 2.657344 3.734119 4.570151 3.209660 11 H 4.646021 3.744557 4.991495 5.964815 4.612077 12 C 3.216975 3.786906 3.830124 4.660046 4.073298 13 H 2.657611 3.823551 3.209561 3.865549 3.733661 14 H 3.744225 4.646277 4.611806 5.443238 4.991340 15 H 2.807109 1.098473 2.794155 3.866564 2.143170 16 H 1.098474 2.807111 2.143171 3.115416 2.794156 6 7 8 9 10 6 H 0.000000 7 H 2.464592 0.000000 8 H 4.286275 5.199847 0.000000 9 C 4.660048 3.697937 4.535586 0.000000 10 H 3.865594 2.991877 4.691980 1.099680 0.000000 11 H 5.443546 4.022806 5.408659 1.098660 1.850573 12 C 4.985054 4.535541 3.697967 1.326287 2.130805 13 H 4.569347 4.691568 2.992458 2.130805 2.511550 14 H 5.964451 5.408924 4.022404 2.131117 3.120779 15 H 3.115415 1.852021 3.867896 2.683812 2.506207 16 H 3.866565 3.867898 1.852022 3.184608 3.442346 11 12 13 14 15 11 H 0.000000 12 C 2.131117 0.000000 13 H 3.120780 1.099679 0.000000 14 H 2.514243 1.098659 1.850572 0.000000 15 H 3.074341 3.185095 3.442703 3.876686 0.000000 16 H 3.875988 2.683587 2.506425 3.074044 2.217496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194683 2.0623299 1.5148503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6074202533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 0.000249 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761320534916E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315836 -0.000026155 -0.000171330 2 6 0.000316050 0.000025570 -0.000170810 3 6 0.000535430 0.000020120 0.000153323 4 1 0.000049768 -0.000004667 0.000046610 5 6 0.000535045 -0.000020853 0.000152797 6 1 0.000049793 0.000004504 0.000046318 7 1 0.000025179 0.000001381 -0.000012737 8 1 0.000025202 -0.000001423 -0.000012703 9 6 -0.000816079 -0.000232187 0.000031537 10 1 -0.000224900 0.000130983 0.000271904 11 1 0.000091539 0.000136587 -0.000276576 12 6 -0.000815582 0.000233463 0.000031650 13 1 -0.000225202 -0.000130452 0.000272078 14 1 0.000091221 -0.000136900 -0.000276366 15 1 0.000023330 -0.000002437 -0.000042702 16 1 0.000023370 0.000002467 -0.000042993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816079 RMS 0.000242720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194792897 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.72487 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760634 1.503970 0.505171 2 6 0 0.758365 -1.505221 0.505031 3 6 0 1.604260 0.723497 -0.174680 4 1 0 2.389576 1.180769 -0.803898 5 6 0 1.603071 -0.725958 -0.174867 6 1 0 2.387461 -1.184355 -0.804421 7 1 0 0.816336 -2.600519 0.460690 8 1 0 0.820414 2.599183 0.461127 9 6 0 -2.251703 -0.661361 -0.340189 10 1 0 -1.491701 -1.254789 -0.868970 11 1 0 -3.008142 -1.254499 0.191771 12 6 0 -2.250513 0.664901 -0.340643 13 1 0 -1.489448 1.256602 -0.869827 14 1 0 -3.005886 1.259759 0.190911 15 1 0 -0.044256 -1.108620 1.141538 16 1 0 -0.042835 1.108522 1.141328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009191 0.000000 3 C 1.335305 2.478856 0.000000 4 H 2.114609 3.404215 1.105321 0.000000 5 C 2.478856 1.335305 1.449455 2.156357 0.000000 6 H 3.404216 2.114609 2.156357 2.365125 1.105320 7 H 4.105108 1.097728 3.474709 4.286304 2.129992 8 H 1.097728 4.105107 2.129991 2.464641 3.474709 9 C 3.804927 3.238365 4.100448 5.014971 3.858858 10 H 3.817332 2.648281 3.739068 4.582629 3.215440 11 H 4.680923 3.787819 5.031998 6.004768 4.655863 12 C 3.238278 3.804989 3.858789 4.691604 4.100253 13 H 2.648524 3.817141 3.215347 3.880325 3.738607 14 H 3.787489 4.681172 4.655607 5.486975 5.031833 15 H 2.806855 1.098469 2.794045 3.866466 2.143138 16 H 1.098470 2.806857 2.143139 3.115405 2.794046 6 7 8 9 10 6 H 0.000000 7 H 2.464642 0.000000 8 H 4.286305 5.199704 0.000000 9 C 4.691575 3.716800 4.550952 0.000000 10 H 3.880338 2.984296 4.687018 1.099713 0.000000 11 H 5.487244 4.063338 5.438866 1.098633 1.850611 12 C 5.014543 