Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2660. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk Default route: MaxDisk=10GB ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45689 0.68917 -0.25217 C 0.38088 1.41467 0.51236 C 0.38619 -1.4137 0.51235 C -1.45473 -0.69381 -0.25218 H -2.00302 1.23811 0.52946 H -1.30261 1.23943 -1.19166 H -1.99839 -1.24447 0.52988 H -1.29851 -1.2437 -1.1915 H 0.2764 -2.49779 0.37021 H 0.26767 2.49846 0.37053 C 1.25391 0.70089 -0.28648 H 1.84106 1.2261 -1.05684 C 1.25633 -0.69663 -0.28677 H 1.84475 -1.21945 -1.0578 H 0.08722 1.04701 1.50751 H 0.0912 -1.04718 1.5075 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456888 0.689172 -0.252169 2 6 0 0.380884 1.414666 0.512364 3 6 0 0.386193 -1.413698 0.512352 4 6 0 -1.454727 -0.693813 -0.252183 5 1 0 -2.003016 1.238107 0.529462 6 1 0 -1.302613 1.239430 -1.191659 7 1 0 -1.998385 -1.244473 0.529877 8 1 0 -1.298509 -1.243704 -1.191496 9 1 0 0.276400 -2.497790 0.370208 10 1 0 0.267674 2.498463 0.370526 11 6 0 1.253907 0.700886 -0.286477 12 1 0 1.841057 1.226101 -1.056842 13 6 0 1.256335 -0.696632 -0.286769 14 1 0 1.844749 -1.219451 -1.057796 15 1 0 0.087219 1.047013 1.507505 16 1 0 0.091203 -1.047179 1.507502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118551 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119372 0.000000 5 H 1.100242 2.390490 3.569409 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858178 7 H 2.154947 3.568227 2.390640 1.100185 2.482584 8 H 2.154861 3.576371 2.402128 1.099588 3.101195 9 H 3.680810 3.916431 1.098869 2.576529 4.379271 10 H 2.575926 1.098886 3.916525 3.680361 2.601882 11 C 2.711037 1.381954 2.421264 3.046812 3.400280 12 H 3.436892 2.151759 3.398167 3.898171 4.158533 13 C 3.046839 2.421282 1.382000 2.711284 3.877217 14 H 3.897779 3.398069 2.151855 3.436838 4.833660 15 H 2.368284 1.100779 2.671108 2.916261 2.315635 16 H 2.916838 2.671122 1.100763 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483138 1.858212 0.000000 9 H 4.347358 2.602104 2.547938 0.000000 10 H 2.547820 4.378354 4.347028 4.996260 0.000000 11 C 2.764991 3.876629 3.333964 3.408560 2.153042 12 H 3.146587 4.833500 3.996867 4.283922 2.476251 13 C 3.333973 3.400036 2.764968 2.153151 3.408536 14 H 3.996236 4.158246 3.146194 2.476503 4.283708 15 H 3.042062 3.249063 3.801610 3.727581 1.852563 16 H 3.802207 2.315396 3.042123 1.852568 3.727658 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445555 1.101841 0.000000 15 H 2.167795 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167907 3.112130 2.094196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764428 3.8587570 2.4543922 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014517674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654698081 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=4.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.15D-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=2.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.73D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.25D-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 -- -1.36474 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 C 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 C 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 APT charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= -0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014517674D+02 E-N=-2.403708314001D+02 KE=-2.140082915230D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.370 -0.010 63.267 -7.286 -0.016 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037818 0.000041922 0.000007049 2 6 -0.000030325 -0.000039808 -0.000014146 3 6 -0.000014778 0.000093007 -0.000116115 4 6 0.000101665 -0.000019905 0.000066283 5 1 -0.000004746 -0.000002512 -0.000005775 6 1 -0.000013711 -0.000013544 -0.000008062 7 1 -0.000039463 -0.000015554 -0.000002846 8 1 -0.000011516 0.000001608 -0.000027156 9 1 0.000007711 -0.000003803 0.000003949 10 1 -0.000001878 0.000004073 0.000004693 11 6 -0.000008591 -0.000119411 -0.000021006 12 1 0.000001992 -0.000008568 0.000008009 13 6 -0.000085652 0.000078906 0.000058371 14 1 0.000016464 0.000000795 0.000029350 15 1 0.000017484 0.000016517 0.000011935 16 1 0.000027525 -0.000013724 0.000005466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119411 RMS 0.000041192 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 -1.468056 0.696058 -0.242144 2 6 0 0.337889 1.409990 0.511909 3 6 0 0.343201 -1.409169 0.511907 4 6 0 -1.465893 -0.700726 -0.242167 5 1 0 -2.040865 1.234716 0.528482 6 1 0 -1.340824 1.236163 -1.192356 7 1 0 -2.036251 -1.241209 0.528909 8 1 0 -1.336749 -1.240562 -1.192198 9 1 0 0.245854 -2.495114 0.371411 10 1 0 0.237138 2.495686 0.371727 11 6 0 1.229079 0.695896 -0.284803 12 1 0 1.820647 1.228749 -1.046325 13 6 0 1.231494 -0.691719 -0.285094 14 1 0 1.824369 -1.222162 -1.047279 15 1 0 0.074749 1.051150 1.519752 16 1 0 0.078728 -1.051342 1.519739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083203 0.000000 3 C 2.877712 2.819164 0.000000 4 C 1.396785 2.877044 2.084068 0.000000 5 H 1.100967 2.385260 3.560080 2.161118 0.000000 6 H 1.100365 2.398502 3.569066 2.161027 1.857779 7 H 2.161104 3.558888 2.385433 1.100904 2.475930 8 H 2.161097 3.568448 2.398882 1.100300 3.095727 9 H 3.673896 3.908714 1.099314 2.554679 4.377829 10 H 2.554053 1.099335 3.908809 3.673449 2.608431 11 C 2.697472 1.392444 2.418848 3.035662 3.412373 12 H 3.427249 2.158591 3.401403 3.894982 4.170291 13 C 3.035678 2.418868 1.392483 2.697743 3.883477 14 H 3.894595 3.401310 2.158678 3.427232 4.843481 15 H 2.368674 1.101706 2.672262 2.923526 2.343530 16 H 2.924069 2.672272 1.101685 2.369197 3.271288 6 7 8 9 10 6 H 0.000000 7 H 3.095762 0.000000 8 H 2.476728 1.857826 0.000000 9 H 4.345726 2.608656 2.554096 0.000000 10 H 2.553961 4.376915 4.345403 4.990807 0.000000 11 C 2.778478 3.882896 3.340166 3.402924 2.157364 12 H 3.164850 4.843317 4.010975 4.284519 2.474571 13 C 3.340160 3.412140 2.778477 2.157479 3.402897 14 H 4.010343 4.170026 3.164491 2.474833 4.284305 15 H 3.064899 3.270015 3.820856 3.731481 1.852300 16 H 3.821421 2.343273 3.064960 1.852313 3.731545 11 12 13 14 15 11 C 0.000000 12 H 1.101726 0.000000 13 C 1.387618 2.148202 0.000000 14 H 2.148182 2.450914 1.101724 0.000000 15 H 2.171428 3.108771 2.762810 3.849515 0.000000 16 H 2.762701 3.849387 2.171548 3.109023 2.102495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905228 3.8938654 2.4707559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3014447951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.050403 -0.000080 0.007375 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) = 0.110482978406 A.U. after 12 cycles NFock= 11 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=1.15D-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=7.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.12D-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=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012890757 0.007031550 0.005249394 2 6 -0.014364867 -0.003719467 -0.003146287 3 6 -0.014347186 0.003717914 -0.003240595 4 6 0.012962530 -0.006961894 0.005301032 5 1 -0.000739171 -0.000395803 -0.000535127 6 1 -0.000885233 -0.000399892 -0.000130706 7 1 -0.000776105 0.000374896 -0.000531293 8 1 -0.000885920 0.000385110 -0.000150323 9 1 -0.000197358 0.000190163 -0.000140735 10 1 -0.000206230 -0.000190953 -0.000140087 11 6 0.001711660 -0.004244866 -0.002181363 12 1 0.000468396 0.000164725 0.000560577 13 6 0.001623767 0.004212021 -0.002102050 14 1 0.000484797 -0.000170911 0.000581854 15 1 0.001124910 0.000451946 0.000305950 16 1 0.001135252 -0.000444540 0.000299758 ------------------------------------------------------------------- Cartesian Forces: Max 0.014364867 RMS 0.004580181 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 = 0.000011004 at pt 45 Maximum DWI gradient std dev = 0.023635373 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 0.24946 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453086 0.703721 -0.236005 2 6 0 0.321419 1.405776 0.507933 3 6 0 0.326691 -1.404987 0.507865 4 6 0 -1.450853 -0.708346 -0.235983 5 1 0 -2.052702 1.230711 0.522925 6 1 0 -1.352698 1.232122 -1.196527 7 1 0 -2.048323 -1.237299 0.523246 8 1 0 -1.348634 -1.236574 -1.196381 9 1 0 0.243356 -2.492905 0.369398 10 1 0 0.234569 2.493471 0.369735 11 6 0 1.230967 0.691050 -0.287246 12 1 0 1.827702 1.231488 -1.038945 13 6 0 1.233344 -0.686873 -0.287487 14 1 0 1.831643 -1.224964 -1.039637 15 1 0 0.089359 1.056200 1.527221 16 1 0 0.093382 -1.056314 1.527156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.048217 0.000000 3 C 2.857901 2.810767 0.000000 4 C 1.412068 2.857248 2.048970 0.000000 5 H 1.101468 2.380614 3.550864 2.167511 0.000000 6 H 1.100858 2.395414 3.560848 2.167416 1.856481 7 H 2.167563 3.549895 2.380976 1.101450 2.468014 8 H 2.167482 3.560305 2.395732 1.100835 3.088562 9 H 3.669175 3.901922 1.099856 2.534064 4.377301 10 H 2.533437 1.099874 3.901992 3.668674 2.617181 11 C 2.684572 1.403716 2.417290 3.025408 3.424922 12 H 3.418600 2.166125 3.405387 3.893151 4.182938 13 C 3.025443 2.417329 1.403671 2.684776 3.889986 14 H 3.892955 3.405369 2.166114 3.418703 4.853872 15 H 2.369038 1.102272 2.674482 2.931682 2.372232 16 H 2.932239 2.674454 1.102252 2.369473 3.293120 6 7 8 9 10 6 H 0.000000 7 H 3.088616 0.000000 8 H 2.468698 1.856525 0.000000 9 H 4.344575 2.617634 2.562121 0.000000 10 H 2.561951 4.376506 4.344247 4.986383 0.000000 11 C 2.791930 3.889624 3.346132 3.397665 2.161747 12 H 3.184302 4.853753 4.025571 4.285404 2.472863 13 C 3.346118 3.424849 2.791929 2.161787 3.397658 14 H 4.025160 4.182929 3.184158 2.472996 4.285292 15 H 3.086953 3.292079 3.839614 3.736363 1.851110 16 H 3.840122 2.372234 3.086999 1.851132 3.736380 11 12 13 14 15 11 C 0.000000 12 H 1.101461 0.000000 13 C 1.377926 2.144309 0.000000 14 H 2.144298 2.456455 1.101468 0.000000 15 H 2.174602 3.104476 2.764086 3.850717 0.000000 16 H 2.763953 3.850556 2.174610 3.104580 2.112518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4024298 3.9272047 2.4855590 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3878590375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000185 -0.000003 0.000135 Rot= 1.000000 0.000001 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106909891736 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=3.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.70D-04 Max=6.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.32D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.95D-08 Max=6.99D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.96D-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 0.026005603 0.012901844 0.010763895 2 6 -0.028454732 -0.007599992 -0.007074530 3 6 -0.028493023 0.007507367 -0.007089132 4 6 0.026049309 -0.012821815 0.010772374 5 1 -0.001514063 -0.000712188 -0.000930929 6 1 -0.001631107 -0.000696610 -0.000360905 7 1 -0.001520036 0.000707469 -0.000935515 8 1 -0.001634329 0.000691169 -0.000360885 9 1 -0.000416472 0.000379970 -0.000314075 10 1 -0.000416075 -0.000380905 -0.000312732 11 6 0.002908984 -0.007085322 -0.003990013 12 1 0.001025576 0.000401651 0.001149675 13 6 0.002893763 0.007099284 -0.003969750 14 1 0.001035847 -0.000399562 0.001160584 15 1 0.002079820 0.000789448 0.000746960 16 1 0.002080936 -0.000781808 0.000744981 ------------------------------------------------------------------- Cartesian Forces: Max 0.028493023 RMS 0.009052559 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 = 0.000011227 at pt 13 Maximum DWI gradient std dev = 0.012655376 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.49886 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437820 0.711065 -0.229649 2 6 0 0.304817 1.401364 0.503617 3 6 0 0.310068 -1.400629 0.503543 4 6 0 -1.435563 -0.715642 -0.229626 5 1 0 -2.063569 1.226195 0.517302 6 1 0 -1.363522 1.227687 -1.199758 7 1 0 -2.059229 -1.232826 0.517610 8 1 0 -1.359479 -1.232176 -1.199616 9 1 0 0.240341 -2.490445 0.367119 10 1 0 0.231562 2.491002 0.367465 11 6 0 1.232591 0.687010 -0.289546 12 1 0 1.835201 1.234525 -1.030900 13 6 0 1.234959 -0.682825 -0.289777 14 1 0 1.839207 -1.227986 -1.031539 15 1 0 0.103159 1.061196 1.533356 16 1 0 0.107191 -1.061261 1.533284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.012703 0.000000 3 C 2.837594 2.801998 0.000000 4 C 1.426708 2.836949 2.013448 0.000000 5 H 1.102205 2.374894 3.540416 2.173251 0.000000 6 H 1.101603 2.390608 3.551083 2.173217 1.854282 7 H 2.173306 3.539472 2.375274 1.102180 2.459024 8 H 2.173283 3.550551 2.390924 1.101579 3.080119 9 H 3.663608 3.894735 1.100532 2.512904 4.375382 10 H 2.512281 1.100552 3.894801 3.663112 2.624846 11 C 2.671191 1.414274 2.416253 3.014974 3.436043 12 H 3.410085 2.173626 3.409485 3.891412 4.194926 13 C 3.015011 2.416294 1.414222 2.671401 3.895641 14 H 3.891253 3.409478 2.173603 3.410232 4.863494 15 H 2.367572 1.103061 2.676549 2.938184 2.398813 16 H 2.938730 2.676526 1.103039 2.367993 3.313136 6 7 8 9 10 6 H 0.000000 7 H 3.080176 0.000000 8 H 2.459866 1.854324 0.000000 9 H 4.341887 2.625315 2.568525 0.000000 10 H 2.568355 4.374604 4.341568 4.981454 0.000000 11 C 2.803680 3.895298 3.351168 3.392932 2.165204 12 H 3.203184 4.863362 4.039686 4.286425 2.470995 13 C 3.351153 3.435993 2.803694 2.165240 3.392926 14 H 4.039320 4.194960 3.203102 2.471117 4.286328 15 H 3.106250 3.312129 3.855905 3.740733 1.849360 16 H 3.856397 2.398834 3.106296 1.849387 3.740745 11 12 13 14 15 11 C 0.000000 12 H 1.101144 0.000000 13 C 1.369837 2.141445 0.000000 14 H 2.141436 2.462515 1.101149 0.000000 15 H 2.176833 3.099262 2.765211 3.851351 0.000000 16 H 2.765083 3.851194 2.176838 3.099354 2.122461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154455 3.9625216 2.5007205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4919182748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000137 0.000000 0.000132 Rot= 1.000000 0.000000 0.000072 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) = 0.101246917546 A.U. after 13 cycles NFock= 12 Conv=0.19D-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=3.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.90D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.69D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.36D-08 Max=6.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.84D-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 0.036724018 0.016888456 0.015430378 2 6 -0.039598484 -0.011007707 -0.010774407 3 6 -0.039642239 0.010874664 -0.010777463 4 6 0.036771084 -0.016770880 0.015426876 5 1 -0.001939876 -0.001019820 -0.001217645 6 1 -0.002025845 -0.000994416 -0.000412788 7 1 -0.001947173 0.001012177 -0.001218723 8 1 -0.002031418 0.000987591 -0.000413901 9 1 -0.000665153 0.000548965 -0.000487729 10 1 -0.000662691 -0.000551060 -0.000486182 11 6 0.003322634 -0.008221664 -0.005163764 12 1 0.001515335 0.000615512 0.001708248 13 6 0.003309476 0.008240306 -0.005145301 14 1 0.001526502 -0.000611719 0.001716132 15 1 0.002671121 0.001043703 0.000908524 16 1 0.002672710 -0.001034107 0.000907746 ------------------------------------------------------------------- Cartesian Forces: Max 0.039642239 RMS 0.012599267 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 = 0.000013813 at pt 28 Maximum DWI gradient std dev = 0.007622319 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74826 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422235 0.717922 -0.223060 2 6 0 0.288153 1.396671 0.498862 3 6 0 0.293386 -1.395992 0.498789 4 6 0 -1.419960 -0.722448 -0.223040 5 1 0 -2.073071 1.221260 0.511802 6 1 0 -1.372962 1.222847 -1.201991 7 1 0 -2.068765 -1.227929 0.512108 8 1 0 -1.368948 -1.227368 -1.201856 9 1 0 0.236705 -2.487684 0.364503 10 1 0 0.227939 2.488230 0.364857 11 6 0 1.233847 0.683767 -0.291645 12 1 0 1.843039 1.237798 -1.022174 13 6 0 1.236210 -0.679575 -0.291869 14 1 0 1.847098 -1.231238 -1.022781 15 1 0 0.115808 1.066068 1.538091 16 1 0 0.119848 -1.066088 1.538016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.976689 0.000000 3 C 2.816568 2.792668 0.000000 4 C 1.440372 2.815929 1.977436 0.000000 5 H 1.103159 2.367766 3.528498 2.178198 0.000000 6 H 1.102580 2.383782 3.539448 2.178240 1.851281 7 H 2.178258 3.527571 2.368160 1.103132 2.449193 8 H 2.178309 3.538926 2.384110 1.102555 3.070536 9 H 3.656942 3.887018 1.101379 2.491145 4.371845 10 H 2.490525 1.101402 3.887082 3.656453 2.630866 11 C 2.657187 1.423893 2.415503 3.004137 3.445306 12 H 3.401598 2.180932 3.413444 3.889517 4.205862 13 C 3.004174 2.415546 1.423837 2.657408 3.900052 14 H 3.889385 3.413445 2.180903 3.401782 4.872106 15 H 2.363987 1.104082 2.678325 2.942610 2.422508 16 H 2.943145 2.678311 1.104058 2.364406 3.330762 6 7 8 9 10 6 H 0.000000 7 H 3.070599 0.000000 8 H 2.450218 1.851328 0.000000 9 H 4.337392 2.631342 2.572936 0.000000 10 H 2.572760 4.371084 4.337085 4.975922 0.000000 11 C 2.813324 3.899724 3.354916 3.388647 2.167702 12 H 3.221059 4.871965 4.052923 4.287470 2.469005 13 C 3.354894 3.445277 2.813362 2.167740 3.388641 14 H 4.052584 4.205933 3.221030 2.469125 4.287383 15 H 3.122349 3.329778 3.869322 3.744473 1.847051 16 H 3.869799 2.422542 3.122406 1.847085 3.744485 11 12 13 14 15 11 C 0.000000 12 H 1.100790 0.000000 13 C 1.363344 2.139604 0.000000 14 H 2.139598 2.469039 1.100794 0.000000 15 H 2.178095 3.093182 2.766102 3.851369 0.000000 16 H 2.765980 3.851214 2.178103 3.093274 2.132160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303190 4.0004961 2.5165796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6196336583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000084 0.000000 0.000136 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) = 0.940345503316E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.05D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.66D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.04D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=5.66D-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 0.044814506 0.018807722 0.019112767 2 6 -0.047520006 -0.013889882 -0.014155915 3 6 -0.047568750 0.013729647 -0.014152288 4 6 0.044861076 -0.018663307 0.019102692 5 1 -0.001997224 -0.001282332 -0.001370526 6 1 -0.002063705 -0.001252064 -0.000299822 7 1 -0.002005095 0.001274365 -0.001371011 8 1 -0.002071263 0.001245325 -0.000301487 9 1 -0.000953942 0.000716307 -0.000667723 10 1 -0.000950142 -0.000719285 -0.000666136 11 6 0.002965822 -0.007898511 -0.005635257 12 1 0.001882472 0.000792361 0.002193645 13 6 0.002956807 0.007916498 -0.005617227 14 1 0.001893865 -0.000786919 0.002200370 15 1 0.002876468 0.001182415 0.000814028 16 1 0.002879113 -0.001172341 0.000813892 ------------------------------------------------------------------- Cartesian Forces: Max 0.047568750 RMS 0.015159827 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 = 0.000011753 at pt 45 Maximum DWI gradient std dev = 0.005153742 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.99765 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406363 0.724244 -0.216250 2 6 0 0.271479 1.391700 0.493658 3 6 0 0.276696 -1.391078 0.493587 4 6 0 -1.404073 -0.728719 -0.216234 5 1 0 -2.080947 1.216006 0.506606 6 1 0 -1.380776 1.217685 -1.203199 7 1 0 -2.076672 -1.222706 0.506910 8 1 0 -1.376794 -1.222231 -1.203071 9 1 0 0.232351 -2.484617 0.361514 10 1 0 0.223603 2.485150 0.361874 11 6 0 1.234718 0.681234 -0.293527 12 1 0 1.851063 1.241266 -1.012817 13 6 0 1.237079 -0.677036 -0.293745 14 1 0 1.855167 -1.234682 -1.013399 15 1 0 0.127026 1.070688 1.541388 16 1 0 0.131079 -1.070670 1.541313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.940263 0.000000 3 C 2.794843 2.782783 0.000000 4 C 1.452966 2.794209 1.941018 0.000000 5 H 1.104271 2.359013 3.515044 2.182341 0.000000 6 H 1.103724 2.374774 3.525896 2.182461 1.847613 7 H 2.182405 3.514130 2.359421 1.104241 2.438716 8 H 2.182534 3.525384 2.375118 1.103696 3.060037 9 H 3.649108 3.878766 1.102378 2.468776 4.366579 10 H 2.468158 1.102402 3.878828 3.648629 2.634886 11 C 2.642562 1.432569 2.414919 2.992852 3.452511 12 H 3.393030 2.187963 3.417180 3.887325 4.215446 13 C 2.992888 2.414965 1.432510 2.642795 3.903007 14 H 3.887212 3.417188 2.187930 3.393246 4.879475 15 H 2.358093 1.105284 2.679661 2.944719 2.442752 16 H 2.945246 2.679657 1.105259 2.358515 3.345529 6 7 8 9 10 6 H 0.000000 7 H 3.060107 0.000000 8 H 2.439920 1.847664 0.000000 9 H 4.330999 2.635365 2.575052 0.000000 10 H 2.574869 4.365833 4.330704 4.969774 0.000000 11 C 2.820655 3.902691 3.357149 3.384735 2.169335 12 H 3.237528 4.879327 4.064982 4.288498 2.466911 13 C 3.357118 3.452500 2.820717 2.169376 3.384729 14 H 4.064660 4.215547 3.237546 2.467033 4.288418 15 H 3.134938 3.344561 3.879563 3.747451 1.844256 16 H 3.880029 2.442799 3.135011 1.844296 3.747465 11 12 13 14 15 11 C 0.000000 12 H 1.100406 0.000000 13 C 1.358272 2.138673 0.000000 14 H 2.138670 2.475952 1.100411 0.000000 15 H 2.178433 3.086319 2.766672 3.850733 0.000000 16 H 2.766556 3.850581 2.178446 3.086412 2.141362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4472823 4.0413537 2.5332522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7732570629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000031 0.000000 0.000144 Rot= 1.000000 0.000000 0.000107 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) = 0.857369512748E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.99D-06 Max=5.