4.550897 3.716837 1.326262 2.130758 13 H 4.581809 4.686609 2.984866 2.130759 2.511392 14 H 6.004379 5.439109 4.062960 2.131093 3.120745 15 H 3.115403 1.852009 3.867611 2.695993 2.481654 16 H 3.866467 3.867613 1.852010 3.194758 3.424288 11 12 13 14 15 11 H 0.000000 12 C 2.131094 0.000000 13 H 3.120745 1.099712 0.000000 14 H 2.514259 1.098633 1.850610 0.000000 15 H 3.115760 3.195279 3.424682 3.909496 0.000000 16 H 3.908782 2.695716 2.481806 3.115419 2.217142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306696 2.0350649 1.4988090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4436150727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000395 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760039194247E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322514 -0.000021020 -0.000133484 2 6 0.000322678 0.000020439 -0.000133041 3 6 0.000503508 0.000014808 0.000131902 4 1 0.000046966 -0.000003392 0.000037819 5 6 0.000503138 -0.000015516 0.000131400 6 1 0.000046976 0.000003245 0.000037555 7 1 0.000025908 0.000001138 -0.000009960 8 1 0.000025934 -0.000001180 -0.000009924 9 6 -0.000793526 -0.000217800 0.000013064 10 1 -0.000222200 0.000122774 0.000247842 11 1 0.000093218 0.000127986 -0.000253898 12 6 -0.000793171 0.000219043 0.000013110 13 1 -0.000222470 -0.000122233 0.000247969 14 1 0.000092924 -0.000128312 -0.000253733 15 1 0.000023788 -0.000001504 -0.000033183 16 1 0.000023813 0.000001522 -0.000033441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793526 RMS 0.000232014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191828458 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.97429 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767795 1.503869 0.502806 2 6 0 0.765530 -1.505131 0.502675 3 6 0 1.615440 0.723495 -0.172107 4 1 0 2.404198 1.180798 -0.796972 5 6 0 1.614242 -0.725975 -0.172305 6 1 0 2.402050 -1.184411 -0.797538 7 1 0 0.823342 -2.600438 0.458364 8 1 0 0.827431 2.599091 0.458809 9 6 0 -2.269237 -0.661335 -0.340224 10 1 0 -1.492825 -1.254710 -0.844735 11 1 0 -3.042365 -1.254484 0.167124 12 6 0 -2.268050 0.664903 -0.340674 13 1 0 -1.490578 1.256545 -0.845587 14 1 0 -3.040114 1.259778 0.166271 15 1 0 -0.040077 -1.108419 1.135314 16 1 0 -0.038684 1.108318 1.135061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009001 0.000000 3 C 1.335288 2.478801 0.000000 4 H 2.114619 3.404193 1.105315 0.000000 5 C 2.478801 1.335288 1.449471 2.156392 0.000000 6 H 3.404194 2.114618 2.156392 2.365211 1.105315 7 H 4.104924 1.097726 3.474686 4.286341 2.129995 8 H 1.097726 4.104923 2.129994 2.464698 3.474686 9 C 3.823922 3.260718 4.127558 5.044112 3.887645 10 H 3.812615 2.641665 3.745269 4.595734 3.222668 11 H 4.715773 3.830859 5.071748 6.043602 4.698779 12 C 3.260626 3.823988 3.887588 4.722738 4.127358 13 H 2.641890 3.812438 3.222587 3.895816 3.744811 14 H 3.830536 4.716017 4.698541 5.529431 5.071576 15 H 2.806559 1.098460 2.793921 3.866358 2.143106 16 H 1.098461 2.806561 2.143107 3.115394 2.793923 6 7 8 9 10 6 H 0.000000 7 H 2.464698 0.000000 8 H 4.286342 5.199531 0.000000 9 C 4.722676 3.736563 4.567076 0.000000 10 H 3.895795 2.978872 4.683439 1.099746 0.000000 11 H 5.529660 4.103669 5.469043 1.098615 1.850657 12 C 5.043661 4.567013 3.736610 1.326239 2.130719 13 H 4.594903 4.683036 2.979437 2.130720 2.511256 14 H 6.043189 5.469266 4.103320 2.131072 3.120719 15 H 3.115393 1.851992 3.867281 2.710397 2.460177 16 H 3.866359 3.867283 1.851993 3.206790 3.408522 11 12 13 14 15 11 H 0.000000 12 C 2.131072 0.000000 13 H 3.120719 1.099745 0.000000 14 H 2.514263 1.098615 1.850656 0.000000 15 H 3.157920 3.207347 3.408955 3.943047 0.000000 16 H 3.942313 2.710070 2.460271 3.157542 2.216737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407800 2.0077333 