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.22D-09 Max=2.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050812036 0.019276086 0.021978318 2 6 -0.052953759 -0.016286660 -0.017196110 3 6 -0.053008522 0.016108647 -0.017188116 4 6 0.050856696 -0.019112584 0.021964136 5 1 -0.001793723 -0.001484245 -0.001402947 6 1 -0.001848732 -0.001453943 -0.000095672 7 1 -0.001802201 0.001476956 -0.001403262 8 1 -0.001857754 0.001448188 -0.000097696 9 1 -0.001260527 0.000871482 -0.000845993 10 1 -0.001255691 -0.000875385 -0.000844413 11 6 0.002125486 -0.006862060 -0.005619366 12 1 0.002131076 0.000931539 0.002602334 13 6 0.002122162 0.006877384 -0.005601594 14 1 0.002142600 -0.000924953 0.002608299 15 1 0.002793694 0.001224553 0.000570871 16 1 0.002797160 -0.001215005 0.000571212 ------------------------------------------------------------------- Cartesian Forces: Max 0.053008522 RMS 0.016981937 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 = 0.000008668 at pt 45 Maximum DWI gradient std dev = 0.003844641 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24704 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390257 0.730033 -0.209245 2 6 0 0.254845 1.386482 0.488024 3 6 0 0.260044 -1.385916 0.487956 4 6 0 -1.387954 -0.734457 -0.209233 5 1 0 -2.087080 1.210541 0.501858 6 1 0 -1.386863 1.212296 -1.203431 7 1 0 -2.082836 -1.217266 0.502162 8 1 0 -1.382915 -1.216861 -1.203311 9 1 0 0.227264 -2.481267 0.358149 10 1 0 0.218534 2.481784 0.358515 11 6 0 1.235215 0.679288 -0.295195 12 1 0 1.859125 1.244884 -1.002896 13 6 0 1.237576 -0.675085 -0.295408 14 1 0 1.863271 -1.238275 -1.003458 15 1 0 0.136658 1.074971 1.543309 16 1 0 0.140723 -1.074920 1.543236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.903541 0.000000 3 C 2.772512 2.772402 0.000000 4 C 1.464492 2.771883 1.904303 0.000000 5 H 1.105494 2.348565 3.500110 2.185736 0.000000 6 H 1.104987 2.363592 3.510527 2.185927 1.843453 7 H 2.185804 3.499208 2.348985 1.105463 2.427810 8 H 2.186005 3.510024 2.363954 1.104957 3.048890 9 H 3.640159 3.870027 1.103503 2.445853 4.359620 10 H 2.445239 1.103530 3.870088 3.639691 2.636753 11 C 2.627369 1.440376 2.414405 2.981121 3.457625 12 H 3.384293 2.194677 3.420644 3.884741 4.223506 13 C 2.981156 2.414453 1.440315 2.627615 3.904428 14 H 3.884644 3.420658 2.194641 3.384537 4.885484 15 H 2.349872 1.106631 2.680477 2.944465 2.459270 16 H 2.944987 2.680484 1.106604 2.350302 3.357217 6 7 8 9 10 6 H 0.000000 7 H 3.048967 0.000000 8 H 2.429160 1.843510 0.000000 9 H 4.322771 2.637233 2.574793 0.000000 10 H 2.574602 4.358889 4.322490 4.963059 0.000000 11 C 2.825648 3.904121 3.357776 3.381114 2.170247 12 H 3.252340 4.885329 4.075681 4.289478 2.464731 13 C 3.357737 3.457631 2.825736 2.170290 3.381107 14 H 4.075373 4.223635 3.252403 2.464858 4.289402 15 H 3.143971 3.356261 3.886582 3.749619 1.841077 16 H 3.887037 2.459332 3.144065 1.841123 3.749635 11 12 13 14 15 11 C 0.000000 12 H 1.100001 0.000000 13 C 1.354375 2.138491 0.000000 14 H 2.138490 2.483162 1.100006 0.000000 15 H 2.177955 3.078786 2.766875 3.849457 0.000000 16 H 2.766765 3.849309 2.177973 3.078881 2.149895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4663743 4.0851009 2.5507603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9529392415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000018 0.000000 0.000155 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) = 0.766767696189E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.63D-05 Max=3.79D-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=6.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.41D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.16D-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 0.055240521 0.018913689 0.024200894 2 6 -0.056625949 -0.018229588 -0.019866380 3 6 -0.056688558 0.018040954 -0.019856301 4 6 0.055284215 -0.018737403 0.024184869 5 1 -0.001439109 -0.001627102 -0.001344219 6 1 -0.001489001 -0.001602611 0.000141026 7 1 -0.001448018 0.001621033 -0.001344536 8 1 -0.001498949 0.001598292 0.000138831 9 1 -0.001560009 0.001005938 -0.001014531 10 1 -0.001554337 -0.001010709 -0.001012968 11 6 0.001067903 -0.005654065 -0.005332539 12 1 0.002282403 0.001037356 0.002943221 13 6 0.001070093 0.005665814 -0.005314883 14 1 0.002293963 -0.001030028 0.002948655 15 1 0.002530440 0.001200775 0.000264103 16 1 0.002534392 -0.001192344 0.000264759 ------------------------------------------------------------------- Cartesian Forces: Max 0.056688558 RMS 0.018288519 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 = 0.000006251 at pt 45 Maximum DWI gradient std dev = 0.002891084 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49644 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373974 0.735323 -0.202076 2 6 0 0.238291 1.381059 0.482000 3 6 0 0.243471 -1.380547 0.481935 4 6 0 -1.371658 -0.739695 -0.202068 5 1 0 -2.091486 1.204960 0.497654 6 1 0 -1.391253 1.206759 -1.202793 7 1 0 -2.087272 -1.211704 0.497956 8 1 0 -1.387339 -1.211336 -1.202681 9 1 0 0.221483 -2.477679 0.354425 10 1 0 0.212774 2.478179 0.354796 11 6 0 1.235368 0.677801 -0.296663 12 1 0 1.867115 1.248610 -0.992473 13 6 0 1.237730 -0.673596 -0.296870 14 1 0 1.871301 -1.241975 -0.993018 15 1 0 0.144674 1.078879 1.543981 16 1 0 0.148752 -1.078801 1.543911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.866637 0.000000 3 C 2.749711 2.761611 0.000000 4 C 1.475020 2.749088 1.867403 0.000000 5 H 1.106799 2.336476 3.483837 2.188481 0.000000 6 H 1.106339 2.350388 3.493535 2.188725 1.838981 7 H 2.188551 3.482947 2.336906 1.106766 2.416668 8 H 2.188806 3.493041 2.350767 1.106308 3.037342 9 H 3.630229 3.860883 1.104736 2.422473 4.351112 10 H 2.421863 1.104765 3.860943 3.629771 2.636496 11 C 2.611689 1.447429 2.413892 2.968978 3.460750 12 H 3.375329 2.201064 3.423824 3.881720 4.230001 13 C 2.969012 2.413943 1.447366 2.611946 3.904346 14 H 3.881637 3.423844 2.201026 3.375599 4.890120 15 H 2.339452 1.108097 2.680761 2.941966 2.472065 16 H 2.942484 2.680780 1.108068 2.339890 3.365841 6 7 8 9 10 6 H 0.000000 7 H 3.037426 0.000000 8 H 2.418099 1.839042 0.000000 9 H 4.312880 2.636977 2.572259 0.000000 10 H 2.572061 4.350396 4.312612 4.955866 0.000000 11 C 2.828428 3.904048 3.356829 3.377712 2.170589 12 H 3.265417 4.889960 4.084972 4.290393 2.462483 13 C 3.356781 3.460773 2.828541 2.170636 3.377705 14 H 4.084674 4.230156 3.265522 2.462613 4.290322 15 H 3.149634 3.364895 3.890540 3.751006 1.837618 16 H 3.890988 2.472143 3.149747 1.837668 3.751027 11 12 13 14 15 11 C 0.000000 12 H 1.099582 0.000000 13 C 1.351399 2.138893 0.000000 14 H 2.138893 2.490589 1.099586 0.000000 15 H 2.176797 3.070703 2.766708 3.847592 0.000000 16 H 2.766604 3.847448 2.176818 3.070799 2.157684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4874898 4.1315897 2.5690531 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1572801011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000061 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) = 0.670777789811E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=3.17D-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=8.19D-07 Max=6.55D-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=9.51D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-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 0.058410986 0.018111734 0.025880506 2 6 -0.058978316 -0.019729810 -0.022129170 3 6 -0.059051710 0.019536680 -0.022119614 4 6 0.058456808 -0.017928436 0.025865115 5 1 -0.001014555 -0.001719403 -0.001223836 6 1 -0.001066632 -0.001707172 0.000374052 7 1 -0.001023630 0.001714769 -0.001224222 8 1 -0.001077015 0.001704408 0.000371863 9 1 -0.001833434 0.001114935 -0.001168068 10 1 -0.001827063 -0.001120423 -0.001166506 11 6 -0.000037188 -0.004535333 -0.004914855 12 1 0.002358187 0.001115183 0.003226117 13 6 -0.000030585 0.004543273 -0.004897202 14 1 0.002369685 -0.001107435 0.003231188 15 1 0.002170174 0.001138240 -0.000053076 16 1 0.002174287 -0.001131211 -0.000052291 ------------------------------------------------------------------- Cartesian Forces: Max 0.059051710 RMS 0.019202829 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 = 0.000004945 at pt 33 Maximum DWI gradient std dev = 0.002227744 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74584 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357565 0.740165 -0.194774 2 6 0 0.221847 1.375478 0.475634 3 6 0 0.227005 -1.375019 0.475571 4 6 0 -1.355237 -0.744486 -0.194771 5 1 0 -2.094272 1.199330 0.494037 6 1 0 -1.394070 1.201123 -1.201410 7 1 0 -2.090087 -1.206088 0.494338 8 1 0 -1.390190 -1.205707 -1.201305 9 1 0 0.215078 -2.473903 0.350364 10 1 0 0.206391 2.474384 0.350740 11 6 0 1.235213 0.676662 -0.297951 12 1 0 1.874965 1.252417 -0.981587 13 6 0 1.237577 -0.672455 -0.298154 14 1 0 1.879188 -1.245757 -0.982115 15 1 0 0.151142 1.082419 1.543563 16 1 0 0.155234 -1.082321 1.543495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.829648 0.000000 3 C 2.726579 2.750502 0.000000 4 C 1.484653 2.725965 1.830415 0.000000 5 H 1.108165 2.322880 3.466402 2.190674 0.000000 6 H 1.107760 2.335394 3.475149 2.190942 1.834347 7 H 2.190745 3.465526 2.323318 1.108130 2.405422 8 H 2.191025 3.474666 2.335787 1.107727 3.025578 9 H 3.619477 3.851424 1.106058 2.398737 4.341242 10 H 2.398136 1.106089 3.851482 3.619031 2.634263 11 C 2.595607 1.453853 2.413341 2.956474 3.462065 12 H 3.366115 2.207133 3.426733 3.878260 4.234988 13 C 2.956509 2.413396 1.453789 2.595873 3.902865 14 H 3.878191 3.426760 2.207094 3.366406 4.893450 15 H 2.327048 1.109664 2.680553 2.937442 2.481342 16 H 2.937958 2.680586 1.109633 2.327493 3.371583 6 7 8 9 10 6 H 0.000000 7 H 3.025669 0.000000 8 H 2.406834 1.834411 0.000000 9 H 4.301532 2.634743 2.567661 0.000000 10 H 2.567457 4.340542 4.301277 4.948295 0.000000 11 C 2.829209 3.902575 3.354415 3.374470 2.170502 12 H 3.276818 4.893285 4.092907 4.291244 2.460170 13 C 3.354360 3.462103 2.829346 2.170552 3.374463 14 H 4.092619 4.235166 3.276962 2.460306 4.291177 15 H 3.152245 3.370645 3.891726 3.751698 1.833970 16 H 3.892167 2.481434 3.152378 1.834024 3.751724 11 12 13 14 15 11 C 0.000000 12 H 1.099152 0.000000 13 C 1.349119 2.139737 0.000000 14 H 2.139738 2.498177 1.099156 0.000000 15 H 2.175091 3.062163 2.766196 3.845204 0.000000 16 H 2.766099 3.845064 2.175116 3.062260 2.164744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104507 4.1805957 2.5880408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3841169250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000097 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) = 0.571190122635E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.91D-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=7.72D-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 0.060419335 0.017056651 0.027039117 2 6 -0.060179764 -0.020765915 -0.023926634 3 6 -0.060267938 0.020574377 -0.023920651 4 6 0.060471954 -0.016872355 0.027027164 5 1 -0.000574373 -0.001770194 -0.001065170 6 1 -0.000636944 -0.001776698 0.000582862 7 1 -0.000583308 0.001766979 -0.001065644 8 1 -0.000647329 0.001775384 0.000580856 9 1 -0.002068201 0.001195160 -0.001303686 10 1 -0.002061214 -0.001201133 -0.001302091 11 6 -0.001094756 -0.003590853 -0.004442629 12 1 0.002375982 0.001169646 0.003458105 13 6 -0.001085213 0.003595135 -0.004424918 14 1 0.002387307 -0.001161738 0.003462954 15 1 0.001770241 0.001057061 -0.000350175 16 1 0.001774219 -0.001051508 -0.000349462 ------------------------------------------------------------------- Cartesian Forces: Max 0.060471954 RMS 0.019760889 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 = 0.000004839 at pt 19 Maximum DWI gradient std dev = 0.001775255 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99525 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341076 0.744608 -0.187366 2 6 0 0.205534 1.369784 0.468971 3 6 0 0.210666 -1.369376 0.468908 4 6 0 -1.338732 -0.748880 -0.187365 5 1 0 -2.095588 1.193684 0.491015 6 1 0 -1.395485 1.195404 -1.199407 7 1 0 -2.091432 -1.200450 0.491314 8 1 0 -1.391638 -1.199990 -1.199308 9 1 0 0.208109 -2.469984 0.345973 10 1 0 0.199445 2.470445 0.346354 11 6 0 1.234785 0.675780 -0.299084 12 1 0 1.882652 1.256297 -0.970233 13 6 0 1.237152 -0.671572 -0.299282 14 1 0 1.886912 -1.249611 -0.970745 15 1 0 0.156194 1.085633 1.542212 16 1 0 0.160297 -1.085519 1.542147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.792658 0.000000 3 C 2.703244 2.739165 0.000000 4 C 1.493490 2.702641 1.793417 0.000000 5 H 1.109575 2.307956 3.447981 2.192392 0.000000 6 H 1.109236 2.318869 3.455588 2.192644 1.829665 7 H 2.192463 3.447122 2.308396 1.109540 2.394138 8 H 2.192726 3.455119 2.319270 1.109202 3.013704 9 H 3.608050 3.841738 1.107455 2.374734 4.330187 10 H 2.374147 1.107487 3.841793 3.607617 2.630252 11 C 2.579202 1.459762 2.412737 2.943659 3.461772 12 H 3.356655 2.212897 3.429406 3.874395 4.238580 13 C 2.943697 2.412795 1.459698 2.579473 3.900116 14 H 3.874339 3.429438 2.212860 3.356962 4.895584 15 H 2.312911 1.111317 2.679929 2.931156 2.487411 16 H 2.931672 2.679975 1.111285 2.313358 3.374710 6 7 8 9 10 6 H 0.000000 7 H 3.013801 0.000000 8 H 2.395396 1.829731 0.000000 9 H 4.288913 2.630727 2.561243 0.000000 10 H 2.561037 4.329504 4.288672 4.940436 0.000000 11 C 2.828234 3.899832 3.350674 3.371349 2.170101 12 H 3.286702 4.895413 4.099609 4.292046 2.457792 13 C 3.350612 3.461824 2.828393 2.170153 3.371343 14 H 4.099331 4.238780 3.286882 2.457933 4.291982 15 H 3.152179 3.373779 3.890474 3.751812 1.830206 16 H 3.890910 2.487517 3.152330 1.830263 3.751844 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 C 1.347355 2.140917 0.000000 14 H 2.140918 2.505912 1.098718 0.000000 15 H 2.172950 3.053222 2.765382 3.842357 0.000000 16 H 2.765290 3.842221 2.172976 3.053318 2.171156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350644 4.2318805 2.6076203 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6311600915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000127 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) = 0.469763557504E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=7.91D-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=4.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.61D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.36D-09 Max=5.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061188246 0.015796683 0.027634576 2 6 -0.060193970 -0.021278253 -0.025174035 3 6 -0.060301457 0.021094926 -0.025175010 4 6 0.061253038 -0.015618067 0.027629054 5 1 -0.000153955 -0.001786163 -0.000884479 6 1 -0.000235058 -0.001817413 0.000755669 7 1 -0.000162409 0.001784182 -0.000885032 8 1 -0.000245055 0.001817286 0.000754029 9 1 -0.002255894 0.001242890 -0.001419897 10 1 -0.002248340 -0.001249055 -0.001418224 11 6 -0.002051932 -0.002823189 -0.003952715 12 1 0.002348631 0.001203625 0.003642665 13 6 -0.002041071 0.002824194 -0.003934919 14 1 0.002359642 -0.001195786 0.003647415 15 1 0.001368004 0.000970952 -0.000609760 16 1 0.001371580 -0.000966812 -0.000609336 ------------------------------------------------------------------- Cartesian Forces: Max 0.061253038 RMS 0.019935703 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 = 0.000005361 at pt 19 Maximum DWI gradient std dev = 0.001480433 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24467 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324541 0.748689 -0.179869 2 6 0 0.189368 1.364020 0.462045 3 6 0 0.194468 -1.363661 0.461981 4 6 0 -1.322177 -0.752913 -0.179869 5 1 0 -2.095597 1.188020 0.488575 6 1 0 -1.395679 1.189580 -1.196890 7 1 0 -2.091466 -1.194792 0.488873 8 1 0 -1.391863 -1.194165 -1.196796 9 1 0 0.200612 -2.465961 0.341235 10 1 0 0.191974 2.466403 0.341622 11 6 0 1.234114 0.675088 -0.300084 12 1 0 1.890205 1.260262 -0.958348 13 6 0 1.236484 -0.670880 -0.300277 14 1 0 1.894500 -1.253551 -0.958846 15 1 0 0.159986 1.088586 1.540069 16 1 0 0.164100 -1.088461 1.540004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.755735 0.000000 3 C 2.679810 2.727686 0.000000 4 C 1.501604 2.679222 1.756472 0.000000 5 H 1.111016 2.291887 3.428728 2.193677 0.000000 6 H 1.110755 2.301059 3.435034 2.193859 1.825016 7 H 2.193743 3.427892 2.292321 1.110981 2.382815 8 H 2.193936 3.434583 2.301460 1.110721 3.001754 9 H 3.596055 3.831902 1.108911 2.350525 4.318085 10 H 2.349960 1.108944 3.831955 3.595636 2.624660 11 C 2.562535 1.465252 2.412074 2.930574 3.460066 12 H 3.346988 2.218361 3.431884 3.870181 4.240923 13 C 2.930618 2.412137 1.465189 2.562805 3.896223 14 H 3.870141 3.431921 2.218328 3.347305 4.896649 15 H 2.297289 1.113042 2.678987 2.923373 2.490618 16 H 2.923890 2.679048 1.113010 2.297732 3.375514 6 7 8 9 10 6 H 0.000000 7 H 3.001857 0.000000 8 H 2.383748 1.825083 0.000000 9 H 4.275155 2.625127 2.553230 0.000000 10 H 2.553025 4.317421 4.274930 4.932371 0.000000 11 C 2.825735 3.895945 3.345737 3.368323 2.169482 12 H 3.295289 4.896473 4.105245 4.292828 2.455338 13 C 3.345670 3.460129 2.825912 2.169535 3.368319 14 H 4.104976 4.241140 3.295501 2.455484 4.292769 15 H 3.149800 3.374590 3.887109 3.751487 1.826384 16 H 3.887540 2.490735 3.149964 1.826441 3.751526 11 12 13 14 15 11 C 0.000000 12 H 1.098270 0.000000 13 C 1.345969 2.142363 0.000000 14 H 2.142364 2.513817 1.098273 0.000000 15 H 2.170459 3.043882 2.764315 3.839104 0.000000 16 H 2.764228 3.838971 2.170487 3.043976 2.177050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5611614 4.2852300 2.6276918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8964001702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = 0.368509107418E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.23D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.96D-08 Max=5.