1.4828252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2745379366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758821074644E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324368 -0.000016683 -0.000101234 2 6 0.000324493 0.000016109 -0.000100861 3 6 0.000471833 0.000010517 0.000112344 4 1 0.000044047 -0.000002373 0.000030254 5 6 0.000471472 -0.000011198 0.000111858 6 1 0.000044041 0.000002242 0.000030015 7 1 0.000026187 0.000000928 -0.000007617 8 1 0.000026217 -0.000000969 -0.000007578 9 6 -0.000766097 -0.000207836 -0.000001550 10 1 -0.000221303 0.000117245 0.000229215 11 1 0.000097167 0.000121878 -0.000236120 12 6 -0.000765887 0.000209044 -0.000001579 13 1 -0.000221544 -0.000116682 0.000229299 14 1 0.000096898 -0.000122229 -0.000236001 15 1 0.000024048 -0.000000797 -0.000025108 16 1 0.000024058 0.000000805 -0.000025338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766097 RMS 0.000221847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191317374 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.22372 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775382 1.503758 0.500968 2 6 0 0.773120 -1.505031 0.500844 3 6 0 1.626391 0.723493 -0.169796 4 1 0 2.417980 1.180836 -0.791032 5 6 0 1.625184 -0.725992 -0.170004 6 1 0 2.415799 -1.184473 -0.791641 7 1 0 0.830739 -2.600347 0.456528 8 1 0 0.834839 2.598989 0.456984 9 6 0 -2.286982 -0.661310 -0.340542 10 1 0 -1.495087 -1.254636 -0.820530 11 1 0 -3.075826 -1.254467 0.141980 12 6 0 -2.285800 0.664906 -0.340991 13 1 0 -1.492851 1.256495 -0.821380 14 1 0 -3.073585 1.259794 0.141130 15 1 0 -0.034869 -1.108204 1.130343 16 1 0 -0.033504 1.108097 1.130049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008790 0.000000 3 C 1.335273 2.478740 0.000000 4 H 2.114632 3.404172 1.105310 0.000000 5 C 2.478740 1.335273 1.449485 2.156430 0.000000 6 H 3.404173 2.114632 2.156430 2.365310 1.105309 7 H 4.104719 1.097725 3.474659 4.286383 2.129999 8 H 1.097725 4.104719 2.129998 2.464759 3.474659 9 C 3.843662 3.283903 4.154676 5.072782 3.916416 10 H 3.809216 2.636947 3.752343 4.609174 3.230904 11 H 4.750630 3.873752 5.110810 6.081375 4.740899 12 C 3.283810 3.843736 3.916374 4.753343 4.154472 13 H 2.637162 3.809059 3.230840 3.911681 3.751892 14 H 3.873442 4.750873 4.740683 5.570677 5.110634 15 H 2.806237 1.098447 2.793790 3.866245 2.143074 16 H 1.098448 2.806239 2.143075 3.115384 2.793791 6 7 8 9 10 6 H 0.000000 7 H 2.464759 0.000000 8 H 4.286384 5.199337 0.000000 9 C 4.753245 3.757043 4.583816 0.000000 10 H 3.911622 2.975110 4.680921 1.099782 0.000000 11 H 5.570861 4.143861 5.499241 1.098607 1.850719 12 C 5.072310 4.583746 3.757104 1.326217 2.130686 13 H 4.608336 4.680529 2.975675 2.130687 2.511132 14 H 6.080941 5.499446 4.143547 2.131055 3.120706 15 H 3.115383 1.851970 3.866922 2.726763 2.441226 16 H 3.866246 3.866924 1.851971 3.220497 3.394626 11 12 13 14 15 11 H 0.000000 12 C 2.131055 0.000000 13 H 3.120706 1.099782 0.000000 14 H 2.514263 1.098607 1.850718 0.000000 15 H 3.200887 3.221092 3.395105 3.977406 0.000000 16 H 3.976646 2.726392 2.441268 3.200479 2.216302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498763 1.9805394 1.4669851 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1019296277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757662686811E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322564 -0.000013015 -0.000073673 2 6 0.000322662 0.000012448 -0.000073359 3 6 0.000440434 0.000007106 0.000094362 4 1 0.000041008 -0.000001567 0.000023697 5 6 0.000440077 -0.000007759 0.000093885 6 1 0.000040987 0.000001450 0.000023476 7 1 0.000026115 0.000000747 -0.000005652 8 1 0.000026147 -0.000000788 -0.000005610 9 6 -0.000735105 -0.000203385 -0.000012794 10 1 -0.000224072 0.000114924 0.000216184 11 1 0.000105194 0.000118970 -0.000223670 12 6 -0.000735026 0.000204559 -0.000012895 13 1 -0.000224287 -0.000114327 0.000216232 14 1 0.000104950 -0.000119361 -0.000223593 15 1 0.000024178 -0.000000253 -0.000018191 16 1 0.000024174 0.000000252 -0.000018398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735105 RMS 0.000212499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195048367 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.47316 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783331 1.503641 0.499628 2 6 0 0.781071 -1.504926 0.499511 3 6 0 1.637078 0.723491 -0.167756 4 1 0 2.430911 1.180878 -0.786079 5 6 0 1.635861 -0.726007 -0.167975 6 1 0 2.428696 -1.184539 -0.786732 7 1 0 0.838459 -2.600250 0.455144 8 1 0 0.842571 2.598881 0.455611 9 6 0 -2.304843 -0.661285 -0.341105 10 1 0 -1.498189 -1.254561 -0.796022 11 1 0 -3.108630 -1.254453 0.116083 12 6 0 -2.303668 0.664910 -0.341555 13 1 0 -1.495968 1.256449 -0.796875 14 1 0 -3.106403 1.259810 0.115232 15 1 0 -0.028711 -1.107985 1.126599 16 1 0 -0.027375 1.107869 1.126263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008568 0.000000 3 C 1.335260 2.478676 0.000000 4 H 2.114649 3.404153 1.105305 0.000000 5 C 2.478676 1.335260 1.449499 2.156471 0.000000 6 H 3.404154 2.114649 2.156472 2.365419 1.105305 7 H 4.104503 1.097724 3.474630 4.286429 2.130004 8 H 1.097724 4.104503 2.130003 2.464822 3.474630 9 C 3.864007 3.307753 4.181673 5.100876 3.945036 10 H 3.806799 2.633650 3.759961 4.622693 3.239766 11 H 4.785556 3.916571 5.149230 6.118108 4.782274 12 C 3.307661 3.864090 3.945011 4.783311 4.181468 13 H 2.633862 3.806667 3.239724 3.927621 3.759522 14 H 3.916279 4.785800 4.782084 5.610743 5.149053 15 H 2.805903 1.098430 2.793655 3.866132 2.143043 16 H 1.098431 2.805905 2.143044 3.115374 2.793656 6 7 8 9 10 6 H 0.000000 7 H 2.464823 0.000000 8 H 4.286429 5.199133 0.000000 9 C 4.783175 3.778087 4.601049 0.000000 10 H 3.927520 2.972578 4.679183 1.099825 0.000000 11 H 5.610877 4.183975 5.529507 1.098609 1.850798 12 C 5.100384 4.600974 3.778166 1.326196 2.130658 13 H 4.621852 4.678806 2.973148 2.130659 2.511010 14 H 6.117655 5.529696 4.183702 2.131044 3.120704 15 H 3.115373 1.851943 3.866550 2.744899 2.424318 16 H 3.866132 3.866552 1.851945 3.235728 3.382240 11 12 13 14 15 11 H 0.000000 12 C 2.131044 0.000000 13 H 3.120704 1.099824 0.000000 14 H 2.514264 1.098610 1.850797 0.000000 15 H 3.244764 3.236365 3.382771 4.012667 0.000000 16 H 4.011877 2.744487 2.424315 3.244330 2.215854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3580108 1.9536472 1.4513600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9272701266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756560806641E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318277 -0.000009908 -0.000049609 2 6 0.000318363 0.000009347 -0.000049336 3 6 0.000409383 0.000004394 0.000077583 4 1 0.000037846 -0.000000931 0.000017909 5 6 0.000409025 -0.000005018 0.000077105 6 1 0.000037806 0.000000828 0.000017701 7 1 0.000025796 0.000000592 -0.000003966 8 1 0.000025831 -0.000000632 -0.000003920 9 6 -0.000701881 -0.000204242 -0.000021466 10 1 -0.000231128 0.000115648 0.000207757 11 1 0.000117813 0.000119180 -0.000215700 12 6 -0.000701918 0.000205382 -0.000021640 13 1 -0.000231323 -0.000115008 0.000207775 14 1 0.000117590 -0.000119621 -0.000215657 15 1 0.000024271 0.000000160 -0.000012173 16 1 0.000024249 -0.000000170 -0.000012363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701918 RMS 0.000204137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203919918 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.72260 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791594 1.503521 0.498777 2 6 0 0.789337 -1.504819 0.498666 3 6 0 1.647461 0.723488 -0.166003 4 1 0 2.442959 1.180925 -0.782140 5 6 0 1.646235 -0.726022 -0.166235 6 1 0 2.440708 -1.184607 -0.782840 7 1 0 0.846452 -2.600152 0.454189 8 1 0 0.850577 2.598770 0.454669 9 6 0 -2.322736 -0.661261 -0.341887 10 1 0 -1.501918 -1.254482 -0.770916 11 1 0 -3.140829 -1.254443 0.089187 12 6 0 -2.321571 0.664915 -0.342340 13 1 0 -1.499716 1.256402 -0.771777 14 1 0 -3.138620 1.259828 0.088330 15 1 0 -0.021650 -1.107767 1.124088 16 1 0 -0.020344 1.107641 1.123710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008341 0.000000 3 C 1.335250 2.478612 0.000000 4 H 2.114668 3.404137 1.105300 0.000000 5 C 2.478612 1.335250 1.449511 2.156514 0.000000 6 H 3.404137 2.114668 2.156515 2.365533 1.105300 7 H 4.104282 1.097723 3.474600 4.286477 2.130010 8 H 1.097723 4.104282 2.130010 2.464886 3.474599 9 C 3.884849 3.332134 4.208436 5.128286 3.973384 10 H 3.805115 2.631417 3.767873 4.636096 3.248965 11 H 4.820590 3.959365 5.187008 6.153772 4.822909 12 C 3.332047 3.884944 3.973379 4.812529 4.208231 13 H 2.631630 3.805014 3.248951 3.943411 3.767452 14 H 3.959096 4.820840 4.822750 5.649599 5.186834 15 H 2.805567 1.098409 2.793521 3.866020 2.143012 16 H 1.098411 2.805568 2.143013 3.115364 2.793522 6 7 8 9 10 6 H 0.000000 7 H 2.464886 0.000000 8 H 4.286477 5.198924 0.000000 9 C 4.812352 3.799578 4.618682 0.000000 10 H 3.943262 2.970951 4.678017 1.099873 0.000000 11 H 5.649678 4.224047 5.559870 1.098620 1.850894 12 C 5.127775 4.618603 3.799677 1.326177 2.130633 13 H 4.635254 4.677660 2.971532 2.130633 2.510885 14 H 6.153300 5.560045 4.223821 2.131041 3.120714 15 H 3.115363 1.851913 3.866176 2.764679 2.409099 16 H 3.866020 3.866177 1.851914 3.252383 3.371096 11 12 13 14 15 11 H 0.000000 12 C 2.131041 0.000000 13 H 3.120713 1.099872 0.000000 14 H 2.514272 1.098620 1.850892 0.000000 15 H 3.289653 3.253068 3.371687 4.048926 0.000000 16 H 4.048099 2.764227 2.409054 3.289197 2.215408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651996 1.9271819 1.4360080 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7517177177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755512397451E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312430 -0.000007317 -0.000028044 2 6 0.000312512 0.000006762 -0.000027800 3 6 0.000378722 0.000002260 0.000061706 4 1 0.000034541 -0.000000442 0.000012734 5 6 0.000378353 -0.000002854 0.000061217 6 1 0.000034484 0.000000352 0.000012535 7 1 0.000025318 0.000000465 -0.000002467 8 1 0.000025357 -0.000000503 -0.000002418 9 6 -0.000667434 -0.000209702 -0.000028296 10 1 -0.000242420 0.000118992 0.000202606 11 1 0.000134850 0.000122090 -0.000210940 12 6 -0.000667574 0.000210808 -0.000028537 13 1 -0.000242595 -0.000118296 0.000202599 14 1 0.000134650 -0.000122595 -0.000210927 15 1 0.000024424 0.000000453 -0.000006897 16 1 0.000024381 -0.000000473 -0.000007073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667574 RMS 0.000196883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217894817 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.97204 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800142 1.503401 0.498416 2 6 0 0.797887 -1.504713 0.498311 3 6 0 1.657500 0.723485 -0.164559 4 1 0 2.454075 1.180973 -0.779258 5 6 0 1.656263 -0.726037 -0.164805 6 1 0 2.451784 -1.184676 -0.780010 7 1 0 0.854683 -2.600055 0.453660 8 1 0 0.858823 2.598660 0.454156 9 6 0 -2.340593 -0.661237 -0.342870 10 1 0 -1.506138 -1.254396 -0.744971 11 1 0 -3.172421 -1.254440 0.061078 12 6 0 -2.339440 0.664922 -0.343329 13 1 0 -1.503960 1.256352 -0.745844 14 1 0 -3.170234 1.259850 0.060210 15 1 0 -0.013705 -1.107555 1.122839 16 1 0 -0.012432 1.107416 1.122415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008115 0.000000 3 C 1.335241 2.478548 0.000000 4 H 2.114688 3.404123 1.105297 0.000000 5 C 2.478548 1.335241 1.449522 2.156558 0.000000 6 H 3.404123 2.114688 2.156558 2.365650 1.105297 7 H 4.104063 1.097722 3.474569 