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.31D-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 0.060512120 0.014296936 0.027576564 2 6 -0.058843177 -0.021170420 -0.025759803 3 6 -0.058973940 0.021002570 -0.025771071 4 6 0.060593954 -0.014131396 0.027580284 5 1 0.000222612 -0.001770421 -0.000691943 6 1 0.000116813 -0.001831632 0.000884552 7 1 0.000215005 0.001769364 -0.000692549 8 1 0.000107560 0.001832317 0.000883461 9 1 -0.002389731 0.001252938 -0.001515734 10 1 -0.002381642 -0.001258960 -0.001513927 11 6 -0.002874317 -0.002205236 -0.003459884 12 1 0.002284898 0.001217698 0.003779338 13 6 -0.002863811 0.002203496 -0.003442025 14 1 0.002295413 -0.001210142 0.003784103 15 1 0.000987658 0.000889069 -0.000820636 16 1 0.000990583 -0.000886183 -0.000820728 ------------------------------------------------------------------- Cartesian Forces: Max 0.060593954 RMS 0.019657326 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= -0.0004527369 Current lowest Hessian eigenvalue = 0.0020906065 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006295 at pt 19 Maximum DWI gradient std dev = 0.001315004 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49410 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307989 0.752421 -0.172295 2 6 0 0.173368 1.358232 0.454881 3 6 0 0.178428 -1.357916 0.454812 4 6 0 -1.305600 -0.756603 -0.172292 5 1 0 -2.094445 1.182306 0.486708 6 1 0 -1.394817 1.183598 -1.193949 7 1 0 -2.090337 -1.189081 0.487004 8 1 0 -1.391029 -1.188181 -1.193858 9 1 0 0.192578 -2.461870 0.336093 10 1 0 0.183967 2.462293 0.336486 11 6 0 1.233218 0.674534 -0.300971 12 1 0 1.897697 1.264346 -0.945792 13 6 0 1.235590 -0.670327 -0.301159 14 1 0 1.902026 -1.257611 -0.946274 15 1 0 0.162678 1.091366 1.537242 16 1 0 0.166800 -1.091234 1.537176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.718946 0.000000 3 C 2.656356 2.716153 0.000000 4 C 1.509026 2.655789 1.719644 0.000000 5 H 1.112474 2.274849 3.408768 2.194522 0.000000 6 H 1.112308 2.282179 3.413621 2.194566 1.820464 7 H 2.194579 3.407961 2.275266 1.112440 2.371391 8 H 2.194635 3.413194 2.282568 1.112275 2.989700 9 H 3.583549 3.821997 1.110409 2.326140 4.305017 10 H 2.325607 1.110441 3.822045 3.583148 2.617650 11 C 2.545655 1.470387 2.411357 2.917243 3.457110 12 H 3.337183 2.223513 3.434216 3.865701 4.242167 13 C 2.917296 2.411424 1.470328 2.545917 3.891287 14 H 3.865678 3.434258 2.223487 3.337502 4.896776 15 H 2.280408 1.114826 2.677852 2.914333 2.491283 16 H 2.914851 2.677926 1.114795 2.280838 3.374270 6 7 8 9 10 6 H 0.000000 7 H 2.989809 0.000000 8 H 2.371782 1.820530 0.000000 9 H 4.260315 2.618103 2.543785 0.000000 10 H 2.543590 4.304375 4.260108 4.924170 0.000000 11 C 2.821900 3.891013 3.339704 3.365384 2.168723 12 H 3.302840 4.896593 4.110005 4.293640 2.452792 13 C 3.339633 3.457181 2.822094 2.168776 3.365384 14 H 4.109746 4.242398 3.303079 2.452941 4.293586 15 H 3.145425 3.373354 3.881913 3.750885 1.822555 16 H 3.882338 2.491406 3.145596 1.822610 3.750933 11 12 13 14 15 11 C 0.000000 12 H 1.097818 0.000000 13 C 1.344863 2.144037 0.000000 14 H 2.144039 2.521960 1.097822 0.000000 15 H 2.167680 3.034086 2.763046 3.835476 0.000000 16 H 2.762964 3.835348 2.167707 3.034175 2.182604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886153 4.3404760 2.6481656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1783207081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000173 0.000000 0.000251 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.269871221657E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=4.96D-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=3.04D-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 0.058097662 0.012479359 0.026741629 2 6 -0.055860920 -0.020315736 -0.025550503 3 6 -0.056016645 0.020170918 -0.025574683 4 6 0.058199187 -0.012334618 0.026756565 5 1 0.000536723 -0.001722082 -0.000493422 6 1 0.000403200 -0.001817437 0.000962581 7 1 0.000530336 0.001721531 -0.000494038 8 1 0.000395021 0.001818475 0.000962204 9 1 -0.002462157 0.001218187 -0.001589924 10 1 -0.002453583 -0.001223716 -0.001587929 11 6 -0.003530635 -0.001704128 -0.002966712 12 1 0.002190224 0.001209654 0.003863199 13 6 -0.003522194 0.001700324 -0.002948888 14 1 0.002200006 -0.001202591 0.003868078 15 1 0.000645864 0.000817950 -0.000973669 16 1 0.000647910 -0.000816091 -0.000974488 ------------------------------------------------------------------- Cartesian Forces: Max 0.058199187 RMS 0.018828574 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 = 0.000007486 at pt 19 Maximum DWI gradient std dev = 0.001272029 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74353 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291451 0.755789 -0.164643 2 6 0 0.157561 1.352474 0.447483 3 6 0 0.162572 -1.352197 0.447405 4 6 0 -1.289029 -0.759931 -0.164634 5 1 0 -2.092246 1.176482 0.485423 6 1 0 -1.393032 1.177367 -1.190648 7 1 0 -2.088158 -1.183260 0.485717 8 1 0 -1.389271 -1.181946 -1.190557 9 1 0 0.183935 -2.457747 0.330426 10 1 0 0.175354 2.458152 0.330827 11 6 0 1.232103 0.674082 -0.301765 12 1 0 1.905265 1.268607 -0.932313 13 6 0 1.234477 -0.669877 -0.301948 14 1 0 1.909627 -1.261848 -0.932778 15 1 0 0.164419 1.094095 1.533810 16 1 0 0.168546 -1.093957 1.533740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.682370 0.000000 3 C 2.632943 2.704675 0.000000 4 C 1.515722 2.632407 1.683008 0.000000 5 H 1.113930 2.256999 3.388195 2.194864 0.000000 6 H 1.113882 2.262405 3.391432 2.194685 1.816071 7 H 2.194907 3.387427 2.257387 1.113899 2.359745 8 H 2.194740 3.391039 2.262769 1.113851 2.977460 9 H 3.570528 3.812110 1.111928 2.301584 4.290996 10 H 2.301098 1.111958 3.812153 3.570149 2.609328 11 C 2.528597 1.475204 2.410593 2.903671 3.453023 12 H 3.327356 2.228305 3.436454 3.861064 4.242471 13 C 2.903737 2.410663 1.475151 2.528843 3.885367 14 H 3.861061 3.436500 2.228289 3.327667 4.896094 15 H 2.262466 1.116652 2.676681 2.904244 2.489667 16 H 2.904765 2.676770 1.116623 2.262868 3.371209 6 7 8 9 10 6 H 0.000000 7 H 2.977575 0.000000 8 H 2.359316 1.816133 0.000000 9 H 4.244355 2.609759 2.532989 0.000000 10 H 2.532812 4.290380 4.244170 4.915907 0.000000 11 C 2.816867 3.885097 3.332625 3.362541 2.167901 12 H 3.309657 4.895905 4.114106 4.294556 2.450129 13 C 3.332551 3.453097 2.817072 2.167953 3.362545 14 H 4.113858 4.242711 3.309919 2.450281 4.294508 15 H 3.139309 3.370304 3.875112 3.750213 1.818774 16 H 3.875529 2.489788 3.139479 1.818825 3.750270 11 12 13 14 15 11 C 0.000000 12 H 1.097360 0.000000 13 C 1.343961 2.145935 0.000000 14 H 2.145936 2.530458 1.097363 0.000000 15 H 2.164646 3.023700 2.761634 3.831484 0.000000 16 H 2.761556 3.831360 2.164671 3.023782 2.188056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173510 4.3975037 2.6689597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4759604650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000194 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) = 0.176829949249E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=2.19D-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 0.053601909 0.010254917 0.024987990 2 6 -0.050939048 -0.018567543 -0.024399681 3 6 -0.051116809 0.018452775 -0.024437690 4 6 0.053721343 -0.010138235 0.025014376 5 1 0.000771115 -0.001635986 -0.000292432 6 1 0.000610461 -0.001768355 0.000982446 7 1 0.000766285 0.001635446 -0.000292997 8 1 0.000603636 0.001769226 0.000982884 9 1 -0.002462461 0.001129515 -0.001640084 10 1 -0.002453515 -0.001134232 -0.001637852 11 6 -0.003981893 -0.001289774 -0.002468038 12 1 0.002067155 0.001173712 0.003883548 13 6 -0.003977151 0.001284764 -0.002450421 14 1 0.002075894 -0.001167355 0.003888615 15 1 0.000356050 0.000763307 -0.001059484 16 1 0.000357029 -0.000762182 -0.001061179 ------------------------------------------------------------------- Cartesian Forces: Max 0.053721343 RMS 0.017338934 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 = 0.000008796 at pt 19 Maximum DWI gradient std dev = 0.001372408 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99296 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274970 0.758725 -0.156901 2 6 0 0.141998 1.346824 0.439831 3 6 0 0.146949 -1.346579 0.439739 4 6 0 -1.272507 -0.762834 -0.156881 5 1 0 -2.089078 1.170451 0.484774 6 1 0 -1.390429 1.170739 -1.187033 7 1 0 -2.085005 -1.177232 0.485067 8 1 0 -1.386690 -1.175316 -1.186940 9 1 0 0.174524 -2.453647 0.324005 10 1 0 0.165979 2.454035 0.324415 11 6 0 1.230758 0.673707 -0.302477 12 1 0 1.913143 1.273135 -0.917469 13 6 0 1.233133 -0.669502 -0.302654 14 1 0 1.917537 -1.266353 -0.917914 15 1 0 0.165345 1.096952 1.529811 16 1 0 0.169474 -1.096811 1.529733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.646132 0.000000 3 C 2.609624 2.693408 0.000000 4 C 1.521561 2.609128 1.646684 0.000000 5 H 1.115364 2.238488 3.367088 2.194562 0.000000 6 H 1.115464 2.241880 3.368502 2.194043 1.811920 7 H 2.194585 3.366370 2.238828 1.115337 2.347686 8 H 2.194077 3.368155 2.242200 1.115437 2.964894 9 H 3.556913 3.802374 1.113442 2.276839 4.275958 10 H 2.276418 1.113469 3.802411 3.556562 2.599728 11 C 2.511393 1.479698 2.409789 2.889841 3.447874 12 H 3.317702 2.232632 3.438656 3.856427 4.242005 13 C 2.889924 2.409861 1.479654 2.511611 3.878474 14 H 3.856447 3.438707 2.232631 3.317993 4.894743 15 H 2.243636 1.118497 2.675713 2.893295 2.485946 16 H 2.893815 2.675816 1.118472 2.243996 3.366522 6 7 8 9 10 6 H 0.000000 7 H 2.965016 0.000000 8 H 2.346058 1.811975 0.000000 9 H 4.227113 2.600124 2.520808 0.000000 10 H 2.520661 4.275376 4.226957 4.907689 0.000000 11 C 2.810712 3.878206 3.324485 3.359829 2.167099 12 H 3.316132 4.894547 4.117818 4.295691 2.447322 13 C 3.324408 3.447946 2.810922 2.167147 3.359840 14 H 4.117581 4.242244 3.316410 2.447473 4.295652 15 H 3.131632 3.365632 3.866879 3.749774 1.815118 16 H 3.867286 2.486056 3.131792 1.815161 3.749842 11 12 13 14 15 11 C 0.000000 12 H 1.096895 0.000000 13 C 1.343211 2.148081 0.000000 14 H 2.148082 2.539492 1.096897 0.000000 15 H 2.161370 3.012477 2.760156 3.827107 0.000000 16 H 2.760082 3.826987 2.161390 3.012548 2.193767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6473442 4.4562492 2.6899836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7888407516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = 0.929242007621E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=8.60D-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 0.046674312 0.007559242 0.022172600 2 6 -0.043779787 -0.015774504 -0.022161278 3 6 -0.043969271 0.015694964 -0.022211106 4 6 0.046802926 -0.007476168 0.022207826 5 1 0.000906887 -0.001502002 -0.000092317 6 1 0.000722535 -0.001672350 0.000936256 7 1 0.000903836 0.001500927 -0.000092739 8 1 0.000717258 0.001672497 0.000937486 9 1 -0.002373742 0.000976221 -0.001661610 10 1 -0.002364679 -0.000979894 -0.001659133 11 6 -0.004170172 -0.000936239 -0.001951471 12 1 0.001914884 0.001098722 0.003821040 13 6 -0.004170567 0.000931132 -0.001934362 14 1 0.001922192 -0.001093282 0.003826319 15 1 0.000131787 0.000731734 -0.001067464 16 1 0.000131599 -0.000731000 -0.001070046 ------------------------------------------------------------------- Cartesian Forces: Max 0.046802926 RMS 0.015080421 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 = 0.000010074 at pt 19 Maximum DWI gradient std dev = 0.001684538 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.24239 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258629 0.761078 -0.149036 2 6 0 0.126783 1.341428 0.431855 3 6 0 0.131660 -1.341207 0.431742 4 6 0 -1.256116 -0.765163 -0.149002 5 1 0 -2.084966 1.164065 0.484913 6 1 0 -1.387092 1.163477 -1.183130 7 1 0 -2.080903 -1.170853 0.485205 8 1 0 -1.383374 -1.168057 -1.183030 9 1 0 0.164040 -2.449666 0.316375 10 1 0 0.155536 2.450041 0.316797 11 6 0 1.229154 0.673388 -0.303110 12 1 0 1.921754 1.278068 -0.900460 13 6 0 1.231527 -0.669186 -0.303281 14 1 0 1.926179 -1.271263 -0.900881 15 1 0 0.165593 1.100269 1.525237 16 1 0 0.169719 -1.100124 1.525146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610468 0.000000 3 C 2.586467 2.682639 0.000000 4 C 1.526243 2.586026 1.610905 0.000000 5 H 1.116747 2.219484 3.345541 2.193344 0.000000 6 H 1.117040 2.220735 3.344826 2.192311 1.808148 7 H 2.193344 3.344889 2.219756 1.116726 2.334922 8 H 2.192320 3.344540 2.220990 1.117019 2.951789 9 H 3.542524 3.793036 1.114917 2.251882 4.259752 10 H 2.251546 1.114938 3.793065 3.542212 2.588793 11 C 2.494092 1.483804 2.408961 2.875717 3.441677 12 H 3.308588 2.236292 3.440901 3.852057 4.240998 13 C 2.875818 2.409036 1.483772 2.494270 3.870554 14 H 3.852101 3.440954 2.236308 3.308846 4.892906 15 H 2.224106 1.120333 2.675385 2.881696 2.480194 16 H 2.882211 2.675501 1.120313 2.224405 3.360393 6 7 8 9 10 6 H 0.000000 7 H 2.951917 0.000000 8 H 2.331537 1.808193 0.000000 9 H 4.208245 2.589138 2.507036 0.000000 10 H 2.506936 4.259213 4.208130 4.899714 0.000000 11 C 2.803456 3.870290 3.315189 3.357335 2.166434 12 H 3.322875 4.892704 4.121559 4.297238 2.444332 13 C 3.315110 3.441740 2.803666 2.166475 3.357354 14 H 4.121333 4.241229 3.323161 2.444479 4.297210 15 H 3.122512 3.359525 3.857371 3.750118 1.811715 16 H 3.857760 2.480278 3.122648 1.811746 3.750197 11 12 13 14 15 11 C 0.000000 12 H 1.096431 0.000000 13 C 1.342576 2.150543 0.000000 14 H 2.150544 2.549335 1.096432 0.000000 15 H 2.157832 2.999953 2.758743 3.822286 0.000000 16 H 2.758672 3.822171 2.157844 3.000008 2.200397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785964 4.5166610 2.7110815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1165450978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000243 0.000000 0.000388 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) = 0.221729358310E-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=3.84D-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=2.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037022346 0.004413144 0.018178266 2 6 -0.034178344 -0.011809252 -0.018714079 3 6 -0.034359133 0.011766492 -0.018769439 4 6 0.037142235 -0.004365958 0.018215819 5 1 0.000921167 -0.001303169 0.000100676 6 1 0.000716146 -0.001509029 0.000816825 7 1 0.000919865 0.001301055 0.000100494 8 1 0.000712443 0.001507933 0.000818604 9 1 -0.002167705 0.000747515 -0.001645659 10 1 -0.002159051 -0.000750076 -0.001643014 11 6 -0.004000186 -0.000619918 -0.001393340 12 1 0.001726624 0.000963891 0.003640992 13 6 -0.004006668 0.000616189 -0.001377303 14 1 0.001732033 -0.000959554 0.003646422 15 1 -0.000010252 0.000732699 -0.000986013 16 1 -0.000011520 -0.000731962 -0.000989251 ------------------------------------------------------------------- Cartesian Forces: Max 0.037142235 RMS 0.011974016 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 = 0.000011092 at pt 19 Maximum DWI gradient std dev = 0.002412065 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49178 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242657 0.762524 -0.140976 2 6 0 0.112166 1.336626 0.423375 3 6 0 0.116958 -1.336417 0.423233 4 6 0 -1.240089 -0.766593 -0.140924 5 1 0 -2.079881 1.157099 0.486224 6 1 0 -1.383181 1.155162 -1.178931 7 1 0 -2.075821 -1.163905 0.486515 8 1 0 -1.379481 -1.159754 -1.178820 9 1 0 0.151902 -2.446052 0.306506 10 1 0 0.143448 2.446415 0.306944 11 6 0 1.227236 0.673115 -0.303631 12 1 0 1.932011 1.283606 -0.879652 13 6 0 1.229604 -0.668914 -0.303794 14 1 0 1.936463 -1.276777 -0.880041 15 1 0 0.165371 1.104820 1.519993 16 1 0 0.169486 -1.104669 1.519884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575954 0.000000 3 C 2.563677 2.673048 0.000000 4 C 1.529119 2.563310 1.576245 0.000000 5 H 1.118040 2.200284 3.323807 2.190698 0.000000 6 H 1.118598 2.199176 3.320439 2.188853 1.805030 7 H 2.190671 3.323241 2.200464 1.118027 2.321008 8 H 2.188834 3.320234 2.199343 1.118585 2.937812 9 H 3.527038 3.784691 1.116304 2.226750 4.242152 10 H 2.226523 1.116318 3.784712 3.526780 2.576366 11 C 2.476856 1.487334 2.408167 2.861280 3.434404 12 H 3.300860 2.238866 3.443319 3.848538 4.239916 13 C 2.861398 2.408243 1.487316 2.476984 3.861494 14 H 3.848605 3.443374 2.238901 3.301069 4.890955 15 H 2.204206 1.122113 2.676727 2.869869 2.472360 16 H 2.870368 2.676853 1.122100 2.204422 3.353162 6 7 8 9 10 6 H 0.000000 7 H 2.937948 0.000000 8 H 2.314920 1.805062 0.000000 9 H 4.187093 2.576636 2.491162 0.000000 10 H 2.491135 4.241675 4.187035 4.892474 0.000000 11 C 2.795137 3.861238 3.304593 3.355267 2.166100 12 H 3.331150 4.890750 4.126195 4.299547 2.441125 13 C 3.304506 3.434448 2.795338 2.166131 3.355296 14 H 4.125978 4.240122 3.331432 2.441261 4.299534 15 H 3.112031 3.352332 3.846876 3.752522 1.808824 16 H 3.847234 2.472400 3.112126 1.808840 3.752612 11 12 13 14 15 11 C 0.000000 12 H 1.095995 0.000000 13 C 1.342032 2.153444 0.000000 14 H 2.153446 2.560386 1.095996 0.000000 15 H 2.153957 2.985176 2.757703 3.816927 0.000000 16 H 2.757636 3.816821 2.153957 2.985208 2.209493 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7109754 4.5784740 2.7318022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4566829452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000288 0.000000 0.000489 Rot= 1.000000 0.000000 0.000318 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) = -0.312319390943E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.024578697 0.001072152 0.012981904 2 6 -0.022226633 -0.006648448 -0.014027067 3 6 -0.022367085 0.006638070 -0.014076380 4 6 0.024662685 -0.001058072 0.013010952 5 1 0.000785685 -0.001011619 0.000271504 6 1 0.000553595 -0.001242658 0.000622725 7 1 0.000785653 0.001008238 0.000271616 8 1 0.000551185 0.001240017 0.000624482 9 1 -0.001793696 0.000438283 -0.001574268 10 1 -0.001786467 -0.000439896 -0.001571722 11 6 -0.003297478 -0.000315848 -0.000745669 12 1 0.001479269 0.000727482 0.003276771 13 6 -0.003309774 0.000315512 -0.000731620 14 1 0.001482210 -0.000724346 0.003282090 15 1 -0.000047986 0.000780869 -0.000806016 16 1 -0.000049859 -0.000779736 -0.000809301 ------------------------------------------------------------------- Cartesian Forces: Max 0.024662685 RMS 0.008039164 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 = 0.000011334 at pt 19 Maximum DWI gradient std dev = 0.004268243 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 = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 3.74103 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227998 0.762318 -0.132578 2 6 0 0.098988 1.333542 0.413866 3 6 0 0.103689 -1.333331 0.413690 4 6 0 -1.225382 -0.766388 -0.132509 5 1 0 -2.073803 1.149309 0.489839 6 1 0 -1.379542 1.145061 -1.174313 7 1 0 -2.069741 -1.156154 0.490133 8 1 0 -1.375862 -1.149687 -1.174189 9 1 0 0.137067 -2.443647 0.291404 10 1 0 0.128669 2.443998 0.291864 11 6 0 1.225009 0.672893 -0.303814 12 1 0 1.946390 1.289852 -0.851144 13 6 0 1.227365 -0.668689 -0.303966 14 1 0 1.950863 -1.282995 -0.851487 15 1 0 0.165300 1.113166 1.513775 16 1 0 0.169398 -1.112999 1.513639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544600 0.000000 3 C 2.542350 2.666877 0.000000 4 C 1.528708 2.542083 1.544729 0.000000 5 H 1.119174 2.181910 3.303146 2.185641 0.000000 6 H 1.120120 2.178047 3.296082 2.182375 1.803169 7 H 2.185597 3.302694 2.181979 1.119170 2.305466 8 H 2.182334 3.295986 2.178108 1.120116 2.922584 9 H 3.510181 3.779365 1.117527 2.202082 4.223345 10 H 2.201986 1.117533 3.779376 3.510003 2.562478 11 C 2.460602 1.489780 2.407718 2.846979 3.426224 12 H 3.297176 2.239431 3.446222 3.847687 4.240276 13 C 2.847097 2.407788 1.489774 2.460672 3.851357 14 H 3.847764 3.446276 2.239477 3.297323 4.890111 15 H 2.185144 1.123728 2.683157 2.859540 2.462383 16 H 2.859993 2.683286 1.123723 2.185258 3.346364 6 7 8 9 10 6 H 0.000000 7 H 2.922730 0.000000 8 H 2.294751 1.803186 0.000000 9 H 4.162602 2.562641 2.472094 0.000000 10 H 2.472168 4.222962 4.162631 4.887652 0.000000 11 C 2.786466 3.851122 3.293004 3.354209 2.166474 12 H 3.344731 4.889916 4.134376 4.303264 2.437751 13 C 3.292895 3.426240 2.786653 2.166492 3.354246 14 H 4.134159 4.240434 3.344997 2.437861 4.303269 15 H 3.100544 3.345603 3.836774 3.761104 1.807076 16 H 3.837075 2.462350 3.100580 1.807076 3.761200 11 12 13 14 15 11 C 0.000000 12 H 1.095719 0.000000 13 C 1.341584 2.156916 0.000000 14 H 2.156921 2.572851 1.095719 0.000000 15 H 2.149524 2.965863 2.758110 3.811074 0.000000 16 H 2.758054 3.810984 2.149511 2.965862 2.226169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7429570 4.6394720 2.7500485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7909238854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000384 -0.000001 0.000670 Rot= 1.000000 0.000000 0.000408 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) = -0.640439407897E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.010255351 -0.001487648 0.006954848 2 6 -0.009128559 -0.000741759 -0.008455350 3 6 -0.009193176 0.000750296 -0.008483058 4 6 0.010276919 0.001478277 0.006963232 5 1 0.000476062 -0.000587149 0.000383538 6 1 0.000177436 -0.000809870 0.000379005 7 1 0.000476102 0.000583245 0.000383746 8 1 0.000175558 0.000806130 0.000379813 9 1 -0.001160709 0.000080522 -0.001407023 10 1 -0.001156705 -0.000081523 -0.001405276 11 6 -0.001715540 0.000005339 0.000099303 12 1 0.001087989 0.000297839 0.002589615 13 6 -0.001730347 0.000000336 0.000109693 14 1 0.001087812 -0.000295770 0.002594143 15 1 0.000036536 0.000891837 -0.000541975 16 1 0.000035270 -0.000890101 -0.000544251 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276919 RMS 0.003703363 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 = 0.000009351 at pt 33 Maximum DWI gradient std dev = 0.010646399 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 = 0.24804 NET REACTION COORDINATE UP TO THIS POINT = 3.98906 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220006 0.759848 -0.124287 2 6 0 0.091044 1.336568 0.402251 3 6 0 0.095688 -1.336341 0.402047 4 6 0 -1.217390 -0.763947 -0.124219 5 1 0 -2.068050 1.142416 0.499126 6 1 0 -1.382364 1.134290 -1.168714 7 1 0 -2.063998 -1.149327 0.499416 8 1 0 -1.378725 -1.138993 -1.168588 9 1 0 0.121380 -2.445768 0.262565 10 1 0 0.113015 2.446109 0.263042 11 6 0 1.223899 0.672754 -0.302068 12 1 0 1.969913 1.294047 -0.810630 13 6 0 1.226229 -0.668532 -0.302206 14 1 0 1.974379 -1.287138 -0.810908 15 1 0 0.167686 1.134643 1.506065 16 1 0 0.171781 -1.134435 1.505902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526008 0.000000 3 C 2.530235 2.672913 0.000000 4 C 1.523797 2.530086 1.526029 0.000000 5 H 1.119902 2.169969 3.291720 2.178624 0.000000 6 H 1.121336 2.163279 3.279626 2.172899 1.803308 7 H 2.178595 3.291401 2.169955 1.119903 2.291746 8 H 2.172867 3.279658 2.163270 1.121336 2.908826 9 H 3.496419 3.785036 1.118456 2.184131 4.210063 10 H 2.184135 1.118456 3.785043 3.496343 2.551939 11 C 2.451911 1.489992 2.409377 2.838245 3.420442 12 H 3.306361 2.236747 3.449963 3.855568 4.247775 13 C 2.838309 2.409426 1.489988 2.451950 3.843689 14 H 3.855606 3.450006 2.236774 3.306458 4.894911 15 H 2.173525 1.124746 2.707360 2.860228 2.452040 16 H 2.860576 2.707475 1.124746 2.173557 3.348804 6 7 8 9 10 6 H 0.000000 7 H 2.908984 0.000000 8 H 2.273286 1.803315 0.000000 9 H 4.138433 2.552007 2.450750 0.000000 10 H 2.450908 4.209800 4.138576 4.891885 0.000000 11 C 2.785085 3.843517 3.287390 3.355523 2.167534 12 H 3.375130 4.894766 4.154660 4.307556 2.434767 13 C 3.287212 3.420433 2.785272 2.167539 3.355554 14 H 4.154403 4.247874 3.375380 2.434825 4.307573 15 H 3.091455 3.348175 3.835958 3.790485 1.807772 16 H 3.836150 2.451927 3.091438 1.807768 3.790574 11 12 13 14 15 11 C 0.000000 12 H 1.095983 0.000000 13 C 1.341288 2.159463 0.000000 14 H 2.159471 2.581189 1.095983 0.000000 15 H 2.144358 2.939474 2.764380 3.807562 0.000000 16 H 2.764352 3.807509 2.144337 2.939437 2.269081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610881 4.6803835 2.7535239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9775785951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000545 -0.000001 0.000813 Rot= 1.000000 0.000000 0.000450 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) = -0.789588153111E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=4.99D-07 Max=3.71D-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 0.000379284 -0.000959593 0.002590920 2 6 -0.000996407 0.002921432 -0.004419110 3 6 -0.000998622 -0.002915057 -0.004423520 4 6 0.000364498 0.000944366 0.002584370 5 1 0.000138552 -0.000136008 0.000390716 6 1 -0.000308141 -0.000264420 0.000223273 7 1 0.000137621 0.000134177 0.000390340 8 1 -0.000309880 0.000261582 0.000222908 9 1 -0.000356465 -0.000063956 -0.001100821 10 1 -0.000356436 0.000063453 -0.001100761 11 6 0.000639135 0.000270187 0.001180381 12 1 0.000406209 -0.000295499 0.001501164 13 6 0.000630369 -0.000259097 0.001185232 14 1 0.000403443 0.000296782 0.001503548 15 1 0.000112934 0.000976020 -0.000364059 16 1 0.000113904 -0.000974368 -0.000364581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423520 RMS 0.001354379 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 = 0.000002181 at pt 32 Maximum DWI gradient std dev = 0.033496902 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 = 0.23857 NET REACTION COORDINATE UP TO THIS POINT = 4.22763 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221381 0.758665 -0.117956 2 6 0 0.089337 1.345328 0.390045 3 6 0 0.093985 -1.345089 0.389835 4 6 0 -1.218794 -0.762805 -0.117903 5 1 0 -2.064502 1.140019 0.513465 6 1 0 -1.397273 1.129401 -1.162007 7 1 0 -2.060481 -1.146962 0.513735 8 1 0 -1.393678 -1.134187 -1.161894 9 1 0 0.114731 -2.451745 0.225239 10 1 0 0.106337 2.452084 0.225706 11 6 0 1.226445 0.672617 -0.296788 12 1 0 1.991563 1.291512 -0.779072 13 6 0 1.228754 -0.668366 -0.296915 14 1 0 1.995994 -1.284537 -0.779317 15 1 0 0.170745 1.167598 1.497931 16 1 0 0.174893 -1.167346 1.497756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523227 0.000000 3 C 2.532553 2.690421 0.000000 4 C 1.521472 2.532477 1.523235 0.000000 5 H 1.120257 2.167120 3.293952 2.175911 0.000000 6 H 1.121795 2.159977 3.279507 2.168513 1.803472 7 H 2.175899 3.293710 2.167102 1.120259 2.286985 8 H 2.168498 3.279610 2.159973 1.121796 2.903248 9 H 3.494240 3.800732 1.119021 2.179118 4.211045 10 H 2.179130 1.119020 3.800739 3.494217 2.552815 11 C 2.455858 1.489058 2.413515 2.841061 3.421302 12 H 3.323253 2.233426 3.452363 3.868302 4.259726 13 C 2.841057 2.413534 1.489054 2.455902 3.843502 14 H 3.868278 3.452381 2.233432 3.323332 4.902794 15 H 2.171711 1.125000 2.747247 2.875447 2.442594 16 H 2.875696 2.747339 1.125001 2.171721 3.362686 6 7 8 9 10 6 H 0.000000 7 H 2.903408 0.000000 8 H 2.263591 1.803475 0.000000 9 H 4.127374 2.552888 2.436266 0.000000 10 H 2.436407 4.210842 4.127568 4.903837 0.000000 11 C 2.800206 3.843396 3.298180 3.357091 2.166598 12 H 3.414254 4.902710 4.182155 4.306172 2.431169 13 C 3.297934 3.421297 2.800415 2.166595 3.357106 14 H 4.181843 4.259800 3.414505 2.431185 4.306183 15 H 3.087945 3.362172 3.849714 3.836994 1.809035 16 H 3.849817 2.442460 3.087920 1.809032 3.837068 11 12 13 14 15 11 C 0.000000 12 H 1.095918 0.000000 13 C 1.340984 2.157655 0.000000 14 H 2.157658 2.576053 1.095918 0.000000 15 H 2.140216 2.918129 2.776980 3.811870 0.000000 16 H 2.776979 3.811852 2.140198 2.918082 2.334948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545235 4.6840763 2.7366602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9131229249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000274 0.000000 0.000300 Rot= 1.000000 0.000000 0.000097 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) = -0.874402753865E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=4.92D-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 -0.000679235 -0.000074687 0.001647754 2 6 -0.000284847 0.002617477 -0.003400497 3 6 -0.000281003 -0.002615223 -0.003401316 4 6 -0.000684911 0.000065146 0.001643819 5 1 0.000111631 -0.000046923 0.000345407 6 1 -0.000405964 -0.000084589 0.000221365 7 1 0.000110943 0.000046593 0.000344860 8 1 -0.000406649 0.000082804 0.000221087 9 1 -0.000097291 0.000061688 -0.000858255 10 1 -0.000097390 -0.000062000 -0.000858617 11 6 0.001095307 0.000129665 0.001666705 12 1 0.000230775 -0.000236995 0.000739372 13 6 0.001091409 -0.000121686 0.001668548 14 1 0.000229318 0.000237804 0.000739925 15 1 0.000032945 0.000864233 -0.000360123 16 1 0.000034962 -0.000863307 -0.000360033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401316 RMS 0.001085908 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 = 0.000000944 at pt 46 Maximum DWI gradient std dev = 0.031812595 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 = 0.24687 NET REACTION COORDINATE UP TO THIS POINT = 4.47450 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224112 0.758336 -0.112128 2 6 0 0.088292 1.354415 0.377474 3 6 0 0.092957 -1.354172 0.377264 4 6 0 -1.221538 -0.762504 -0.112086 5 1 0 -2.060421 1.138231 0.529784 6 1 0 -1.416130 1.126902 -1.154353 7 1 0 -2.056421 -1.145183 0.530031 8 1 0 -1.412549 -1.131762 -1.154251 9 1 0 0.111257 -2.457081 0.186288 10 1 0 0.102835 2.457421 0.186738 11 6 0 1.230212 0.672413 -0.290034 12 1 0 2.008734 1.287779 -0.755470 13 6 0 1.232509 -0.668139 -0.290156 14 1 0 2.013135 -1.280748 -0.755705 15 1 0 0.171986 1.203088 1.489237 16 1 0 0.176225 -1.202807 1.489055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522309 0.000000 3 C 2.537098 2.708590 0.000000 4 C 1.520842 2.537059 1.522312 0.000000 5 H 1.120617 2.164925 3.297328 2.174515 0.000000 6 H 1.122028 2.159060 3.283127 2.166573 1.803208 7 H 2.174509 3.297128 2.164911 1.120618 2.283418 8 H 2.166565 3.283258 2.159063 1.122027 2.899756 9 H 3.494448 3.816357 1.119471 2.176456 4.214314 10 H 2.176465 1.119470 3.816364 3.494449 2.556877 11 C 2.462263 1.488178 2.417784 2.846354 3.423062 12 H 3.338486 2.230718 3.454445 3.879724 4.269925 13 C 2.846316 2.417786 1.488176 2.462308 3.844303 14 H 3.879668 3.454446 2.230716 3.338553 4.908951 15 H 2.170544 1.125132 2.789679 2.893043 2.430719 16 H 2.893236 2.789754 1.125132 2.170544 3.376869 6 7 8 9 10 6 H 0.000000 7 H 2.899912 0.000000 8 H 2.258667 1.803207 0.000000 9 H 4.120092 2.556963 2.423943 0.000000 10 H 2.424059 4.214142 4.120301 4.914509 0.000000 11 C 2.820768 3.844232 3.314530 3.357481 2.164380 12 H 3.451764 4.908900 4.209321 4.302476 2.426575 13 C 3.314256 3.423059 2.820982 2.164374 3.357486 14 H 4.208985 4.269986 3.452006 2.426572 4.302481 15 H 3.084880 3.376426 3.866563 3.885641 1.809595 16 H 3.866619 2.430587 3.084853 1.809593 3.885703 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 C 1.340555 2.155147 0.000000 14 H 2.155147 2.568530 1.096085 0.000000 15 H 2.137116 2.901642 2.791495 3.820869 0.000000 16 H 2.791505 3.820864 2.137100 2.901596 2.405899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7437946 4.6810035 2.7169823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8070601762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000004 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) = -0.941329710480E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=3.45D-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 -0.000582340 0.000007091 0.001232819 2 6 -0.000183609 0.002028222 -0.002663010 3 6 -0.000178478 -0.002027297 -0.002663079 4 6 -0.000583818 -0.000011696 0.001230674 5 1 0.000119896 -0.000045864 0.000270295 6 1 -0.000337434 -0.000057568 0.000215222 7 1 0.000119477 0.000045890 0.000269922 8 1 -0.000337572 0.000056350 0.000214992 9 1 -0.000058139 0.000129094 -0.000674778 10 1 -0.000057810 -0.000129384 -0.000675042 11 6 0.000852836 0.000068979 0.001505897 12 1 0.000185714 -0.000133908 0.000468686 13 6 0.000851374 -0.000064830 0.001506467 14 1 0.000185050 0.000134445 0.000468769 15 1 0.000001374 0.000712400 -0.000353982 16 1 0.000003481 -0.000711922 -0.000353852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663079 RMS 0.000859402 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031330538 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72386 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226785 0.758073 -0.106391 2 6 0 0.087314 1.363386 0.364824 3 6 0 0.092004 -1.363141 0.364615 4 6 0 -1.224215 -0.762258 -0.106358 5 1 0 -2.055821 1.136332 0.546425 6 1 0 -1.435390 1.124796 -1.146267 7 1 0 -2.051833 -1.143284 0.546650 8 1 0 -1.431808 -1.129722 -1.146175 9 1 0 0.108165 -2.461502 0.146532 10 1 0 0.099726 2.461840 0.146969 11 6 0 1.233985 0.672194 -0.282907 12 1 0 2.024215 1.284178 -0.733667 13 6 0 1.236276 -0.667905 -0.283028 14 1 0 2.028596 -1.277098 -0.733899 15 1 0 0.172681 1.239866 1.479989 16 1 0 0.177032 -1.239566 1.479801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521612 0.000000 3 C 2.541771 2.726530 0.000000 4 C 1.520333 2.541748 1.521614 0.000000 5 H 1.120960 2.162766 3.300541 2.173094 0.000000 6 H 1.122205 2.158460 3.287176 2.164943 1.802852 7 H 2.173092 3.300364 2.162756 1.120961 2.279620 8 H 2.164937 3.287314 2.158465 1.122204 2.896427 9 H 3.494528 3.831168 1.119919 2.174079 4.217483 10 H 2.174085 1.119918 3.831176 3.494539 2.561820 11 C 2.468587 1.487332 2.421981 2.851590 3.424330 12 H 3.352501 2.228126 3.456582 3.890207 4.278690 13 C 2.851540 2.421976 1.487331 2.468629 3.844628 14 H 3.890141 3.456578 2.228122 3.352558 4.913893 15 H 2.169616 1.125228 2.833056 2.911411 2.418364 16 H 2.911575 2.833122 1.125229 2.169612 3.391418 6 7 8 9 10 6 H 0.000000 7 H 2.896577 0.000000 8 H 2.254521 1.802851 0.000000 9 H 4.112836 2.561911 2.411689 0.000000 10 H 2.411790 4.217331 4.113045 4.923349 0.000000 11 C 2.841795 3.844571 3.331454 3.357371 2.161983 12 H 3.487766 4.913853 4.235702 4.298385 2.421997 13 C 3.331179 3.424327 2.842001 2.161977 3.357372 14 H 4.235368 4.278740 3.487992 2.421988 4.298387 15 H 3.081616 3.391016 3.884079 3.934767 1.809831 16 H 3.884114 2.418240 3.081587 1.809828 3.934822 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 C 1.340101 2.152801 0.000000 14 H 2.152799 2.561280 1.096437 0.000000 15 H 2.134577 2.886246 2.806965 3.831557 0.000000 16 H 2.806976 3.831554 2.134563 2.886203 2.479435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322468 4.6779082 2.6977755 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6997721821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = -0.993767906678E-02 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=1.91D-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=3.72D-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=3.36D-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 -0.000405492 0.000031545 0.000940391 2 6 -0.000127089 0.001563489 -0.002018723 3 6 -0.000122267 -0.001563114 -0.002018636 4 6 -0.000405395 -0.000033665 0.000939149 5 1 0.000109838 -0.000039531 0.000194876 6 1 -0.000249499 -0.000047965 0.000190496 7 1 0.000109563 0.000039674 0.000194635 8 1 -0.000249480 0.000047138 0.000190275 9 1 -0.000041583 0.000176264 -0.000509243 10 1 -0.000040999 -0.000176492 -0.000509409 11 6 0.000597970 0.000070208 0.001198509 12 1 0.000119257 -0.000099795 0.000350941 13 6 0.000597764 -0.000068101 0.001198744 14 1 0.000118874 0.000100099 0.000350966 15 1 -0.000006649 0.000570787 -0.000346536 16 1 -0.000004812 -0.000570539 -0.000346434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018723 RMS 0.000658903 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 = 0.041498872 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97331 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229201 0.757836 -0.100661 2 6 0 0.086366 1.372314 0.352202 3 6 0 0.091085 -1.372068 0.351994 4 6 0 -1.226630 -0.762033 -0.100635 5 1 0 -2.050937 1.134461 0.562781 6 1 0 -1.454133 1.122696 -1.137978 7 1 0 -2.046957 -1.141409 0.562985 8 1 0 -1.450543 -1.127681 -1.137894 9 1 0 0.105200 -2.465075 0.106334 10 1 0 0.096749 2.465411 0.106762 11 6 0 1.237479 0.671975 -0.275676 12 1 0 2.038664 1.280664 -0.712264 13 6 0 1.239768 -0.667674 -0.275795 14 1 0 2.043030 -1.273541 -0.712494 15 1 0 0.173288 1.277675 1.470143 16 1 0 0.177761 -1.277362 1.469949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520982 0.000000 3 C 2.546477 2.744387 0.000000 4 C 1.519871 2.546460 1.520983 0.000000 5 H 1.121272 2.160784 3.303843 2.171702 0.000000 6 H 1.122383 2.157796 3.291134 2.163340 1.802469 7 H 2.171700 3.303680 2.160775 1.121273 2.275873 8 H 2.163335 3.291269 2.157802 1.122383 2.893104 9 H 3.494371 3.845304 1.120362 2.171857 4.220655 10 H 2.171861 1.120361 3.845311 3.494387 2.567478 11 C 2.474370 1.486528 2.426170 2.856370 3.424994 12 H 3.365464 2.225523 3.458713 3.899852 4.286251 13 C 2.856319 2.426163 1.486526 2.474409 3.844430 14 H 3.899786 3.458708 2.225518 3.365515 4.917862 15 H 2.169016 1.125302 2.877178 2.930447 2.406449 16 H 2.930596 2.877238 1.125303 2.169012 3.406896 6 7 8 9 10 6 H 0.000000 7 H 2.893248 0.000000 8 H 2.250379 1.802467 0.000000 9 H 4.105110 2.567568 2.399389 0.000000 10 H 2.399479 4.220518 4.105313 4.930493 0.000000 11 C 2.862077 3.844376 3.347781 3.356943 2.159615 12 H 3.522189 4.917824 4.260968 4.294059 2.417739 13 C 3.347519 3.424987 2.862271 2.159610 3.356943 14 H 4.260650 4.286292 3.522399 2.417730 4.294060 15 H 3.078118 3.406522 3.901848 3.984067 1.809802 16 H 3.901877 2.406334 3.078088 1.809799 3.984118 11 12 13 14 15 11 C 0.000000 12 H 1.096818 0.000000 13 C 1.339651 2.150526 0.000000 14 H 2.150525 2.554209 1.096819 0.000000 15 H 2.132430 2.870982 2.823130 3.842986 0.000000 16 H 2.823140 3.842982 2.132416 2.870941 2.555041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197753 4.6759070 2.6793664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5954465776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = -0.103352349788E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=3.28D-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 -0.000255510 0.000048557 0.000699904 2 6 -0.000080256 0.001181306 -0.001468333 3 6 -0.000076343 -0.001181139 -0.001468261 4 6 -0.000255021 -0.000049561 0.000699118 5 1 0.000094634 -0.000031765 0.000132371 6 1 -0.000173164 -0.000040304 0.000161867 7 1 0.000094426 0.000031937 0.000132225 8 1 -0.000173141 0.000039744 0.000161667 9 1 -0.000028746 0.000209942 -0.000363272 10 1 -0.000028025 -0.000210098 -0.000363377 11 6 0.000390995 0.000080057 0.000909668 12 1 0.000060083 -0.000081208 0.000266409 13 6 0.000391261 -0.000078933 0.000909893 14 1 0.000059809 0.000081343 0.000266457 15 1 -0.000011225 0.000441179 -0.000338201 16 1 -0.000009778 -0.000441055 -0.000338137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468333 RMS 0.000489624 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 = 0.057165096 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22276 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231346 0.757628 -0.094917 2 6 0 0.085449 1.381211 0.339606 3 6 0 0.090197 -1.380965 0.339399 4 6 0 -1.228773 -0.761833 -0.094897 5 1 0 -2.045813 1.132645 0.578804 6 1 0 -1.472270 1.120548 -1.129526 7 1 0 -2.041839 -1.139586 0.578989 8 1 0 -1.468672 -1.125588 -1.129450 9 1 0 0.102354 -2.467790 0.065801 10 1 0 0.093895 2.468124 0.066222 11 6 0 1.240666 0.671759 -0.268370 12 1 0 2.052226 1.277208 -0.691050 13 6 0 1.242955 -0.667449 -0.268486 14 1 0 2.056581 -1.270044 -0.691274 15 1 0 0.173854 1.316353 1.459614 16 1 0 0.178455 -1.316031 1.459415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520400 0.000000 3 C 2.551212 2.762180 0.000000 4 C 1.519462 2.551197 1.520401 0.000000 5 H 1.121559 2.158999 3.307278 2.170362 0.000000 6 H 1.122574 2.157031 3.294937 2.161737 1.802079 7 H 2.170361 3.307125 2.158992 1.121560 2.272234 8 H 2.161732 3.295066 2.157037 1.122573 2.889782 9 H 3.493981 3.858764 1.120800 2.169795 4.223852 10 H 2.169799 1.120799 3.858773 3.493999 2.573829 11 C 2.479577 1.485760 2.430357 2.860665 3.425064 12 H 3.377452 2.222899 3.460819 3.908713 4.292709 13 C 2.860618 2.430351 1.485759 2.479613 3.843727 14 H 3.908652 3.460813 2.222894 3.377499 4.920940 15 H 2.168716 1.125362 2.921884 2.950038 2.395099 16 H 2.950178 2.921940 1.125363 2.168712 3.423281 6 7 8 9 10 6 H 0.000000 7 H 2.889920 0.000000 8 H 2.246139 1.802077 0.000000 9 H 4.096879 2.573917 2.387101 0.000000 10 H 2.387184 4.223726 4.097074 4.935921 0.000000 11 C 2.881497 3.843674 3.363396 3.356217 2.157305 12 H 3.555120 4.920900 4.285131 4.289503 2.413877 13 C 3.363149 3.425055 2.881679 2.157301 3.356217 14 H 4.284832 4.292742 3.555317 2.413869 4.289504 15 H 3.074363 3.422928 3.919723 4.033307 1.809560 16 H 3.919748 2.394992 3.074332 1.809558 4.033357 11 12 13 14 15 11 C 0.000000 12 H 1.097204 0.000000 13 C 1.339210 2.148295 0.000000 14 H 2.148293 2.547256 1.097204 0.000000 15 H 2.130614 2.855725 2.839856 3.854923 0.000000 16 H 2.839867 3.854920 2.130602 2.855685 2.632389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064187 4.6750977 2.6617521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4945060681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = -0.106245740552E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000143729 0.000061381 0.000496024 2 6 -0.000042060 0.000854392 -0.001004135 3 6 -0.000039159 -0.000854289 -0.001004109 4 6 -0.000143243 -0.000061859 0.000495532 5 1 0.000080020 -0.000025174 0.000081749 6 1 -0.000111460 -0.000033260 0.000135909 7 1 0.000079848 0.000025347 0.000081671 8 1 -0.000111466 0.000032892 0.000135744 9 1 -0.000018186 0.000235177 -0.000235185 10 1 -0.000017381 -0.000235276 -0.000235256 11 6 0.000234544 0.000089820 0.000658625 12 1 0.000013495 -0.000066738 0.000197114 13 6 0.000234934 -0.000089218 0.000658837 14 1 0.000013266 0.000066748 0.000197173 15 1 -0.000015239 0.000322207 -0.000329865 16 1 -0.000014184 -0.000322152 -0.000329827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004135 RMS 0.000348807 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 = 0.081959339 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.47221 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233267 0.757445 -0.089153 2 6 0 0.084556 1.390007 0.327005 3 6 0 0.089334 -1.389762 0.326799 4 6 0 -1.230692 -0.761657 -0.089138 5 1 0 -2.040436 1.130878 0.594598 6 1 0 -1.489935 1.118377 -1.120884 7 1 0 -2.036468 -1.137810 0.594766 8 1 0 -1.486330 -1.123472 -1.120815 9 1 0 0.099631 -2.469573 0.025048 10 1 0 0.091168 2.469905 0.025465 11 6 0 1.243601 0.671548 -0.260988 12 1 0 2.065037 1.273826 -0.669893 13 6 0 1.245891 -0.667231 -0.261102 14 1 0 2.069383 -1.266624 -0.670111 15 1 0 0.174361 1.355606 1.448304 16 1 0 0.179090 -1.355277 1.448100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519862 0.000000 3 C 2.555931 2.779772 0.000000 4 C 1.519104 2.555917 1.519863 0.000000 5 H 1.121824 2.157394 3.310779 2.169071 0.000000 6 H 1.122773 2.156198 3.298581 2.160148 1.801690 7 H 2.169070 3.310634 2.157387 1.121825 2.268691 8 H 2.160143 3.298703 2.156203 1.122773 2.886480 9 H 3.493323 3.871403 1.121228 2.167896 4.226999 10 H 2.167899 1.121227 3.871412 3.493342 2.580822 11 C 2.484307 1.485027 2.434507 2.864565 3.424604 12 H 3.388616 2.220272 3.462874 3.916924 4.298172 13 C 2.864522 2.434500 1.485026 2.484340 3.842572 14 H 3.916869 3.462869 2.220267 3.388659 4.923222 15 H 2.168637 1.125415 2.966824 2.969967 2.384249 16 H 2.970100 2.966879 1.125416 2.168633 3.440309 6 7 8 9 10 6 H 0.000000 7 H 2.886613 0.000000 8 H 2.241852 1.801687 0.000000 9 H 4.088187 2.580909 2.374924 0.000000 10 H 2.375001 4.226883 4.088376 4.939485 0.000000 11 C 2.900224 3.842518 3.378450 3.355163 2.155052 12 H 3.586835 4.923179 4.308431 4.284717 2.410454 13 C 3.378219 3.424592 2.900395 