4.286527 2.130018 8 H 1.097722 4.104063 2.130017 2.464949 3.474569 9 C 3.906102 3.356948 4.234855 5.154901 4.001346 10 H 3.803996 2.630008 3.775910 4.649245 3.258303 11 H 4.855740 4.002144 5.224102 6.188284 4.862759 12 C 3.356867 3.906212 4.001365 4.840881 4.234652 13 H 2.630228 3.803933 3.258323 3.958893 3.775511 14 H 4.001903 4.856000 4.862636 5.687159 5.223931 15 H 2.805235 1.098386 2.793390 3.865911 2.142983 16 H 1.098387 2.805235 2.142984 3.115353 2.793390 6 7 8 9 10 6 H 0.000000 7 H 2.464949 0.000000 8 H 4.286527 5.198716 0.000000 9 C 4.840657 3.821422 4.636641 0.000000 10 H 3.958691 2.970016 4.677284 1.099926 0.000000 11 H 5.687177 4.264079 5.590333 1.098637 1.851003 12 C 5.154370 4.636560 3.821546 1.326159 2.130608 13 H 4.648408 4.676953 2.970611 2.130608 2.510749 14 H 6.187792 5.590495 4.263908 2.131045 3.120732 15 H 3.115352 1.851879 3.865807 2.786021 2.395336 16 H 3.865911 3.865807 1.851881 3.270402 3.361019 11 12 13 14 15 11 H 0.000000 12 C 2.131045 0.000000 13 H 3.120731 1.099925 0.000000 14 H 2.514292 1.098637 1.851001 0.000000 15 H 3.335625 3.271141 3.361680 4.086253 0.000000 16 H 4.085381 2.785529 2.395251 3.335151 2.214972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714264 1.9012406 1.4209785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5761661609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754514575485E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305608 -0.000005274 -0.000008394 2 6 0.000305700 0.000004726 -0.000008162 3 6 0.000348464 0.000000671 0.000046611 4 1 0.000031051 -0.000000094 0.000008105 5 6 0.000348073 -0.000001236 0.000046095 6 1 0.000030969 0.000000019 0.000007912 7 1 0.000024736 0.000000368 -0.000001090 8 1 0.000024779 -0.000000405 -0.000001035 9 6 -0.000632385 -0.000218954 -0.000033787 10 1 -0.000257615 0.000124491 0.000199459 11 1 0.000155892 0.000127231 -0.000208139 12 6 -0.000632622 0.000220025 -0.000034100 13 1 -0.000257772 -0.000123729 0.000199432 14 1 0.000155711 -0.000127807 -0.000208151 15 1 0.000024740 0.000000622 -0.000002296 16 1 0.000024671 -0.000000653 -0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632622 RMS 0.000190837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236700528 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 12.22148 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808948 1.503283 0.498556 2 6 0 0.806697 -1.504610 0.498457 3 6 0 1.667153 0.723482 -0.163445 4 1 0 2.464202 1.181023 -0.777483 5 6 0 1.665905 -0.726050 -0.163705 6 1 0 2.461868 -1.184744 -0.778292 7 1 0 0.863129 -2.599960 0.453567 8 1 0 0.867285 2.598550 0.454081 9 6 0 -2.358349 -0.661213 -0.344045 10 1 0 -1.510781 -1.254300 -0.717998 11 1 0 -3.203348 -1.254447 0.031586 12 6 0 -2.357210 0.664929 -0.344511 13 1 0 -1.508630 1.256298 -0.718887 14 1 0 -3.201189 1.259877 0.030703 15 1 0 -0.004886 -1.107352 1.122888 16 1 0 -0.003650 1.107198 1.122415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.007894 0.000000 3 C 1.335234 2.478486 0.000000 4 H 2.114709 3.404111 1.105294 0.000000 5 C 2.478485 1.335234 1.449533 2.156602 0.000000 6 H 3.404111 2.114708 2.156602 2.365768 1.105294 7 H 4.103847 1.097721 3.474539 4.286578 2.130026 8 H 1.097721 4.103847 2.130026 2.465011 3.474539 9 C 3.927695 3.382106 4.260829 5.180609 4.028814 10 H 3.803341 2.629281 3.783968 4.662063 3.267662 11 H 4.890977 4.044875 5.260421 6.221514 4.901731 12 C 3.382034 3.927824 4.028861 4.868248 4.260630 13 H 2.629513 3.803325 3.267723 3.973978 3.783597 14 H 4.044667 4.891251 4.901650 5.723290 5.260257 15 H 2.804912 1.098361 2.793264 3.865808 2.142955 16 H 1.098362 2.804912 2.142955 3.115342 2.793263 6 7 8 9 10 6 H 0.000000 7 H 2.465011 0.000000 8 H 4.286578 5.198512 0.000000 9 C 4.867971 3.843546 4.654866 0.000000 10 H 3.973715 2.969648 4.676903 1.099984 0.000000 