2.155047 3.355164 14 H 4.308152 4.298200 3.587021 2.410447 4.284718 15 H 3.070323 3.439973 3.937524 4.082063 1.809159 16 H 3.937549 2.384150 3.070291 1.809156 4.082112 11 12 13 14 15 11 C 0.000000 12 H 1.097588 0.000000 13 C 1.338780 2.146116 0.000000 14 H 2.146114 2.540454 1.097589 0.000000 15 H 2.129059 2.840441 2.856941 3.867154 0.000000 16 H 2.856954 3.867153 2.129047 2.840402 2.710887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925257 4.6752158 2.6448944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3971515090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = -0.108217836839E-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=5.40D-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 -0.000064457 0.000070939 0.000322031 2 6 -0.000011307 0.000573643 -0.000613694 3 6 -0.000009324 -0.000573550 -0.000613708 4 6 -0.000064053 -0.000071123 0.000321775 5 1 0.000067107 -0.000019935 0.000040187 6 1 -0.000061870 -0.000026961 0.000113716 7 1 0.000066966 0.000020103 0.000040165 8 1 -0.000061906 0.000026744 0.000113593 9 1 -0.000009544 0.000252441 -0.000123427 10 1 -0.000008682 -0.000252497 -0.000123481 11 6 0.000119501 0.000098453 0.000441449 12 1 -0.000022754 -0.000054909 0.000139567 13 6 0.000119905 -0.000098183 0.000441580 14 1 -0.000022954 0.000054820 0.000139615 15 1 -0.000018664 0.000213599 -0.000319692 16 1 -0.000017965 -0.000213585 -0.000319675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613708 RMS 0.000233781 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 = 0.124588180 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72167 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235026 0.757283 -0.083360 2 6 0 0.083682 1.398612 0.314356 3 6 0 0.088488 -1.398367 0.314150 4 6 0 -1.232449 -0.761503 -0.083348 5 1 0 -2.034782 1.129152 0.610291 6 1 0 -1.507308 1.116222 -1.112001 7 1 0 -2.030819 -1.136071 0.610448 8 1 0 -1.503700 -1.121372 -1.111936 9 1 0 0.097037 -2.470343 -0.015814 10 1 0 0.088572 2.470674 -0.015399 11 6 0 1.246356 0.671342 -0.253525 12 1 0 2.077240 1.270551 -0.648641 13 6 0 1.248646 -0.667018 -0.253637 14 1 0 2.081576 -1.263312 -0.648854 15 1 0 0.174783 1.395102 1.436127 16 1 0 0.179645 -1.394769 1.435917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519365 0.000000 3 C 2.560573 2.796983 0.000000 4 C 1.518788 2.560559 1.519367 0.000000 5 H 1.122073 2.155940 3.314262 2.167821 0.000000 6 H 1.122977 2.155339 3.302064 2.158593 1.801301 7 H 2.167821 3.314121 2.155934 1.122073 2.265226 8 H 2.158588 3.302183 2.155345 1.122977 2.883222 9 H 3.492353 3.883041 1.121642 2.166156 4.230015 10 H 2.166158 1.121642 3.883051 3.492375 2.588398 11 C 2.488695 1.484326 2.438568 2.868184 3.423688 12 H 3.399131 2.217665 3.464856 3.924645 4.302747 13 C 2.868145 2.438561 1.484325 2.488726 3.841028 14 H 3.924594 3.464851 2.217660 3.399172 4.924808 15 H 2.168690 1.125470 3.011603 2.989992 2.373798 16 H 2.990121 3.011658 1.125471 2.168687 3.457676 6 7 8 9 10 6 H 0.000000 7 H 2.883352 0.000000 8 H 2.237596 1.801299 0.000000 9 H 4.079093 2.588486 2.362958 0.000000 10 H 2.363030 4.229907 4.079279 4.941025 0.000000 11 C 2.918487 3.840973 3.393156 3.353749 2.152850 12 H 3.617665 4.924762 4.331174 4.279715 2.407507 13 C 3.392936 3.423674 2.918651 2.152846 3.353750 14 H 4.330909 4.302769 3.617845 2.407501 4.279717 15 H 3.065969 3.457349 3.955070 4.129873 1.808651 16 H 3.955094 2.373704 3.065935 1.808648 4.129923 11 12 13 14 15 11 C 0.000000 12 H 1.097968 0.000000 13 C 1.338362 2.144008 0.000000 14 H 2.144006 2.533866 1.097969 0.000000 15 H 2.127680 2.825087 2.874164 3.879455 0.000000 16 H 2.874179 3.879456 2.127669 2.825048 2.789875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785297 4.6758958 2.6287513 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3035321008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = -0.109404056681E-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=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=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.65D-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 -0.000007811 0.000078128 0.000172166 2 6 0.000013737 0.000336703 -0.000282610 3 6 0.000014921 -0.000336619 -0.000282659 4 6 -0.000007486 -0.000078130 0.000172120 5 1 0.000055843 -0.000015844 0.000005090 6 1 -0.000021146 -0.000021585 0.000094859 7 1 0.000055747 0.000016009 0.000005105 8 1 -0.000021206 0.000021495 0.000094798 9 1 -0.000002523 0.000262258 -0.000026277 10 1 -0.000001633 -0.000262270 -0.000026324 11 6 0.000033621 0.000106075 0.000252301 12 1 -0.000051782 -0.000045547 0.000091009 13 6 0.000034010 -0.000106030 0.000252335 14 1 -0.000051955 0.000045370 0.000091036 15 1 -0.000021356 0.000116059 -0.000306470 16 1 -0.000020981 -0.000116072 -0.000306479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336703 RMS 0.000145623 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 = 0.210341618 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97113 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236671 0.757140 -0.077535 2 6 0 0.082820 1.406955 0.301624 3 6 0 0.087655 -1.406713 0.301414 4 6 0 -1.234095 -0.761365 -0.077517 5 1 0 -2.028827 1.127465 0.625971 6 1 0 -1.524521 1.114108 -1.102840 7 1 0 -2.024860 -1.134359 0.626145 8 1 0 -1.520933 -1.119324 -1.102760 9 1 0 0.094574 -2.470044 -0.056713 10 1 0 0.086112 2.470376 -0.056287 11 6 0 1.248988 0.671143 -0.245975 12 1 0 2.088936 1.267408 -0.627171 13 6 0 1.251277 -0.666810 -0.246086 14 1 0 2.093262 -1.260130 -0.627384 15 1 0 0.175102 1.434571 1.423027 16 1 0 0.180102 -1.434244 1.422806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518907 0.000000 3 C 2.565092 2.813672 0.000000 4 C 1.518507 2.565078 1.518909 0.000000 5 H 1.122307 2.154615 3.317664 2.166605 0.000000 6 H 1.123180 2.154489 3.305385 2.157089 1.800913 7 H 2.166605 3.317515 2.154610 1.122308 2.261828 8 H 2.157083 3.305511 2.154495 1.123180 2.880022 9 H 3.491041 3.893542 1.122041 2.164574 4.232844 10 H 2.164574 1.122040 3.893554 3.491066 2.596507 11 C 2.492844 1.483655 2.442502 2.871613 3.422366 12 H 3.409125 2.215093 3.466744 3.931993 4.306497 13 C 2.871573 2.442495 1.483654 2.492876 3.839139 14 H 3.931942 3.466739 2.215088 3.409168 4.925762 15 H 2.168802 1.125532 3.055906 3.009918 2.363666 16 H 3.010056 3.055966 1.125534 2.168799 3.475151 6 7 8 9 10 6 H 0.000000 7 H 2.880162 0.000000 8 H 2.233435 1.800911 0.000000 9 H 4.069643 2.596604 2.351281 0.000000 10 H 2.351356 4.232733 4.069845 4.940427 0.000000 11 C 2.936458 3.839077 3.407685 3.351947 2.150698 12 H 3.647853 4.925708 4.353599 4.274512 2.405066 13 C 3.407455 3.422348 2.936632 2.150693 3.351950 14 H 4.353322 4.306516 3.648042 2.405060 4.274515 15 H 3.061277 3.474803 3.972218 4.176379 1.808088 16 H 3.972244 2.363569 3.061238 1.808086 4.176435 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 C 1.337955 2.141984 0.000000 14 H 2.141982 2.527542 1.098342 0.000000 15 H 2.126410 2.809629 2.891349 3.891650 0.000000 16 H 2.891367 3.891655 2.126399 2.809587 2.868820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768510 4.6647650 2.6132923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2137598950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = -0.109917161149E-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 0.000033958 0.000083558 0.000041774 2 6 0.000034503 0.000140764 0.000001835 3 6 0.000034959 -0.000140732 0.000001782 4 6 0.000034203 -0.000083558 0.000041936 5 1 0.000045782 -0.000012622 -0.000025265 6 1 0.000013171 -0.000017121 0.000078477 7 1 0.000045838 0.000012823 -0.000025305 8 1 0.000013128 0.000017178 0.000078616 9 1 0.000003123 0.000265960 0.000058290 10 1 0.000004037 -0.000265816 0.000058211 11 6 -0.000032656 0.000112802 0.000086125 12 1 -0.000075527 -0.000038285 0.000049084 13 6 -0.000032289 -0.000112935 0.000086105 14 1 -0.000075661 0.000038021 0.000049086 15 1 -0.000023323 0.000029881 -0.000290294 16 1 -0.000023248 -0.000029918 -0.000290459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290459 RMS 0.000098128 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 = 0.000000429 at pt 152 Maximum DWI gradient std dev = 0.448105703 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.22064 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000839 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498767 0.682202 -0.254523 2 6 0 0.370831 1.419258 0.520490 3 6 0 0.376138 -1.418312 0.520468 4 6 0 -1.496610 -0.686985 -0.254528 5 1 0 -2.018215 1.241413 0.538113 6 1 0 -1.317450 1.242613 -1.183291 7 1 0 -2.013567 -1.247820 0.538516 8 1 0 -1.313318 -1.246930 -1.183123 9 1 0 0.253897 -2.500549 0.376676 10 1 0 0.245161 2.501156 0.376996 11 6 0 1.225686 0.705791 -0.280480 12 1 0 1.808418 1.223369 -1.059688 13 6 0 1.228128 -0.701629 -0.280773 14 1 0 1.812081 -1.216824 -1.060642 15 1 0 0.046641 1.042793 1.502929 16 1 0 0.050631 -1.043100 1.502937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153902 0.000000 3 C 2.920280 2.837575 0.000000 4 C 1.369188 2.919632 2.154679 0.000000 5 H 1.100370 2.395721 3.578739 2.149202 0.000000 6 H 1.099795 2.405071 3.584907 2.148965 1.858576 7 H 2.149166 3.577567 2.395847 1.100318 2.489237 8 H 2.149009 3.584301 2.405380 1.099738 3.106668 9 H 3.687838 3.924187 1.098570 2.598406 4.380735 10 H 2.597825 1.098584 3.924279 3.687388 2.595339 11 C 2.724679 1.371629 2.423853 3.058006 3.388197 12 H 3.446539 2.145225 3.395114 3.901404 4.146856 13 C 3.058044 2.423870 1.371681 2.724904 3.871011 14 H 3.901006 3.395012 2.145330 3.446446 4.823911 15 H 2.367899 1.100914 2.670362 2.909022 2.287783 16 H 2.909633 2.670381 1.100901 2.368429 3.229552 6 7 8 9 10 6 H 0.000000 7 H 3.106680 0.000000 8 H 2.489547 1.858599 0.000000 9 H 4.349011 2.595558 2.541790 0.000000 10 H 2.541688 4.379813 4.348675 5.001713 0.000000 11 C 2.751507 3.870416 3.327826 3.414213 2.148729 12 H 3.128370 4.823754 3.982819 4.283369 2.478018 13 C 3.327850 3.387941 2.751460 2.148831 3.414193 14 H 3.982191 4.146547 3.127943 2.478259 4.283155 15 H 3.019346 3.228228 3.782485 3.723799 1.853094 16 H 3.783114 2.287560 3.019407 1.853089 3.723887 11 12 13 14 15 11 C 0.000000 12 H 1.102102 0.000000 13 C 1.407423 2.156169 0.000000 14 H 2.156145 2.440197 1.102099 0.000000 15 H 2.164317 3.115040 2.760528 3.846368 0.000000 16 H 2.760426 3.846264 2.164422 3.115256 2.085897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623677 3.8234032 2.4378052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0980328998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.001268 0.000006 -0.003344 Rot= 0.999997 -0.000004 0.002371 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) = 0.110715973745 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=3.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.41D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.00D-03 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=4.53D-07 Max=4.24D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-08 Max=1.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=9.67D-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 -0.010495145 -0.002883340 -0.004204245 2 6 0.010460796 0.003547505 0.003644928 3 6 0.010475968 -0.003454197 0.003535906 4 6 -0.010426680 0.002865660 -0.004138989 5 1 0.000640588 0.000030388 0.000058389 6 1 0.000538860 0.000009197 0.000415145 7 1 0.000606001 -0.000046106 0.000060778 8 1 0.000541970 -0.000019025 0.000396310 9 1 0.000354953 -0.000175382 0.000218392 10 1 0.000344739 0.000176986 0.000219271 11 6 -0.000577700 0.002597586 0.000877554 12 1 -0.000317904 -0.000187112 -0.000305738 13 6 -0.000648358 -0.002640787 0.000956336 14 1 -0.000305302 0.000178190 -0.000284368 15 1 -0.000601866 -0.000064359 -0.000722367 16 1 -0.000590921 0.000064796 -0.000727303 ------------------------------------------------------------------- Cartesian Forces: Max 0.010495145 RMS 0.003416093 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 = 0.000024639 at pt 14 Maximum DWI gradient std dev = 0.028833364 at pt 21 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.24939 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514942 0.676851 -0.260959 2 6 0 0.387313 1.424731 0.525572 3 6 0 0.392569 -1.423692 0.525456 4 6 0 -1.512713 -0.681707 -0.260894 5 1 0 -2.009154 1.244159 0.541583 6 1 0 -1.307455 1.245045 -1.179164 7 1 0 -2.004749 -1.250586 0.541850 8 1 0 -1.303287 -1.249340 -1.178995 9 1 0 0.261263 -2.504437 0.380774 10 1 0 0.252419 2.505072 0.381120 11 6 0 1.224598 0.710082 -0.278902 12 1 0 1.803378 1.220581 -1.065854 13 6 0 1.227027 -0.705929 -0.279141 14 1 0 1.807246 -1.214151 -1.066505 15 1 0 0.034541 1.040097 1.494482 16 1 0 0.038563 -1.040430 1.494447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190098 0.000000 3 C 2.944372 2.848429 0.000000 4 C 1.358560 2.943758 2.190659 0.000000 5 H 1.100072 2.403314 3.589703 2.144618 0.000000 6 H 1.099544 2.410529 3.594158 2.144231 1.858320 7 H 2.144628 3.588809 2.403615 1.100055 2.494750 8 H 2.144248 3.593652 2.410701 1.099535 3.110656 9 H 3.699637 3.933855 1.098263 2.623180 4.385502 10 H 2.622637 1.098271 3.933913 3.699113 2.594295 11 C 2.739800 1.363432 2.427397 3.070875 3.378697 12 H 3.457563 2.139989 3.393351 3.906805 4.137610 13 C 3.070961 2.427426 1.363408 2.739908 3.866433 14 H 3.906626 3.393320 2.139991 3.457548 4.816031 15 H 2.369476 1.100535 2.671601 2.905160 2.264145 16 H 2.905835 2.671585 1.100525 2.369886 3.212544 6 7 8 9 10 6 H 0.000000 7 H 3.110673 0.000000 8 H 2.494388 1.858322 0.000000 9 H 4.353492 2.594782 2.540859 0.000000 10 H 2.540741 4.384702 4.353136 5.009517 0.000000 11 C 2.740064 3.866075 3.322605 3.419988 2.145403 12 H 3.112992 4.815933 3.970475 4.283294 2.479743 13 C 3.322641 3.378617 2.739985 2.145418 3.419991 14 H 3.970101 4.137564 3.112765 2.479822 4.283192 15 H 2.998557 3.211455 3.765473 3.722293 1.852889 16 H 3.766079 2.264228 2.998582 1.852884 3.722340 11 12 13 14 15 11 C 0.000000 12 H 1.102220 0.000000 13 C 1.416013 2.159291 0.000000 14 H 2.159275 2.434735 1.102219 0.000000 15 H 2.161027 3.117158 2.759776 3.844837 0.000000 16 H 2.759662 3.844721 2.161007 3.117194 2.080530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3437271 3.7833249 2.4183451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9520521631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000376 -0.000002 -0.000119 Rot= 1.000000 0.000001 -0.000033 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) = 0.108393194414 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.83D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.86D-05 Max=7.98D-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=1.78D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.37D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.63D-08 Max=7.45D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.46D-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 -0.016600793 -0.004028021 -0.006607388 2 6 0.016269915 0.005915939 0.005806335 3 6 0.016239014 -0.005851353 0.005776732 4 6 -0.016573237 0.003959886 -0.006586362 5 1 0.000736839 0.000121881 0.000125939 6 1 0.000727286 0.000094541 0.000478049 7 1 0.000731946 -0.000121609 0.000127019 8 1 0.000729615 -0.000092612 0.000478695 9 1 0.000743561 -0.000368696 0.000416498 10 1 0.000741742 0.000370844 0.000418022 11 6 -0.000584345 0.003598147 0.001170646 12 1 -0.000426826 -0.000257890 -0.000493230 13 6 -0.000566676 -0.003591833 0.001183445 14 1 -0.000420764 0.000253895 -0.000487196 15 1 -0.000871997 -0.000107869 -0.000903923 16 1 -0.000875281 0.000104750 -0.000903281 ------------------------------------------------------------------- Cartesian Forces: Max 0.016600793 RMS 0.005345899 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 = 0.000017174 at pt 19 Maximum DWI gradient std dev = 0.020818904 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.49872 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531554 0.672688 -0.267536 2 6 0 0.403631 1.430697 0.531171 3 6 0 0.408864 -1.429594 0.531031 4 6 0 -1.529307 -0.677612 -0.267454 5 1 0 -2.002488 1.246552 0.543950 6 1 0 -1.299380 1.247227 -1.175575 7 1 0 -1.998101 -1.252959 0.544210 8 1 0 -1.295186 -1.251501 -1.175396 9 1 0 0.271447 -2.509285 0.386185 10 1 0 0.262585 2.509956 0.386547 11 6 0 1.224036 0.713673 -0.277714 12 1 0 1.798904 1.217803 -1.071806 13 6 0 1.226482 -0.709517 -0.277942 14 1 0 1.802815 -1.211401 -1.072395 15 1 0 0.024209 1.038429 1.486502 16 1 0 0.028196 -1.038804 1.486464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.226533 0.000000 3 C 2.970273 2.860296 0.000000 4 C 1.350302 2.969684 2.227007 0.000000 5 H 1.099822 2.413189 3.602297 2.141187 0.000000 6 H 1.099333 2.418034 3.604992 2.140690 1.857721 7 H 2.141194 3.601458 2.413474 1.099813 2.499514 8 H 2.140697 3.604517 2.418139 1.099327 3.113952 9 H 3.715254 3.944865 1.097997 2.650469 4.393402 10 H 2.649964 1.098003 3.944911 3.714726 2.598369 11 C 2.755914 1.357013 2.431494 3.084912 3.371877 12 H 3.469286 2.135801 3.392640 3.913639 4.130627 13 C 3.085022 2.431515 1.356999 2.755993 3.863672 14 H 3.913515 3.392613 2.135809 3.469279 4.809827 15 H 2.372933 1.100224 2.674327 2.904233 2.244820 16 H 2.904917 2.674317 1.100217 2.373289 3.199197 6 7 8 9 10 6 H 0.000000 7 H 3.113968 0.000000 8 H 2.498731 1.857723 0.000000 9 H 4.360960 2.598880 2.544582 0.000000 10 H 2.544493 4.392617 4.360605 5.019249 0.000000 11 C 2.731019 3.863337 3.318768 3.425733 2.142957 12 H 3.100161 4.809721 3.959998 4.283696 2.481276 13 C 3.318820 3.371824 2.730930 2.142970 3.425734 14 H 3.959685 4.130630 3.099972 2.481340 4.283611 15 H 2.980291 3.198142 3.751038 3.722647 1.852597 16 H 3.751645 2.244902 2.980281 1.852592 3.722695 11 12 13 14 15 11 C 0.000000 12 H 1.102362 0.000000 13 C 1.423192 2.161585 0.000000 14 H 2.161576 2.429207 1.102362 0.000000 15 H 2.158127 3.118759 2.759355 3.843583 0.000000 16 H 2.759263 3.843491 2.158112 3.118785 2.077238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220403 3.7397613 2.3969572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7704600640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000412 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000038 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) = 0.105410367237 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=5.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.58D-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=2.64D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.71D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.77D-09 Max=8.14D-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 -0.019253541 -0.003438666 -0.007623278 2 6 0.018321444 0.007152972 0.006984422 3 6 0.018301324 -0.007079450 0.006956508 4 6 -0.019231108 0.003360563 -0.007604877 5 1 0.000530118 0.000135443 0.000060326 6 1 0.000605450 0.000101809 0.000420027 7 1 0.000528651 -0.000134109 0.000060001 8 1 0.000607671 -0.000100520 0.000420931 9 1 0.001160594 -0.000524741 0.000609988 10 1 0.001158925 0.000528904 0.000611663 11 6 -0.000170934 0.003360625 0.000960446 12 1 -0.000405482 -0.000285342 -0.000532794 13 6 -0.000156571 -0.003356973 0.000973922 14 1 -0.000402132 0.000282757 -0.000527543 15 1 -0.000795962 -0.000019174 -0.000884732 16 1 -0.000798450 0.000015901 -0.000885009 ------------------------------------------------------------------- Cartesian Forces: Max 0.019253541 RMS 0.006094317 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 = 0.000012570 at pt 45 Maximum DWI gradient std dev = 0.012475007 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74804 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548526 0.669664 -0.274217 2 6 0 0.419745 1.437033 0.537178 3 6 0 0.424964 -1.435865 0.537015 4 6 0 -1.546263 -0.674656 -0.274120 5 1 0 -1.998960 1.248581 0.544948 6 1 0 -1.293910 1.249028 -1.172880 7 1 0 -1.994579 -1.254978 0.545204 8 1 0 -1.289692 -1.253293 -1.172692 9 1 0 0.285237 -2.515172 0.393151 10 1 0 0.276358 2.515892 0.393530 11 6 0 1.223952 0.716543 -0.276886 12 1 0 1.795228 1.215017 -1.077336 13 6 0 1.226409 -0.712384 -0.277102 14 1 0 1.799166 -1.208637 -1.077875 15 1 0 0.016241 1.038156 1.479480 16 1 0 0.020203 -1.038564 1.479437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263030 0.000000 3 C 2.997668 2.872903 0.000000 4 C 1.344322 2.997102 2.263430 0.000000 5 H 1.099576 2.426048 3.616866 2.138843 0.000000 6 H 1.099131 2.428221 3.617585 2.138227 1.856887 7 H 2.138845 3.616068 2.426309 1.099569 2.503562 8 H 2.138227 3.617137 2.428266 1.099127 3.116524 9 H 3.735136 3.957115 1.097781 2.680884 4.405273 10 H 2.680419 1.097785 3.957153 3.734609 2.608846 11 C 2.772875 1.352240 2.435914 3.099925 3.368329 12 H 3.481824 2.132580 3.392775 3.921936 4.126596 13 C 3.100053 2.435930 1.352230 2.772931 3.863180 14 H 3.921852 3.392752 2.132588 3.481817 4.805959 15 H 2.379019 1.099933 2.678820 2.906933 2.231292 16 H 2.907620 2.678819 1.099927 2.379329 3.190819 6 7 8 9 10 6 H 0.000000 7 H 3.116536 0.000000 8 H 2.502325 1.856889 0.000000 9 H 4.372112 2.609362 2.554330 0.000000 10 H 2.554277 4.404500 4.371764 5.031072 0.000000 11 C 2.725064 3.862857 3.316795 3.431343 2.141273 12 H 3.090802 4.805845 3.952009 4.284473 2.482476 13 C 3.316861 3.368288 2.724964 2.141282 3.431343 14 H 3.951742 4.126625 3.090636 2.482525 4.284401 15 H 2.965801 3.189785 3.740350 3.725401 1.852202 16 H 3.740958 2.231361 2.965759 1.852196 3.725449 11 12 13 14 15 11 C 0.000000 12 H 1.102521 0.000000 13 C 1.428929 2.163054 0.000000 14 H 2.163047 2.423657 1.102522 0.000000 15 H 2.155649 3.119837 2.759435 3.842781 0.000000 16 H 2.759363 3.842711 2.155634 3.119853 2.076724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978729 3.6929954 2.3738417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5528883446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000454 0.000000 -0.000080 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) = 0.102257597855 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-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=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.77D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=5.38D-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 -0.019533498 -0.002419639 -0.007685430 2 6 0.018091522 0.007410603 0.007248115 3 6 0.018079362 -0.007339573 0.007224668 4 6 -0.019514898 0.002342230 -0.007671340 5 1 0.000194654 0.000121098 -0.000049273 6 1 0.000343081 0.000083674 0.000299131 7 1 0.000194241 -0.000120821 -0.000049119 8 1 0.000345075 -0.000083356 0.000300037 9 1 0.001518877 -0.000622144 0.000758167 10 1 0.001517354 0.000627648 0.000759922 11 6 0.000268370 0.002669061 0.000655834 12 1 -0.000320045 -0.000278517 -0.000487737 13 6 0.000279596 -0.002664474 0.000667513 14 1 -0.000317856 0.000276547 -0.000483728 15 1 -0.000571867 0.000107461 -0.000743214 16 1 -0.000573968 -0.000109798 -0.000743546 ------------------------------------------------------------------- Cartesian Forces: Max 0.019533498 RMS 0.006096917 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= -0.0028257877 Current lowest Hessian eigenvalue = 0.0001587817 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007683 at pt 34 Maximum DWI gradient std dev = 0.009347574 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99736 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565689 0.667542 -0.280920 2 6 0 0.435590 1.443531 0.543394 3 6 0 0.440801 -1.442301 0.543212 4 6 0 -1.563412 -0.672602 -0.280812 5 1 0 -1.998822 1.250265 0.544538 6 1 0 -1.291311 1.250468 -1.171201 7 1 0 -1.994441 -1.256664 0.544795 8 1 0 -1.287072 -1.254733 -1.171004 9 1 0 0.302846 -2.521980 0.401666 10 1 0 0.293951 2.522763 0.402064 11 6 0 1.224252 0.718788 -0.276319 12 1 0 1.792447 1.212275 -1.082280 13 6 0 1.226719 -0.714626 -0.276526 14 1 0 1.796404 -1.205913 -1.082780 15 1 0 0.010699 1.039331 1.473637 16 1 0 0.014641 -1.039762 1.473590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299298 0.000000 3 C 3.025993 2.885836 0.000000 4 C 1.340147 3.025450 2.299636 0.000000 5 H 1.099342 2.442072 3.633411 2.137336 0.000000 6 H 1.098948 2.441168 3.631864 2.136594 1.855892 7 H 2.137336 3.632644 2.442307 1.099336 2.506933 8 H 2.136591 3.631439 2.441160 1.098946 3.118444 9 H 3.759042 3.970262 1.097621 2.714570 4.421303 10 H 2.714143 1.097624 3.970292 3.758521 2.626092 11 C 2.790415 1.348765 2.440437 3.115615 3.368157 12 H 3.495137 2.130107 3.393515 3.931527 4.125737 13 C 3.115758 2.440449 1.348758 2.790451 3.865108 14 H 3.931473 3.393494 2.130114 3.495130 4.804656 15 H 2.387822 1.099664 2.684991 2.913183 2.223937 16 H 2.913869 2.684996 1.099660 2.388092 3.187694 6 7 8 9 10 6 H 0.000000 7 H 3.118453 0.000000 8 H 2.505205 1.855894 0.000000 9 H 4.387096 2.626601 2.570416 0.000000 10 H 2.570400 4.420540 4.386759 5.044750 0.000000 11 C 2.722418 3.864792 3.316925 3.436747 2.140090 12 H 3.085276 4.804534 3.946826 4.285518 2.483172 13 C 3.317004 3.368121 2.722306 2.140097 3.436746 14 H 3.946595 4.125782 3.085124 2.483209 4.285457 15 H 2.955500 3.186679 3.733773 3.730604 1.851775 16 H 3.734379 2.223986 2.955426 1.851770 3.730652 11 12 13 14 15 11 C 0.000000 12 H 1.102700 0.000000 13 C 1.433416 2.163847 0.000000 14 H 2.163842 2.418191 1.102701 0.000000 15 H 2.153556 3.120456 2.760097 3.842542 0.000000 16 H 2.760043 3.842491 2.153544 3.120466 2.079097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722456 3.6438442 2.3494782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3052036435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000490 0.000000 -0.000043 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) = 0.992113726171E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.66D-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=4.07D-09 Max=3.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018436266 -0.001540072 -0.007191354 2 6 0.016696167 0.006999347 0.006870889 3 6 0.016690071 -0.006934993 0.006852012 4 6 -0.018421892 0.001468293 -0.007180983 5 1 -0.000135760 0.000097409 -0.000152077 6 1 0.000063257 0.000058980 0.000168629 7 1 -0.000135743 -0.000098185 -0.000151784 8 1 0.000064970 -0.000059571 0.000169494 9 1 0.001767876 -0.000652680 0.000844959 10 1 0.001766466 0.000659075 0.000846662 11 6 0.000580817 0.001945099 0.000420453 12 1 -0.000213640 -0.000252131 -0.000399875 13 6 0.000588855 -0.001939932 0.000430244 14 1 -0.000212125 0.000250714 -0.000396741 15 1 -0.000330760 0.000222948 -0.000565023 16 1 -0.000332294 -0.000224302 -0.000565504 ------------------------------------------------------------------- Cartesian Forces: Max 0.018436266 RMS 0.005690698 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 = 0.000004261 at pt 34 Maximum DWI gradient std dev = 0.007211367 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.24669 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582905 0.666069 -0.287572 2 6 0 0.451132 1.450004 0.549644 3 6 0 0.456339 -1.448715 0.549445 4 6 0 -1.580618 -0.671196 -0.287456 5 1 0 -2.002001 1.251634 0.542820 6 1 0 -1.291569 1.251583 -1.170540 7 1 0 -1.997617 -1.258046 0.543080 8 1 0 -1.287309 -1.255858 -1.170334 9 1 0 0.324159 -2.529486 0.411578 10 1 0 0.315249 2.530345 0.411995 11 6 0 1.224850 0.720523 -0.275918 12 1 0 1.790640 1.209626 -1.086497 13 6 0 1.227324 -0.716356 -0.276116 14 1 0 1.794612 -1.203276 -1.086963 15 1 0 0.007355 1.041876 1.468996 16 1 0 0.011280 -1.042320 1.468942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335121 0.000000 3 C 3.054739 2.898724 0.000000 4 C 1.337267 3.054215 2.335408 0.000000 5 H 1.099126 2.461150 3.651762 2.136398 0.000000 6 H 1.098788 2.456707 3.647622 2.135525 1.854810 7 H 2.136396 3.651020 2.461360 1.099122 2.509683 8 H 2.135521 3.647217 2.456653 1.098787 3.119807 9 H 3.786460 3.983909 1.097518 2.751375 4.441296 10 H 2.750983 1.097519 3.983933 3.785949 2.649880 11 C 2.808307 1.346230 2.444878 3.131719 3.371198 12 H 3.509208 2.128149 3.394619 3.942250 4.128022 13 C 3.131871 2.444886 1.346224 2.808328 3.869390 14 H 3.942220 3.394601 2.128156 3.509201 4.805938 15 H 2.399101 1.099416 2.692620 2.922566 2.222455 16 H 2.923246 2.692631 1.099413 2.399334 3.189550 6 7 8 9 10 6 H 0.000000 7 H 3.119813 0.000000 8 H 2.507445 1.854812 0.000000 9 H 4.405697 2.650377 2.592567 0.000000 10 H 2.592588 4.440545 4.405371 5.059840 0.000000 11 C 2.723002 3.869080 3.319188 3.441868 2.139172 12 H 3.083640 4.805810 3.944542 4.286695 2.483256 13 C 3.319277 3.371165 2.722879 2.139176 3.441867 14 H 3.944341 4.128079 3.083497 2.483282 4.286644 15 H 2.949293 3.188552 3.731192 3.738064 1.851376 16 H 3.731793 2.222482 2.949188 1.851371 3.738111 11 12 13 14 15 11 C 0.000000 12 H 1.102895 0.000000 13 C 1.436881 2.164127 0.000000 14 H 2.164122 2.412905 1.102896 0.000000 15 H 2.151810 3.120703 2.761362 3.842905 0.000000 16 H 2.761323 3.842870 2.151801 3.120710 2.084200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461703 3.5931407 2.3243367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0349081964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000518 0.000001 -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) = 0.964076015756E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=3.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.87D-06 Max=5.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016670989 -0.000942701 -0.006424128 2 6 0.014823991 0.006226436 0.006139044 3 6 0.014822127 -0.006170257 0.006124459 4 6 -0.016660989 0.000878744 -0.006416929 5 1 -0.000390648 0.000073644 -0.000222713 6 1 -0.000164843 0.000037403 0.000058398 7 1 -0.000390530 -0.000075233 -0.000222423 8 1 -0.000163451 -0.000038661 0.000059181 9 1 0.001887462 -0.000622871 0.000868693 10 1 0.001886214 0.000629661 0.000870234 11 6 0.000758177 0.001351800 0.000281295 12 1 -0.000109825 -0.000217040 -0.000299499 13 6 0.000763762 -0.001346484 0.000289173 14 1 -0.000108721 0.000216128 -0.000297063 15 1 -0.000140367 0.000303067 -0.000403568 16 1 -0.000141369 -0.000303636 -0.000404155 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670989 RMS 0.005096575 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 = 0.000002114 at pt 34 Maximum DWI gradient std dev = 0.005671861 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.49605 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600094 0.665030 -0.294117 2 6 0 0.466365 1.456315 0.555794 3 6 0 0.471572 -1.454969 0.555582 4 6 0 -1.597799 -0.670222 -0.293994 5 1 0 -2.008166 1.252720 0.540004 6 1 0 -1.294430 1.252426 -1.170800 7 1 0 -2.003780 -1.259156 0.540266 8 1 0 -1.290153 -1.256720 -1.170585 9 1 0 0.348756 -2.537404 0.422619 10 1 0 0.339830 2.538350 0.423055 11 6 0 1.225690 0.721857 -0.275608 12 1 0 1.789867 1.207102 -1.089898 13 6 0 1.228169 -0.717684 -0.275799 14 1 0 1.793851 -1.200761 -1.090336 15 1 0 0.005769 1.045603 1.465399 16 1 0 0.009683 -1.046054 1.465338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370388 0.000000 3 C 3.083534 2.911288 0.000000 4 C 1.335254 3.083030 2.370634 0.000000 5 H 1.098935 2.482943 3.671637 2.135804 0.000000 6 H 1.098654 2.474490 3.664580 2.134807 1.853718 7 H 2.135801 3.670918 2.483132 1.098932 2.511879 8 H 2.134802 3.664191 2.474395 1.098653 3.120728 9 H 3.816714 3.997669 1.097464 2.790874 4.464739 10 H 2.790514 1.097465 3.997688 3.816215 2.679478 11 C 2.826416 1.344333 2.449110 3.148065 3.377108 12 H 3.524053 2.126515 3.395899 3.953997 4.133245 13 C 3.148223 2.449115 1.344330 2.826426 3.875808 14 H 3.953985 3.395882 2.126520 3.524049 4.809667 15 H 2.412370 1.099188 2.701407 2.934442 2.226025 16 H 2.935110 2.701422 1.099186 2.412571 3.195672 6 7 8 9 10 6 H 0.000000 7 H 3.120732 0.000000 8 H 2.509149 1.853721 0.000000 9 H 4.427398 2.679960 2.620014 0.000000 10 H 2.620072 4.463999 4.427085 5.075761 0.000000 11 C 2.726514 3.875504 3.323434 3.446638 2.138347 12 H 3.085690 4.809534 3.945054 4.287870 2.482711 13 C 3.323532 3.377077 2.726380 2.138349 3.446636 14 H 3.944880 4.133312 3.085555 2.482729 4.287829 15 H 2.946666 3.194694 3.732092 3.747395 1.851046 16 H 3.732686 2.226028 2.946531 1.851042 3.747440 11 12 13 14 15 11 C 0.000000 12 H 1.103099 0.000000 13 C 1.439543 2.164039 0.000000 14 H 2.164034 2.407866 1.103100 0.000000 15 H 2.150378 3.120678 2.763189 3.843848 0.000000 16 H 2.763164 3.843826 2.150371 3.120682 2.091661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2204735 3.5415704 2.2987934 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7493024241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000538 0.000001 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) = 0.939016909961E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=8.08D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.72D-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 -0.014687196 -0.000579135 -0.005565662 2 6 0.012855061 0.005324397 0.005277123 3 6 0.012855899 -0.005276377 0.005266196 4 6 -0.014681114 0.000523493 -0.005560981 5 1 -0.000550980 0.000052950 -0.000256866 6 1 -0.000318077 0.000021583 -0.000019964 7 1 -0.000550928 -0.000055039 -0.000256652 8 1 -0.000317019 -0.000023234 -0.000019301 9 1 0.001884023 -0.000548507 0.000838918 10 1 0.001882979 0.000555237 0.000840218 11 6 0.000848889 0.000914322 0.000212233 12 1 -0.000019906 -0.000180617 -0.000205293 13 6 0.000852778 -0.000909167 0.000218337 14 1 -0.000019073 0.000180146 -0.000203426 15 1 -0.000017388 0.000343292 -0.000282122 16 1 -0.000017947 -0.000343344 -0.000282758 ------------------------------------------------------------------- Cartesian Forces: Max 0.014687196 RMS 0.004448471 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 = 0.000000828 at pt 34 Maximum DWI gradient std dev = 0.004653592 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.74543 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617242 0.664269 -0.300517 2 6 0 0.481311 1.462377 0.561769 3 6 0 0.486520 -1.460975 0.561545 4 6 0 -1.614942 -0.669525 -0.300390 5 1 0 -2.016872 1.253558 0.536341 6 1 0 -1.299514 1.253054 -1.171825 7 1 0 -2.012485 -1.260026 0.536605 8 1 0 -1.295222 -1.257373 -1.171601 9 1 0 0.375998 -2.545426 0.434462 10 1 0 0.367055 2.546469 0.434915 11 6 0 1.226758 0.722882 -0.275334 12 1 0 1.790169 1.204721 -1.092454 13 6 0 1.229241 -0.718703 -0.275518 14 1 0 1.794163 -1.198383 -1.092867 15 1 0 0.005445 1.050267 1.462587 16 1 0 0.009352 -1.050719 1.462518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405086 0.000000 3 C 3.112173 2.923356 0.000000 4 C 1.333796 3.111687 2.405299 0.000000 5 H 1.098771 2.507024 3.692735 2.135395 0.000000 6 H 1.098543 2.494093 3.682450 2.134293 1.852682 7 H 2.135392 3.692036 2.507196 1.098768 2.513587 8 H 2.134289 3.682075 2.493963 1.098542 3.121316 9 H 3.849070 4.011207 1.097452 2.832464 4.490934 10 H 2.832132 1.097452 4.011223 3.848584 2.713856 11 C 2.844715 1.342864 2.453069 3.164598 3.385493 12 H 3.539731 2.125076 3.397226 3.966729 4.141125 13 C 3.164759 2.453071 1.342861 2.844717 3.884093 14 H 3.966733 3.397211 2.125079 3.539732 4.815632 15 H 2.427065 1.098979 2.711023 2.948123 2.233613 16 H 2.948777 2.711041 1.098978 2.427238 3.205164 6 7 8 9 10 6 H 0.000000 7 H 3.121319 0.000000 8 H 2.510430 1.852685 0.000000 9 H 4.451511 2.714321 2.651697 0.000000 10 H 2.651789 4.490207 4.451210 5.091903 0.000000 11 C 2.732549 3.883795 3.329427 3.451005 2.137524 12 H 3.091079 4.815495 3.948139 4.288934 2.481612 13 C 3.329533 3.385464 2.732407 2.137525 3.451004 14 H 3.947988 4.141201 3.090951 2.481622 4.288900 15 H 2.946891 3.204207 3.735758 3.758106 1.850808 16 H 3.736343 2.233596 2.946728 1.850805 3.758148 11 12 13 14 15 11 C 0.000000 12 H 1.103307 0.000000 13 C 1.441587 2.163697 0.000000 14 H 2.163693 2.403107 1.103308 0.000000 15 H 2.149222 3.120470 2.765491 3.845294 0.000000 16 H 2.765477 3.845283 2.149217 3.120472 2.100990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1957383 3.4895825 2.2730914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4542709699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000547 0.000001 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) = 0.917057072094E-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=7.42D-06 Max=4.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.86D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-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 -0.012739211 -0.000366339 -0.004721140 2 6 0.010979293 0.004432505 0.004421785 3 6 0.010981662 -0.004391950 0.004413762 4 6 -0.012736219 0.000318591 -0.004718327 5 1 -0.000628410 0.000036028 -0.000261522 6 1 -0.000401601 0.000010978 -0.000067050 7 1 -0.000628488 -0.000038343 -0.000261402 8 1 -0.000400869 -0.000012795 -0.000066527 9 1 0.001780965 -0.000449041 0.000770535 10 1 0.001780145 0.000455357 0.000771558 11 6 0.000903455 0.000609660 0.000184872 12 1 0.000051617 -0.000147173 -0.000126617 13 6 0.000906230 -0.000604786 0.000189432 14 1 0.000052252 0.000147061 -0.000125212 15 1 0.000049704 0.000349841 -0.000201757 16 1 0.000049475 -0.000349594 -0.000202389 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739211 RMS 0.003820051 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 = 0.000000084 at pt 34 Maximum DWI gradient std dev = 0.004179197 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99484 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634388 0.663685 -0.306755 2 6 0 0.496004 1.468139 0.567526 3 6 0 0.501217 -1.466683 0.567292 4 6 0 -1.632086 -0.669006 -0.306624 5 1 0 -2.027689 1.254178 0.532070 6 1 0 -1.306425 1.253518 -1.173436 7 1 0 -2.023305 -1.260685 0.532335 8 1 0 -1.302122 -1.257867 -1.173205 9 1 0 0.405124 -2.553271 0.446761 10 1 0 0.396166 2.554416 0.447230 11 6 0 1.228088 0.723674 -0.275054 12 1 0 1.791567 1.202481 -1.094189 13 6 0 1.230575 -0.719488 -0.275233 14 1 0 1.795570 -1.196142 -1.094580 15 1 0 0.005966 1.055610 1.460288 16 1 0 0.009869 -1.056058 1.460209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439279 0.000000 3 C 3.140578 2.934827 0.000000 4 C 1.332692 3.140110 2.439467 0.000000 5 H 1.098633 2.532994 3.714793 2.135075 0.000000 6 H 1.098453 2.515106 3.700972 2.133896 1.851748 7 H 2.135071 3.714114 2.533154 1.098631 2.514867 8 H 2.133893 3.700610 2.514948 1.098453 3.121663 9 H 3.882808 4.024250 1.097467 2.875460 4.519129 10 H 2.875153 1.097468 4.024262 3.882337 2.751888 11 C 2.863280 1.341685 2.456736 3.181375 3.396022 12 H 3.556335 2.123760 3.398523 3.980467 4.151398 13 C 3.181537 2.456736 1.341683 2.863278 3.894018 14 H 3.980482 3.398509 2.123761 3.556343 4.823626 15 H 2.442705 1.098791 2.721154 2.963021 2.244275 16 H 2.963656 2.721173 1.098789 2.442852 3.217184 6 7 8 9 10 6 H 0.000000 7 H 3.121664 0.000000 8 H 2.511389 1.851751 0.000000 9 H 4.477284 2.752339 2.686457 0.000000 10 H 2.686579 4.518415 4.476996 5.107694 0.000000 11 C 2.740726 3.893728 3.336936 3.454946 2.136681 12 H 3.099425 4.823486 3.953538 4.289804 2.480090 13 C 3.337048 3.395997 2.740577 2.136681 3.454944 14 H 3.953406 4.151485 3.099304 2.480095 4.289778 15 H 2.949243 3.216250 3.741465 3.769693 1.850665 16 H 3.742039 2.244241 2.949054 1.850663 3.769731 11 12 13 14 15 11 C 0.000000 12 H 1.103516 0.000000 13 C 1.443164 2.163184 0.000000 14 H 2.163181 2.398626 1.103516 0.000000 15 H 2.148296 3.120143 2.768154 3.847132 0.000000 16 H 2.768148 3.847128 2.148293 3.120145 2.111672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723452 3.4373844 2.2473470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1538895592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000543 0.000001 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) = 0.898090359875E-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=2.86D-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=4.73D-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=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.91D-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 -0.010951924 -0.000240608 -0.003943589 2 6 0.009277018 0.003616081 0.003637943 3 6 0.009280066 -0.003582086 0.003632111 4 6 -0.010951126 0.000199928 -0.003942077 5 1 -0.000646227 0.000022875 -0.000247103 6 1 -0.000432655 0.000004168 -0.000089371 7 1 -0.000646437 -0.000025221 -0.000247067 8 1 -0.000432213 -0.000005992 -0.000088988 9 1 0.001608935 -0.000342657 0.000678750 10 1 0.001608339 0.000348327 0.000679498 11 6 0.000956593 0.000404760 0.000181904 12 1 0.000103937 -0.000118578 -0.000066418 13 6 0.000958646 -0.000400132 0.000185191 14 1 0.000104419 0.000118736 -0.000065378 15 1 0.000081317 0.000332545 -0.000152407 16 1 0.000081312 -0.000332145 -0.000153001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010951924 RMS 0.003246243 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 = 0.000000365 at pt 29 Maximum DWI gradient std dev = 0.004258805 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24426 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651615 0.663216 -0.312819 2 6 0 0.510476 1.473568 0.573040 3 6 0 0.515694 -1.472059 0.572797 4 6 0 -1.649313 -0.668600 -0.312686 5 1 0 -2.040283 1.254609 0.527382 6 1 0 -1.314828 1.253857 -1.175465 7 1 0 -2.035904 -1.261162 0.527648 8 1 0 -1.310518 -1.258243 -1.175229 9 1 0 0.435334 -2.560699 0.459174 10 1 0 0.426360 2.561949 0.459656 11 6 0 1.229764 0.724291 -0.274732 12 1 0 1.794064 1.200372 -1.095167 13 6 0 1.232254 -0.720098 -0.274906 14 1 0 1.798075 -1.194028 -1.095539 15 1 0 0.007065 1.061388 1.458281 16 1 0 0.010967 -1.061829 1.458193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473066 0.000000 