11 H 5.723236 4.304034 5.620867 1.098658 1.851124 12 C 5.180055 4.654784 3.843697 1.326143 2.130581 13 H 4.661230 4.676603 2.970264 2.130581 2.510599 14 H 6.221002 5.621018 4.303926 2.131057 3.120757 15 H 3.115341 1.851843 3.865449 2.808864 2.382892 16 H 3.865807 3.865448 1.851844 3.289740 3.351900 11 12 13 14 15 11 H 0.000000 12 C 2.131057 0.000000 13 H 3.120756 1.099983 0.000000 14 H 2.514326 1.098658 1.851122 0.000000 15 H 3.382711 3.290543 3.352644 4.124681 0.000000 16 H 4.123754 2.808331 2.382769 3.382219 2.214551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766537 1.8759021 1.4063152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4013296214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\UNSUBSTITUTED\RE RUN\DA TS Hessian opt AM1 METHOD IRC.chk" B after Tr= -0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753564681883E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298111 -0.000003868 0.000009556 2 6 0.000298207 0.000003330 0.000009769 3 6 0.000318588 -0.000000343 0.000032329 4 1 0.000027323 0.000000102 0.000004044 5 6 0.000318184 -0.000000199 0.000031798 6 1 0.000027217 -0.000000160 0.000003864 7 1 0.000024082 0.000000308 0.000000207 8 1 0.000024127 -0.000000341 0.000000259 9 6 -0.000597025 -0.000231278 -0.000038226 10 1 -0.000276305 0.000131737 0.000197212 11 1 0.000180474 0.000134178 -0.000206201 12 6 -0.000597358 0.000232315 -0.000038593 13 1 -0.000276435 -0.000130897 0.000197167 14 1 0.000180321 -0.000134840 -0.000206233 15 1 0.000025292 0.000000654 0.000001597 16 1 0.000025197 -0.000000698 0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597358 RMS 0.000186066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259935272 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.47091 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. 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 -0.03630 -12.47091 2 -0.03620 -12.22148 3 -0.03610 -11.97204 4 -0.03600 -11.72260 5 -0.03589 -11.47316 6 -0.03577 -11.22372 7 -0.03565 -10.97429 8 -0.03552 -10.72487 9 -0.03539 -10.47547 10 -0.03525 -10.22608 11 -0.03510 -9.97667 12 -0.03494 -9.72724 13 -0.03478 -9.47779 14 -0.03461 -9.22834 15 -0.03444 -8.97889 16 -0.03427 -8.72945 17 -0.03409 -8.48002 18 -0.03391 -8.23058 19 -0.03372 -7.98115 20 -0.03353 -7.73171 21 -0.03333 -7.48227 22 -0.03312 -7.23282 23 -0.03291 -6.98338 24 -0.03269 -6.73393 25 -0.03245 -6.48448 26 -0.03221 -6.23503 27 -0.03195 -5.98558 28 -0.03168 -5.73614 29 -0.03139 -5.48670 30 -0.03108 -5.23727 31 -0.03075 -4.98785 32 -0.03038 -4.73845 33 -0.02999 -4.48907 34 -0.02954 -4.23970 35 -0.02904 -3.99035 36 -0.02846 -3.74099 37 -0.02777 -3.49163 38 -0.02696 -3.24224 39 -0.02600 -2.99283 40 -0.02485 -2.74339 41 -0.02348 -2.49394 42 -0.02186 -2.24449 43 -0.01997 -1.99504 44 -0.01777 -1.74561 45 -0.01527 -1.49620 46 -0.01247 -1.24682 47 -0.00942 -0.99746 48 -0.00627 -0.74812 49 -0.00328 -0.49877 50 -0.00095 -0.24942 51 0.00000 0.00000 52 -0.00116 0.24949 53 -0.00472 0.49891 54 -0.01037 0.74834 55 -0.01757 0.99775 56 -0.02586 1.24717 57 -0.03492 1.49659 58 -0.04452 1.74602 59 -0.05448 1.99546 60 -0.06462 2.24491 61 -0.07475 2.49436 62 -0.08461 2.74382 63 -0.09392 2.99327 64 -0.10232 3.24272 65 -0.10941 3.49214 66 -0.11476 3.74141 67 -0.11805 3.98949 68 -0.11953 4.22812 69 -0.12039 4.47497 70 -0.12107 4.72435 71 -0.12159 4.97383 72 -0.12199 5.22330 73 -0.12228 5.47278 74 -0.12248 5.72226 75 -0.12260 5.97176 76 -0.12265 6.22131 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808948 1.503283 0.498556 2 6 0 0.806697 -1.504610 0.498457 3 6 0 1.667153 0.723482 -0.163445 4 1 0 2.464202 1.181023 -0.777483 5 6 0 1.665905 -0.726050 -0.163705 6 1 0 2.461868 -1.184744 -0.778292 7 1 0 0.863129 -2.599960 0.453567 8 1 0 0.867285 2.598550 0.454081 9 6 0 -2.358349 -0.661213 -0.344045 10 1 0 -1.510781 -1.254300 -0.717998 11 1 0 -3.203348 -1.254447 0.031586 12 6 0 -2.357210 0.664929 -0.344511 13 1 0 -1.508630 1.256298 -0.718887 14 1 0 -3.201189 1.259877 0.030703 15 1 0 -0.004886 -1.107352 1.122888 16 1 0 -0.003650 1.107198 1.122415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.007894 0.000000 3 C 1.335234 2.478486 0.000000 4 H 2.114709 3.404111 1.105294 0.000000 5 C 2.478485 1.335234 1.449533 2.156602 0.000000 6 H 3.404111 2.114708 2.156602 2.365768 1.105294 7 H 4.103847 1.097721 3.474539 4.286578 2.130026 8 H 1.097721 4.103847 2.130026 2.465011 3.474539 9 C 3.927695 3.382106 4.260829 5.180609 4.028814 10 H 3.803341 2.629281 3.783968 4.662063 3.267662 11 H 4.890977 4.044875 5.260421 6.221514 4.901731 12 C 3.382034 3.927824 4.028861 4.868248 4.260630 13 H 2.629513 3.803325 3.267723 3.973978 3.783597 14 H 4.044667 4.891251 4.901650 5.723290 5.260257 15 H 2.804912 1.098361 2.793264 3.865808 2.142955 16 H 1.098362 2.804912 2.142955 3.115342 2.793263 6 7 8 9 10 6 H 0.000000 7 H 2.465011 0.000000 8 H 4.286578 5.198512 0.000000 9 C 4.867971 3.843546 4.654866 0.000000 10 H 3.973715 2.969648 4.676903 1.099984 0.000000 11 H 5.723236 4.304034 5.620867 1.098658 1.851124 12 C 5.180055 4.654784 3.843697 1.326143 2.130581 13 H 4.661230 4.676603 2.970264 2.130581 2.510599 14 H 6.221002 5.621018 4.303926 2.131057 3.120757 15 H 3.115341 1.851843 3.865449 2.808864 2.382892 16 H 3.865807 3.865448 1.851844 3.289740 3.351900 11 12 13 14 15 11 H 0.000000 12 C 2.131057 0.000000 13 H 3.120756 1.099983 0.000000 14 H 2.514326 1.098658 1.851122 0.000000 15 H 3.382711 3.290543 3.352644 4.124681 0.000000 16 H 4.123754 2.808331 2.382769 3.382219 2.214551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766537 1.8759021 1.4063152 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14469 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18716 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136793 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880662 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136789 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880662 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.887671 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887671 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.222206 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885300 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892650 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222204 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.885298 0.000000 0.000000 0.000000 14 H 0.000000 0.892650 0.000000 0.000000 15 H 0.000000 0.000000 0.883355 0.000000 16 H 0.000000 0.000000 0.000000 0.883350 Mulliken charges: 1 1 C -0.211369 2 C -0.211370 3 C -0.136793 4 H 0.119338 5 C -0.136789 6 H 0.119338 7 H 0.112329 8 H 0.112329 9 C -0.222206 10 H 0.114700 11 H 0.107350 12 C -0.222204 13 H 0.114702 14 H 0.107350 15 H 0.116645 16 H 0.116650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017611 2 C 0.017605 3 C -0.017455 5 C -0.017451 9 C -0.000156 12 C -0.000153 APT charges: 1 1 C -0.211369 2 C -0.211370 3 C -0.136793 4 H 0.119338 5 C -0.136789 6 H 0.119338 7 H 0.112329 8 H 0.112329 9 C -0.222206 10 H 0.114700 11 H 0.107350 12 C -0.222204 13 H 0.114702 14 H 0.107350 15 H 0.116645 16 H 0.116650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017611 2 C 0.017605 3 C -0.017455 5 C -0.017451 9 C -0.000156 12 C -0.000153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= 0.0306 Tot= 0.0349 N-N= 1.314013296214D+02 E-N=-2.188033897717D+02 KE=-2.116753337430D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.744 0.020 56.941 -16.263 0.007 19.311 This type of calculation cannot be archived. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 14:56:24 2014.