3 C 3.168745 2.945632 0.000000 4 C 1.331818 3.168294 2.473234 0.000000 5 H 1.098520 2.560546 3.737620 2.134785 0.000000 6 H 1.098381 2.537179 3.719926 2.133568 1.850938 7 H 2.134782 3.736959 2.560697 1.098519 2.515775 8 H 2.133566 3.719577 2.536999 1.098381 3.121837 9 H 3.917264 4.036573 1.097499 2.919171 4.548616 10 H 2.918884 1.097499 4.036584 3.916808 2.792498 11 C 2.882278 1.340712 2.460113 3.198542 3.408493 12 H 3.573976 2.122533 3.399738 3.995270 4.163871 13 C 3.198702 2.460111 1.340711 2.882276 3.905462 14 H 3.995293 3.399726 2.122534 3.573992 4.833496 15 H 2.458974 1.098621 2.731509 2.978720 2.257330 16 H 2.979336 2.731528 1.098620 2.459100 3.231086 6 7 8 9 10 6 H 0.000000 7 H 3.121837 0.000000 8 H 2.512104 1.850941 0.000000 9 H 4.503993 2.792938 2.723171 0.000000 10 H 2.723318 4.547917 4.503716 5.122656 0.000000 11 C 2.750765 3.905179 3.345798 3.458452 2.135831 12 H 3.110389 4.833356 3.961012 4.290428 2.478302 13 C 3.345913 3.408475 2.750613 2.135830 3.458450 14 H 3.960896 4.163969 3.110277 2.478303 4.290408 15 H 2.953145 3.230177 3.748611 3.781685 1.850607 16 H 3.749172 2.257284 2.952933 1.850605 3.781719 11 12 13 14 15 11 C 0.000000 12 H 1.103721 0.000000 13 C 1.444390 2.162559 0.000000 14 H 2.162556 2.394403 1.103722 0.000000 15 H 2.147548 3.119740 2.771050 3.849236 0.000000 16 H 2.771050 3.849238 2.147546 3.119741 2.123220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505516 3.3849887 2.2215808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8505842232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000522 0.000001 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) = 0.881893624107E-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=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.80D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.63D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009373413 -0.000163255 -0.003254198 2 6 0.007770808 0.002896054 0.002946995 3 6 0.007773949 -0.002867732 0.002942773 4 6 -0.009374031 0.000128699 -0.003253537 5 1 -0.000627182 0.000013262 -0.000222805 6 1 -0.000429760 -0.000000124 -0.000094749 7 1 -0.000627489 -0.000015517 -0.000222831 8 1 -0.000429557 -0.000001615 -0.000094493 9 1 0.001398225 -0.000243238 0.000576242 10 1 0.001397833 0.000248143 0.000576752 11 6 0.001025651 0.000269428 0.000194314 12 1 0.000138562 -0.000094999 -0.000023753 13 6 0.001027219 -0.000264922 0.000196601 14 1 0.000138924 0.000095342 -0.000022992 15 1 0.000095065 0.000300569 -0.000121890 16 1 0.000095196 -0.000300097 -0.000122428 ------------------------------------------------------------------- Cartesian Forces: Max 0.009374031 RMS 0.002739784 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 = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.004760029 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49369 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669028 0.662825 -0.318699 2 6 0 0.524742 1.478627 0.578283 3 6 0 0.529966 -1.477066 0.578032 4 6 0 -1.666729 -0.668273 -0.318566 5 1 0 -2.054436 1.254881 0.522416 6 1 0 -1.324482 1.254103 -1.177766 7 1 0 -2.050066 -1.261485 0.522681 8 1 0 -1.320167 -1.258527 -1.177526 9 1 0 0.465831 -2.567523 0.471367 10 1 0 0.456842 2.568879 0.471860 11 6 0 1.231913 0.724777 -0.274326 12 1 0 1.797650 1.198385 -1.095471 13 6 0 1.234407 -0.720575 -0.274496 14 1 0 1.801669 -1.192031 -1.095828 15 1 0 0.008635 1.067376 1.456430 16 1 0 0.012538 -1.067807 1.456332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506538 0.000000 3 C 3.196691 2.955697 0.000000 4 C 1.331100 3.196257 2.506691 0.000000 5 H 1.098429 2.589468 3.761085 2.134500 0.000000 6 H 1.098325 2.560028 3.739129 2.133280 1.850258 7 H 2.134497 3.760444 2.589615 1.098428 2.516370 8 H 2.133279 3.738792 2.559831 1.098325 3.121887 9 H 3.951832 4.047991 1.097537 2.962931 4.578769 10 H 2.962660 1.097537 4.047999 3.951390 2.834725 11 C 2.901942 1.339896 2.463200 3.216314 3.422850 12 H 3.592779 2.121387 3.400834 4.011224 4.178436 13 C 3.216471 2.463198 1.339895 2.901942 3.918417 14 H 4.011254 3.400824 2.121387 3.592805 4.845167 15 H 2.475742 1.098470 2.741815 2.994984 2.272401 16 H 2.995578 2.741833 1.098469 2.475849 3.246454 6 7 8 9 10 6 H 0.000000 7 H 3.121886 0.000000 8 H 2.512633 1.850261 0.000000 9 H 4.530969 2.835156 2.760817 0.000000 10 H 2.760982 4.578085 4.530704 5.136410 0.000000 11 C 2.762525 3.918143 3.355947 3.461528 2.135004 12 H 3.123714 4.845028 3.970382 4.290779 2.476398 13 C 3.356063 3.422841 2.762373 2.135002 3.461526 14 H 3.970277 4.178548 3.123613 2.476397 4.290763 15 H 2.958218 3.245571 3.756763 3.793661 1.850616 16 H 3.757307 2.272345 2.957987 1.850615 3.793689 11 12 13 14 15 11 C 0.000000 12 H 1.103921 0.000000 13 C 1.445355 2.161863 0.000000 14 H 2.161860 2.390419 1.103922 0.000000 15 H 2.146928 3.119285 2.774056 3.851481 0.000000 16 H 2.774060 3.851486 2.146927 3.119285 2.135186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305670 3.3322832 2.1957553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5455773015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000483 0.000001 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) = 0.868185261736E-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=3.57D-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=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.19D-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 -0.008010824 -0.000113085 -0.002656821 2 6 0.006457223 0.002273159 0.002349927 3 6 0.006460074 -0.002249709 0.002346873 4 6 -0.008012257 0.000083736 -0.002656681 5 1 -0.000588375 0.000006741 -0.000194963 6 1 -0.000407716 -0.000002780 -0.000089844 7 1 -0.000588738 -0.000008841 -0.000195028 8 1 -0.000407694 0.000001172 -0.000089690 9 1 0.001174397 -0.000159479 0.000472534 10 1 0.001174176 0.000163591 0.000472856 11 6 0.001113860 0.000180031 0.000216107 12 1 0.000158692 -0.000075672 0.000004408 13 6 0.001115080 -0.000175496 0.000217655 14 1 0.000158960 0.000076132 0.000004961 15 1 0.000101474 0.000260746 -0.000100910 16 1 0.000101669 -0.000260247 -0.000101386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012257 RMS 0.002302387 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 = 0.005443246 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.74311 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686737 0.662488 -0.324379 2 6 0 0.538785 1.483266 0.583212 3 6 0 0.544015 -1.481653 0.582955 4 6 0 -1.684442 -0.668001 -0.324246 5 1 0 -2.070029 1.255024 0.517273 6 1 0 -1.335228 1.254274 -1.180214 7 1 0 -2.065670 -1.261683 0.517535 8 1 0 -1.330913 -1.258742 -1.179972 9 1 0 0.495851 -2.573605 0.483015 10 1 0 0.486849 2.575066 0.483516 11 6 0 1.234704 0.725165 -0.273790 12 1 0 1.802326 1.196522 -1.095187 13 6 0 1.237200 -0.720952 -0.273957 14 1 0 1.806351 -1.190154 -1.095530 15 1 0 0.010684 1.073355 1.454663 16 1 0 0.014589 -1.073774 1.454554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.539752 0.000000 3 C 3.224415 2.964924 0.000000 4 C 1.330491 3.223998 2.539894 0.000000 5 H 1.098358 2.619609 3.785095 2.134211 0.000000 6 H 1.098282 2.583414 3.758406 2.133020 1.849701 7 H 2.134208 3.784474 2.619756 1.098357 2.516711 8 H 2.133020 3.758083 2.583206 1.098282 3.121850 9 H 3.985960 4.058335 1.097572 3.006106 4.609047 10 H 3.005848 1.097572 4.058341 3.985533 2.877721 11 C 2.922551 1.339206 2.465991 3.234946 3.439156 12 H 3.612879 2.120325 3.401783 4.028442 4.195067 13 C 3.235098 2.465988 1.339205 2.922555 3.932975 14 H 4.028476 3.401774 2.120324 3.612916 4.858637 15 H 2.492998 1.098337 2.751796 3.011692 2.289338 16 H 3.012262 2.751812 1.098336 2.493088 3.263040 6 7 8 9 10 6 H 0.000000 7 H 3.121849 0.000000 8 H 2.513020 1.849704 0.000000 9 H 4.557613 2.878146 2.798474 0.000000 10 H 2.798652 4.608379 4.557360 5.148679 0.000000 11 C 2.775988 3.932713 3.367409 3.464180 2.134229 12 H 3.139237 4.858502 3.981544 4.290857 2.474503 13 C 3.367522 3.439157 2.775840 2.134227 3.464178 14 H 3.981447 4.195193 3.139150 2.474500 4.290845 15 H 2.964251 3.262186 3.765615 3.805233 1.850675 16 H 3.766141 2.289278 2.964003 1.850674 3.805257 11 12 13 14 15 11 C 0.000000 12 H 1.104112 0.000000 13 C 1.446119 2.161132 0.000000 14 H 2.161130 2.386679 1.104113 0.000000 15 H 2.146395 3.118795 2.777050 3.853748 0.000000 16 H 2.777055 3.853754 2.146395 3.118795 2.147132 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1126038 3.2791080 2.1698111 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2394331077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000424 0.000001 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) = 0.856657537687E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=5.50D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.15D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.65D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-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 -0.006851905 -0.000078951 -0.002147076 2 6 0.005324022 0.001742246 0.001840625 3 6 0.005326369 -0.001722961 0.001838419 4 6 -0.006853735 0.000053980 -0.002147223 5 1 -0.000540818 0.000002664 -0.000167246 6 1 -0.000376564 -0.000004340 -0.000079399 7 1 -0.000541200 -0.000004581 -0.000167328 8 1 -0.000376664 0.000002878 -0.000079322 9 1 0.000956864 -0.000095392 0.000374565 10 1 0.000956775 0.000098744 0.000374753 11 6 0.001214609 0.000119937 0.000241585 12 1 0.000168585 -0.000059598 0.000021976 13 6 0.001215557 -0.000115251 0.000242615 14 1 0.000168784 0.000060125 0.000022378 15 1 0.000104557 0.000217699 -0.000084456 16 1 0.000104765 -0.000217199 -0.000084866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853735 RMS 0.001931110 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 = 0.006072353 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99252 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704837 0.662194 -0.329826 2 6 0 0.552551 1.487423 0.587767 3 6 0 0.557787 -1.485761 0.587505 4 6 0 -1.702549 -0.667772 -0.329694 5 1 0 -2.086994 1.255065 0.512033 6 1 0 -1.346965 1.254389 -1.182696 7 1 0 -2.082648 -1.261785 0.512292 8 1 0 -1.342654 -1.258902 -1.182452 9 1 0 0.524679 -2.578855 0.493812 10 1 0 0.515665 2.580417 0.494318 11 6 0 1.238325 0.725477 -0.273079 12 1 0 1.808125 1.194802 -1.094370 13 6 0 1.240823 -0.721250 -0.273243 14 1 0 1.812157 -1.188416 -1.094701 15 1 0 0.013249 1.079100 1.452937 16 1 0 0.017157 -1.079505 1.452818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572700 0.000000 3 C 3.251872 2.973189 0.000000 4 C 1.329968 3.251473 2.572834 0.000000 5 H 1.098302 2.650834 3.809552 2.133918 0.000000 6 H 1.098250 2.607107 3.777580 2.132781 1.849256 7 H 2.133916 3.808952 2.650984 1.098302 2.516854 8 H 2.132781 3.777272 2.606892 1.098251 3.121755 9 H 4.019144 4.067459 1.097602 3.048105 4.638978 10 H 3.047856 1.097602 4.067464 4.018731 2.920737 11 C 2.944389 1.338621 2.468463 3.254702 3.457544 12 H 3.634433 2.119359 3.402568 4.047066 4.213801 13 C 3.254848 2.468461 1.338620 2.944399 3.949285 14 H 4.047102 3.402561 2.119357 3.634482 4.873969 15 H 2.510752 1.098223 2.761160 3.028745 2.308091 16 H 3.029290 2.761173 1.098222 2.510829 3.280662 6 7 8 9 10 6 H 0.000000 7 H 3.121753 0.000000 8 H 2.513294 1.849258 0.000000 9 H 4.583393 2.921159 2.835325 0.000000 10 H 2.835510 4.638326 4.583152 5.159281 0.000000 11 C 2.791214 3.949035 3.380262 3.466413 2.133527 12 H 3.156889 4.873838 3.994475 4.290693 2.472713 13 C 3.380370 3.457558 2.791073 2.133526 3.466412 14 H 3.994382 4.213943 3.156818 2.472710 4.290684 15 H 2.971106 3.279838 3.774917 3.816034 1.850764 16 H 3.775424 2.308029 2.970845 1.850763 3.816053 11 12 13 14 15 11 C 0.000000 12 H 1.104291 0.000000 13 C 1.446729 2.160402 0.000000 14 H 2.160400 2.383221 1.104291 0.000000 15 H 2.145924 3.118291 2.779910 3.855925 0.000000 16 H 2.779915 3.855931 2.145925 3.118291 2.158608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968948 3.2253398 2.1437004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9325955112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000346 0.000001 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) = 0.846995586309E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=2.81D-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=6.05D-07 Max=3.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.56D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-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 -0.005876707 -0.000054948 -0.001717432 2 6 0.004357703 0.001298324 0.001411623 3 6 0.004359462 -0.001282570 0.001410026 4 6 -0.005878648 0.000033627 -0.001717710 5 1 -0.000491031 0.000000313 -0.000141518 6 1 -0.000342424 -0.000005133 -0.000066479 7 1 -0.000491403 -0.000002042 -0.000141607 8 1 -0.000342601 0.000003816 -0.000066455 9 1 0.000759196 -0.000051186 0.000287325 10 1 0.000759193 0.000053851 0.000287426 11 6 0.001316020 0.000078401 0.000265282 12 1 0.000172611 -0.000046014 0.000032841 13 6 0.001316748 -0.000073497 0.000265972 14 1 0.000172763 0.000046577 0.000033139 15 1 0.000104469 0.000174719 -0.000071043 16 1 0.000104651 -0.000174239 -0.000071391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005878648 RMS 0.001621287 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 = 0.006454833 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24191 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723388 0.661932 -0.334992 2 6 0 0.565947 1.491037 0.591872 3 6 0 0.571188 -1.489326 0.591604 4 6 0 -1.721106 -0.667578 -0.334861 5 1 0 -2.105267 1.255031 0.506779 6 1 0 -1.359613 1.254459 -1.185101 7 1 0 -2.100937 -1.261814 0.507035 8 1 0 -1.355309 -1.259021 -1.184857 9 1 0 0.551692 -2.583234 0.503501 10 1 0 0.542669 2.584890 0.504011 11 6 0 1.242961 0.725728 -0.272152 12 1 0 1.815140 1.193258 -1.093030 13 6 0 1.245462 -0.721485 -0.272314 14 1 0 1.819178 -1.186848 -1.093351 15 1 0 0.016321 1.084381 1.451188 16 1 0 0.020231 -1.084770 1.451059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605292 0.000000 3 C 3.278958 2.980367 0.000000 4 C 1.329512 3.278576 2.605421 0.000000 5 H 1.098261 2.682970 3.834332 2.133626 0.000000 6 H 1.098228 2.630853 3.796450 2.132560 1.848908 7 H 2.133624 3.833752 2.683125 1.098260 2.516848 8 H 2.132560 3.796157 2.630636 1.098229 3.121622 9 H 4.050946 4.075254 1.097623 3.088398 4.668160 10 H 3.088156 1.097623 4.075257 4.050547 2.963123 11 C 2.967700 1.338126 2.470591 3.275810 3.478150 12 H 3.657610 2.118502 3.403185 4.067256 4.234714 13 C 3.275949 2.470589 1.338125 2.967717 3.967491 14 H 4.067292 3.403180 2.118501 3.657671 4.891264 15 H 2.528930 1.098126 2.769608 3.045978 2.328554 16 H 3.046499 2.769619 1.098126 2.528995 3.299102 6 7 8 9 10 6 H 0.000000 7 H 3.121621 0.000000 8 H 2.513484 1.848909 0.000000 9 H 4.607858 2.963545 2.870670 0.000000 10 H 2.870858 4.667525 4.607629 5.168132 0.000000 11 C 2.808278 3.967255 3.394594 3.468245 2.132914 12 H 3.176678 4.891139 4.009221 4.290350 2.471106 13 C 3.394695 3.478178 2.808146 2.132912 3.468244 14 H 4.009128 4.234873 3.176625 2.471103 4.290344 15 H 2.978614 3.298308 3.784393 3.825720 1.850868 16 H 3.784878 2.328493 2.978343 1.850868 3.825735 11 12 13 14 15 11 C 0.000000 12 H 1.104452 0.000000 13 C 1.447216 2.159711 0.000000 14 H 2.159709 2.380110 1.104452 0.000000 15 H 2.145502 3.117796 2.782517 3.857908 0.000000 16 H 2.782522 3.857914 2.145502 3.117796 2.169155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836771 3.1709714 2.1174150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6258259002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000252 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) = 0.838890648215E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=3.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.97D-07 Max=3.58D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.49D-08 Max=6.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.00D-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 -0.005063474 -0.000037791 -0.001359711 2 6 0.003545671 0.000937468 0.001055604 3 6 0.003546851 -0.000924667 0.001054446 4 6 -0.005065360 0.000019495 -0.001360027 5 1 -0.000442782 -0.000000952 -0.000118669 6 1 -0.000308711 -0.000005388 -0.000052961 7 1 -0.000443128 -0.000000596 -0.000118753 8 1 -0.000308927 0.000004205 -0.000052970 9 1 0.000589766 -0.000024143 0.000213946 10 1 0.000589810 0.000026220 0.000213998 11 6 0.001405283 0.000049027 0.000283275 12 1 0.000174269 -0.000034572 0.000040223 13 6 0.001405836 -0.000043904 0.000283755 14 1 0.000174390 0.000035156 0.000040447 15 1 0.000100185 0.000134557 -0.000061157 16 1 0.000100322 -0.000134116 -0.000061446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065360 RMS 0.001367486 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 = 0.000000523 at pt 68 Maximum DWI gradient std dev = 0.006477790 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.49128 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742390 0.661699 -0.339813 2 6 0 0.578852 1.494059 0.595438 3 6 0 0.584096 -1.492302 0.595166 4 6 0 -1.740116 -0.667413 -0.339683 5 1 0 -2.124759 1.254940 0.501596 6 1 0 -1.373072 1.254497 -1.187321 7 1 0 -2.120444 -1.261792 0.501848 8 1 0 -1.368777 -1.259111 -1.187077 9 1 0 0.576430 -2.586752 0.511914 10 1 0 0.567399 2.588494 0.512427 11 6 0 1.248757 0.725933 -0.270981 12 1 0 1.823517 1.191925 -1.091119 13 6 0 1.251259 -0.721669 -0.271141 14 1 0 1.827560 -1.185487 -1.091431 15 1 0 0.019774 1.088994 1.449292 16 1 0 0.023686 -1.089366 1.449153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637363 0.000000 3 C 3.305517 2.986366 0.000000 4 C 1.329114 3.305152 2.637488 0.000000 5 H 1.098231 2.715787 3.859273 2.133341 0.000000 6 H 1.098214 2.654360 3.814797 2.132358 1.848640 7 H 2.133339 3.858714 2.715949 1.098230 2.516736 8 H 2.132358 3.814520 2.654144 1.098214 3.121470 9 H 4.081028 4.081666 1.097639 3.126573 4.696288 10 H 3.126336 1.097638 4.081669 4.080643 3.004363 11 C 2.992628 1.337712 2.472357 3.298407 3.501047 12 H 3.682566 2.117770 3.403644 4.089165 4.257886 13 C 3.298539 2.472355 1.337711 2.992652 3.987681 14 H 4.089201 3.403640 2.117769 3.682640 4.910625 15 H 2.547293 1.098049 2.776883 3.063105 2.350466 16 H 3.063601 2.776891 1.098049 2.547347 3.318049 6 7 8 9 10 6 H 0.000000 7 H 3.121468 0.000000 8 H 2.513612 1.848642 0.000000 9 H 4.630675 3.004787 2.903968 0.000000 10 H 2.904155 4.695670 4.630460 5.175254 0.000000 11 C 2.827198 3.987459 3.410442 3.469701 2.132396 12 H 3.198648 4.910509 4.025857 4.289911 2.469736 13 C 3.410533 3.501090 2.827079 2.132394 3.469700 14 H 4.025763 4.258062 3.198615 2.469733 4.289907 15 H 2.986493 3.317285 3.793694 3.834012 1.850975 16 H 3.794156 2.350407 2.986214 1.850975 3.834023 11 12 13 14 15 11 C 0.000000 12 H 1.104592 0.000000 13 C 1.447604 2.159093 0.000000 14 H 2.159092 2.377416 1.104593 0.000000 15 H 2.145122 3.117334 2.784770 3.859615 0.000000 16 H 2.784775 3.859619 2.145123 3.117334 2.178363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731418 3.1161686 2.0910029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3204303117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = 0.832051980724E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-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=8.43D-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 -0.004391157 -0.000025487 -0.001066000 2 6 0.002875638 0.000655279 0.000765100 3 6 0.002876317 -0.000644907 0.000764250 4 6 -0.004392899 0.000009679 -0.001066299 5 1 -0.000398283 -0.000001613 -0.000099096 6 1 -0.000277131 -0.000005298 -0.000039942 7 1 -0.000398593 0.000000231 -0.000099172 8 1 -0.000277358 0.000004239 -0.000039969 9 1 0.000452182 -0.000009722 0.000155519 10 1 0.000452243 0.000011321 0.000155543 11 6 0.001472332 0.000028284 0.000294315 12 1 0.000175549 -0.000025246 0.000046279 13 6 0.001472747 -0.000022991 0.000294669 14 1 0.000175649 0.000025843 0.000046454 15 1 0.000091338 0.000099607 -0.000055705 16 1 0.000091425 -0.000099218 -0.000055946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392899 RMS 0.001163547 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 = 0.000000448 at pt 34 Maximum DWI gradient std dev = 0.006159270 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74061 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761783 0.661490 -0.344224 2 6 0 0.591139 1.496482 0.598383 3 6 0 0.596385 -1.494680 0.598107 4 6 0 -1.759517 -0.667274 -0.344095 5 1 0 -2.145334 1.254811 0.496564 6 1 0 -1.387199 1.254515 -1.189247 7 1 0 -2.141036 -1.261734 0.496812 8 1 0 -1.382915 -1.259183 -1.189004 9 1 0 0.598657 -2.589472 0.518986 10 1 0 0.589622 2.591292 0.519501 11 6 0 1.255782 0.726100 -0.269552 12 1 0 1.833415 1.190826 -1.088547 13 6 0 1.258286 -0.721811 -0.269711 14 1 0 1.837464 -1.184356 -1.088850 15 1 0 0.023362 1.092805 1.447064 16 1 0 0.027273 -1.093160 1.446916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668700 0.000000 3 C 3.331368 2.991167 0.000000 4 C 1.328766 3.331019 2.668824 0.000000 5 H 1.098210 2.749010 3.884203 2.133066 0.000000 6 H 1.098206 2.677311 3.832403 2.132176 1.848439 7 H 2.133065 3.883665 2.749181 1.098209 2.516549 8 H 2.132177 3.832144 2.677098 1.098206 3.121312 9 H 4.109204 4.086732 1.097649 3.162395 4.723187 10 H 3.162161 1.097649 4.086734 4.108832 3.044124 11 C 3.019180 1.337367 2.473762 3.322510 3.526196 12 H 3.709402 2.117170 3.403967 4.112895 4.283353 13 C 3.322633 2.473761 1.337366 3.019213 4.009842 14 H 4.112930 3.403964 2.117169 3.709489 4.932114 15 H 2.565441 1.097991 2.782833 3.079738 2.373381 16 H 3.080211 2.782840 1.097991 2.565486 3.337117 6 7 8 9 10 6 H 0.000000 7 H 3.121310 0.000000 8 H 2.513701 1.848440 0.000000 9 H 4.651658 3.044552 2.934882 0.000000 10 H 2.935066 4.722586 4.651456 5.180771 0.000000 11 C 2.847878 4.009634 3.427748 3.470824 2.131975 12 H 3.222817 4.932005 4.044430 4.289457 2.468632 13 C 3.427828 3.526254 2.847773 2.131974 3.470823 14 H 4.044332 4.283547 3.222805 2.468629 4.289454 15 H 2.994323 3.336383 3.802409 3.840762 1.851077 16 H 3.802849 2.373326 2.994039 1.851076 3.840771 11 12 13 14 15 11 C 0.000000 12 H 1.104710 0.000000 13 C 1.447912 2.158575 0.000000 14 H 2.158574 2.375186 1.104710 0.000000 15 H 2.144784 3.116925 2.786607 3.860995 0.000000 16 H 2.786611 3.860999 2.144785 3.116925 2.185968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653689 3.0612714 2.0645652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0181756400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = 0.826218504264E-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=2.61D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.38D-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=1.81D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003839934 -0.000016684 -0.000828596 2 6 0.002334075 0.000444813 0.000531864 3 6 0.002334365 -0.000436393 0.000531226 4 6 -0.003841490 0.000002908 -0.000828849 5 1 -0.000358780 -0.000001984 -0.000082923 6 1 -0.000248375 -0.000005046 -0.000027990 7 1 -0.000359052 0.000000750 -0.000082988 8 1 -0.000248596 0.000004097 -0.000028026 9 1 0.000345733 -0.000003052 0.000111108 10 1 0.000345795 0.000004279 0.000111119 11 6 0.001512110 0.000014302 0.000299756 12 1 0.000176951 -0.000018094 0.000052123 13 6 0.001512421 -0.000008922 0.000300035 14 1 0.000177036 0.000018701 0.000052265 15 1 0.000078850 0.000071532 -0.000054962 16 1 0.000078892 -0.000071205 -0.000055163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841490 RMS 0.001002480 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 = 0.000000368 at pt 34 Maximum DWI gradient std dev = 0.005656868 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.98994 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781460 0.661303 -0.348169 2 6 0 0.602707 1.498346 0.600646 3 6 0 0.607953 -1.496503 0.600367 4 6 0 -1.779203 -0.667157 -0.348042 5 1 0 -2.166829 1.254656 0.491746 6 1 0 -1.401802 1.254520 -1.190786 7 1 0 -2.162548 -1.261654 0.491991 8 1 0 -1.397530 -1.259243 -1.190544 9 1 0 0.618387 -2.591503 0.524747 10 1 0 0.609348 2.593392 0.525262 11 6 0 1.264015 0.726237 -0.267864 12 1 0 1.844956 1.189962 -1.085214 13 6 0 1.266521 -0.721919 -0.268021 14 1 0 1.849011 -1.183452 -1.085510 15 1 0 0.026762 1.095792 1.444288 16 1 0 0.030669 -1.096130 1.444131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699101 0.000000 3 C 3.356358 2.994854 0.000000 4 C 1.328462 3.356026 2.699223 0.000000 5 H 1.098197 2.782368 3.908976 2.132807 0.000000 6 H 1.098203 2.699395 3.849087 2.132016 1.848291 7 H 2.132806 3.908458 2.782549 1.098196 2.516314 8 H 2.132016 3.848845 2.699189 1.098203 3.121156 9 H 4.135455 4.090583 1.097657 3.195825 4.748837 10 H 3.195593 1.097657 4.090584 4.135096 3.082287 11 C 3.047226 1.337083 2.474836 3.348007 3.553439 12 H 3.738129 2.116697 3.404181 4.138459 4.311080 13 C 3.348121 2.474835 1.337082 3.047267 4.033856 14 H 4.138492 3.404179 2.116696 3.738229 4.955712 15 H 2.582896 1.097950 2.787468 3.095472 2.396751 16 H 3.095921 2.787473 1.097950 2.582932 3.355925 6 7 8 9 10 6 H 0.000000 7 H 3.121154 0.000000 8 H 2.513766 1.848292 0.000000 9 H 4.670771 3.082721 2.963285 0.000000 10 H 2.963465 4.748252 4.670583 5.184902 0.000000 11 C 2.870095 4.033662 3.446345 3.471666 2.131644 12 H 3.249115 4.955612 4.064900 4.289046 2.467788 13 C 3.446411 3.553512 2.870006 2.131643 3.471666 14 H 4.064797 4.311291 3.249124 2.467786 4.289044 15 H 3.001600 3.355220 3.810136 3.846000 1.851167 16 H 3.810554 2.396700 3.001312 1.851167 3.846006 11 12 13 14 15 11 C 0.000000 12 H 1.104805 0.000000 13 C 1.448158 2.158166 0.000000 14 H 2.158165 2.373418 1.104805 0.000000 15 H 2.144488 3.116581 2.788024 3.862049 0.000000 16 H 2.788027 3.862052 2.144489 3.116581 2.191926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602808 3.0067294 2.0382306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7209310318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000058 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) = 0.821168147261E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=2.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-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=7.72D-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 -0.003390939 -0.000010366 -0.000639664 2 6 0.001904996 0.000295604 0.000346849 3 6 0.001905013 -0.000288727 0.000346355 4 6 -0.003392300 -0.000001760 -0.000639862 5 1 -0.000324795 -0.000002256 -0.000070055 6 1 -0.000222601 -0.000004783 -0.000017307 7 1 -0.000325030 0.000001148 -0.000070111 8 1 -0.000222807 0.000003932 -0.000017344 9 1 0.000266470 -0.000000302 0.000078358 10 1 0.000266525 0.000001251 0.000078362 11 6 0.001524974 0.000005926 0.000302237 12 1 0.000178035 -0.000013062 0.000058129 13 6 0.001525215 -0.000000544 0.000302468 14 1 0.000178109 0.000013675 0.000058249 15 1 0.000064564 0.000050816 -0.000058246 16 1 0.000064573 -0.000050552 -0.000058417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392300 RMS 0.000876720 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 = 0.000000291 at pt 34 Maximum DWI gradient std dev = 0.005186504 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23927 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801295 0.661135 -0.351620 2 6 0 0.613504 1.499738 0.602197 3 6 0 0.618749 -1.497855 0.601915 4 6 0 -1.799046 -0.667060 -0.351494 5 1 0 -2.189083 1.254488 0.487172 6 1 0 -1.416659 1.254517 -1.191860 7 1 0 -2.184819 -1.261562 0.487414 8 1 0 -1.412400 -1.259297 -1.191620 9 1 0 0.635825 -2.592981 0.529284 10 1 0 0.626785 2.594932 0.529800 11 6 0 1.273357 0.726352 -0.265924 12 1 0 1.858174 1.189305 -1.081046 13 6 0 1.275864 -0.722001 -0.266080 14 1 0 1.862235 -1.182750 -1.081334 15 1 0 0.029661 1.098041 1.440771 16 1 0 0.033563 -1.098365 1.440606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728420 0.000000 3 C 3.380397 2.997598 0.000000 4 C 1.328197 3.380079 2.728543 0.000000 5 H 1.098189 2.815647 3.933507 2.132565 0.000000 6 H 1.098203 2.720355 3.864721 2.131876 1.848185 7 H 2.132564 3.933009 2.815837 1.098189 2.516053 8 H 2.131877 3.864497 2.720155 1.098204 3.121008 9 H 4.159906 4.093429 1.097664 3.227002 4.773353 10 H 3.226770 1.097664 4.093430 4.159558 3.118929 11 C 3.076537 1.336849 2.475632 3.374697 3.582537 12 H 3.768652 2.116336 3.404315 4.165765 4.340950 13 C 3.374803 2.475631 1.336849 3.076587 4.059527 14 H 4.165795 3.404314 2.116336 3.768764 4.981317 15 H 2.599222 1.097925 2.790946 3.109978 2.420052 16 H 3.110405 2.790950 1.097925 2.599251 3.374182 6 7 8 9 10 6 H 0.000000 7 H 3.121007 0.000000 8 H 2.513818 1.848186 0.000000 9 H 4.688099 3.119369 2.989222 0.000000 10 H 2.989395 4.772782 4.687925 5.187921 0.000000 11 C 2.893527 4.059347 3.465978 3.472287 2.131390 12 H 3.277356 4.981225 4.087118 4.288704 2.467171 13 C 3.466032 3.582626 2.893454 2.131389 3.472286 14 H 4.087008 4.341178 3.277386 2.467169 4.288703 15 H 3.007835 3.373504 3.816551 3.849920 1.851245 16 H 3.816946 2.420006 3.007544 1.851245 3.849924 11 12 13 14 15 11 C 0.000000 12 H 1.104880 0.000000 13 C 1.448355 2.157857 0.000000 14 H 2.157856 2.372059 1.104880 0.000000 15 H 2.144234 3.116303 2.789070 3.862816 0.000000 16 H 2.789072 3.862818 2.144234 3.116303 2.196409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576491 2.9530007 2.0121242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4302555378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000144 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816722035201E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-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=2.30D-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=8.30D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-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 -0.003026219 -0.000005753 -0.000491175 2 6 0.001570209 0.000194607 0.000200971 3 6 0.001570054 -0.000188930 0.000200574 4 6 -0.003027397 -0.000005034 -0.000491320 5 1 -0.000296264 -0.000002536 -0.000060230 6 1 -0.000199697 -0.000004623 -0.000007851 7 1 -0.000296466 0.000001532 -0.000060276 8 1 -0.000199884 0.000003858 -0.000007886 9 1 0.000208841 0.000000787 0.000054445 10 1 0.000208889 -0.000000040 0.000054446 11 6 0.001515285 0.000002107 0.000304044 12 1 0.000178129 -0.000009905 0.000064283 13 6 0.001515481 0.000003204 0.000304243 14 1 0.000178191 0.000010519 0.000064390 15 1 0.000050428 0.000036761 -0.000064255 16 1 0.000050420 -0.000036555 -0.000064403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027397 RMS 0.000778789 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 = 0.000000222 at pt 34 Maximum DWI gradient std dev = 0.004919513 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48861 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821171 0.660984 -0.354575 2 6 0 0.623528 1.500766 0.603040 3 6 0 0.628772 -1.498847 0.602755 4 6 0 -1.818930 -0.666979 -0.354450 5 1 0 -2.211962 1.254313 0.482836 6 1 0 -1.431545 1.254512 -1.192414 7 1 0 -2.207714 -1.261465 0.483075 8 1 0 -1.427299 -1.259348 -1.192175 9 1 0 0.651285 -2.594049 0.532709 10 1 0 0.642244 2.596054 0.533227 11 6 0 1.283659 0.726450 -0.263742 12 1 0 1.873008 1.188814 -1.076011 13 6 0 1.286168 -0.722063 -0.263896 14 1 0 1.877076 -1.182208 -1.076292 15 1 0 0.031827 1.099704 1.436378 16 1 0 0.035723 -1.100017 1.436206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756595 0.000000 3 C 3.403464 2.999617 0.000000 4 C 1.327965 3.403161 2.756717 0.000000 5 H 1.098187 2.848717 3.957782 2.132343 0.000000 6 H 1.098207 2.740004 3.879242 2.131755 1.848111 7 H 2.132342 3.957302 2.848916 1.098187 2.515781 8 H 2.131756 3.879036 2.739811 1.098207 3.120873 9 H 4.182768 4.095512 1.097670 3.256165 4.796932 10 H 3.255933 1.097670 4.095513 4.182431 3.154251 11 C 3.106849 1.336656 2.476215 3.402342 3.613224 12 H 3.800793 2.116064 3.404394 4.194642 4.372788 13 C 3.402440 2.476214 1.336656 3.106907 4.086635 14 H 4.194671 3.404393 2.116063 3.800918 5.008767 15 H 2.614114 1.097912 2.793517 3.123065 2.442895 16 H 3.123472 2.793520 1.097912 2.614136 3.391735 6 7 8 9 10 6 H 0.000000 7 H 3.120872 0.000000 8 H 2.513863 1.848112 0.000000 9 H 4.703791 3.154698 3.012833 0.000000 10 H 3.013000 4.796376 4.703631 5.190110 0.000000 11 C 2.917810 4.086469 3.486356 3.472743 2.131195 12 H 3.307254 5.008683 4.110841 4.288430 2.466728 13 C 3.486396 3.613327 2.917753 2.131194 3.472742 14 H 4.110725 4.373033 3.307306 2.466727 4.288429 15 H 3.012635 3.391084 3.821449 3.852811 1.851311 16 H 3.821822 2.442853 3.012342 1.851311 3.852815 11 12 13 14 15 11 C 0.000000 12 H 1.104940 0.000000 13 C 1.448514 2.157628 0.000000 14 H 2.157627 2.371025 1.104940 0.000000 15 H 2.144017 3.116085 2.789828 3.863364 0.000000 16 H 2.789830 3.863366 2.144017 3.116085 2.199725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571522 2.9004650 1.9863463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1471707065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000215 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) = 0.812742647879E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-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= 45 RMS=8.27D-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 -0.002729226 -0.000002252 -0.000375281 2 6 0.001311006 0.000128445 0.000086048 3 6 0.001310754 -0.000123693 0.000085718 4 6 -0.002730237 -0.000007449 -0.000375376 5 1 -0.000272693 -0.000002888 -0.000053087 6 1 -0.000179423 -0.000004630 0.000000564 7 1 -0.000272866 0.000001970 -0.000053124 8 1 -0.000179590 0.000003941 0.000000534 9 1 0.000167256 0.000001235 0.000036863 10 1 0.000167298 -0.000000635 0.000036862 11 6 0.001489101 0.000001713 0.000306272 12 1 0.000176807 -0.000008233 0.000070425 13 6 0.001489268 0.000003475 0.000306447 14 1 0.000176858 0.000008843 0.000070522 15 1 0.000037852 0.000027940 -0.000071628 16 1 0.000037837 -0.000027783 -0.000071760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730237 RMS 0.000702022 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 = 0.005068403 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73797 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840995 0.660847 -0.357054 2 6 0 0.632818 1.501535 0.603206 3 6 0 0.638059 -1.499582 0.602919 4 6 0 -1.838761 -0.666913 -0.356930 5 1 0 -2.235376 1.254137 0.478702 6 1 0 -1.446253 1.254504 -1.192412 7 1 0 -2.231142 -1.261369 0.478939 8 1 0 -1.442020 -1.259396 -1.192174 9 1 0 0.665095 -2.594830 0.535139 10 1 0 0.656054 2.596884 0.535657 11 6 0 1.294761 0.726534 -0.261332 12 1 0 1.889322 1.188442 -1.070119 13 6 0 1.297271 -0.722108 -0.261485 14 1 0 1.893397 -1.181782 -1.070395 15 1 0 0.033133 1.100952 1.431045 16 1 0 0.037021 -1.101257 1.430865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.783631 0.000000 3 C 3.425597 3.001121 0.000000 4 C 1.327762 3.425307 2.783754 0.000000 5 H 1.098188 2.881534 3.981837 2.132139 0.000000 6 H 1.098213 2.758225 3.892629 2.131651 1.848063 7 H 2.132138 3.981375 2.881742 1.098188 2.515510 8 H 2.131652 3.892439 2.758039 1.098213 3.120752 9 H 4.204275 4.097057 1.097676 3.283587 4.819799 10 H 3.283356 1.097676 4.097058 4.203949 3.188507 11 C 3.137904 1.336496 2.476646 3.430713 3.645254 12 H 3.834330 2.115856 3.404437 4.224877 4.406392 13 C 3.430804 2.476646 1.336495 3.137970 4.114975 14 H 4.224904 3.404436 2.115856 3.834465 5.037873 15 H 2.627421 1.097910 2.795444 3.134675 2.465066 16 H 3.135061 2.795446 1.097910 2.627437 3.408560 6 7 8 9 10 6 H 0.000000 7 H 3.120750 0.000000 8 H 2.513904 1.848063 0.000000 9 H 4.718007 3.188960 3.034292 0.000000 10 H 3.034453 4.819257 4.717861 5.191721 0.000000 11 C 2.942588 4.114821 3.507187 3.473082 2.131043 12 H 3.338470 5.037795 4.135777 4.288209 2.466409 13 C 3.507214 3.645372 2.942547 2.131043 3.473082 14 H 4.135654 4.406653 3.338542 2.466408 4.288208 15 H 3.015740 3.407932 3.824735 3.854974 1.851368 16 H 3.825087 2.465028 3.015445 1.851368 3.854976 11 12 13 14 15 11 C 0.000000 12 H 1.104989 0.000000 13 C 1.448644 2.157456 0.000000 14 H 2.157455 2.370227 1.104989 0.000000 15 H 2.143836 3.115913 2.790385 3.863761 0.000000 16 H 2.790387 3.863763 2.143836 3.115913 2.202212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584504 2.8493844 1.9609681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8721768203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.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) = 0.809127702097E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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= 43 RMS=8.24D-08 Max=4.93D-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=9.51D-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 -0.002485464 0.000000584 -0.000284847 2 6 0.001110158 0.000085528 -0.000004723 3 6 0.001109857 -0.000081494 -0.000005009 4 6 -0.002486324 -0.000009395 -0.000284898 5 1 -0.000253356 -0.000003358 -0.000048241 6 1 -0.000161473 -0.000004838 0.000008195 7 1 -0.000253505 0.000002510 -0.000048271 8 1 -0.000161621 0.000004216 0.000008170 9 1 0.000137029 0.000001430 0.000023746 10 1 0.000137067 -0.000000937 0.000023745 11 6 0.001452213 0.000003653 0.000308971 12 1 0.000174014 -0.000007615 0.000076359 13 6 0.001452363 0.000001378 0.000309129 14 1 0.000174051 0.000008215 0.000076449 15 1 0.000027503 0.000022774 -0.000079327 16 1 0.000027489 -0.000022653 -0.000079448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486324 RMS 0.000640979 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 = 0.005716110 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98734 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860702 0.660723 -0.359091 2 6 0 0.641433 1.502131 0.602740 3 6 0 0.646672 -1.500147 0.602451 4 6 0 -1.858475 -0.666859 -0.358967 5 1 0 -2.259275 1.253966 0.474713 6 1 0 -1.460607 1.254494 -1.191828 7 1 0 -2.255056 -1.261278 0.474949 8 1 0 -1.456386 -1.259441 -1.191591 9 1 0 0.677551 -2.595421 0.536683 10 1 0 0.668511 2.597519 0.537201 11 6 0 1.306510 0.726607 -0.258708 12 1 0 1.906943 1.188153 -1.063411 13 6 0 1.309022 -0.722140 -0.258860 14 1 0 1.911024 -1.181432 -1.063680 15 1 0 0.033541 1.101925 1.424762 16 1 0 0.037422 -1.102226 1.424575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809584 0.000000 3 C 3.446860 3.002283 0.000000 4 C 1.327584 3.446583 2.809707 0.000000 5 H 1.098192 2.914118 4.005744 2.131955 0.000000 6 H 1.098222 2.774954 3.904883 2.131562 1.848034 7 H 2.131954 4.005297 2.914333 1.098192 2.515248 8 H 2.131563 3.904709 2.774775 1.098222 3.120643 9 H 4.224644 4.098244 1.097681 3.309527 4.842165 10 H 3.309295 1.097681 4.098244 4.224327 3.221951 11 C 3.169487 1.336360 2.476977 3.459614 3.678428 12 H 3.869030 2.115693 3.404458 4.256252 4.441568 13 C 3.459697 2.476977 1.336360 3.169560 4.144378 14 H 4.256277 3.404457 2.115693 3.869177 5.068452 15 H 2.639118 1.097915 2.796946 3.144839 2.486506 16 H 3.145207 2.796948 1.097915 2.639127 3.424718 6 7 8 9 10 6 H 0.000000 7 H 3.120642 0.000000 8 H 2.513939 1.848035 0.000000 9 H 4.730890 3.222411 3.053762 0.000000 10 H 3.053916 4.841635 4.730756 5.192948 0.000000 11 C 2.967543 4.144236 3.528208 3.473342 2.130921 12 H 3.370650 5.068382 4.161626 4.288022 2.466168 13 C 3.528223 3.678559 2.967518 2.130921 3.473342 14 H 4.161497 4.441843 3.370741 2.466167 4.288022 15 H 3.017001 3.424113 3.826387 3.856657 1.851419 16 H 3.826720 2.486471 3.016704 1.851419 3.856659 11 12 13 14 15 11 C 0.000000 12 H 1.105030 0.000000 13 C 1.448749 2.157320 0.000000 14 H 2.157320 2.369589 1.105030 0.000000 15 H 2.143685 3.115778 2.790815 3.864066 0.000000 16 H 2.790816 3.864067 2.143685 3.115778 2.204154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612426 2.7999066 1.9360364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6054067082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000315 -0.000001 -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) = 0.805802509108E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-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=8.22D-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=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002282881 0.000003087 -0.000213825 2 6 0.000953224 0.000057120 -0.000076779 3 6 0.000952896 -0.000053638 -0.000077033 4 6 -0.002283609 -0.000011161 -0.000213842 5 1 -0.000237474 -0.000003986 -0.000045355 6 1 -0.000145511 -0.000005268 0.000015325 7 1 -0.000237602 0.000003195 -0.000045379 8 1 -0.000145642 0.000004707 0.000015305 9 1 0.000114652 0.000001529 0.000013811 10 1 0.000114687 -0.000001115 0.000013810 11 6 0.001409137 0.000007021 0.000311724 12 1 0.000169947 -0.000007669 0.000081923 13 6 0.001409277 -0.000002162 0.000311867 14 1 0.000169971 0.000008253 0.000082009 15 1 0.000019468 0.000019920 -0.000086724 16 1 0.000019460 -0.000019833 -0.000086836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283609 RMS 0.000591491 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 = 0.006719727 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23674 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880248 0.660611 -0.360722 2 6 0 0.649440 1.502616 0.601695 3 6 0 0.654677 -1.500603 0.601403 4 6 0 -1.878028 -0.666816 -0.360599 5 1 0 -2.283648 1.253801 0.470803 6 1 0 -1.474453 1.254483 -1.190639 7 1 0 -2.279441 -1.261196 0.471038 8 1 0 -1.470244 -1.259483 -1.190402 9 1 0 0.688894 -2.595889 0.537444 10 1 0 0.679855 2.598027 0.537963 11 6 0 1.318776 0.726672 -0.255888 12 1 0 1.925688 1.187918 -1.055937 13 6 0 1.321289 -0.722163 -0.256038 14 1 0 1.929776 -1.181134 -1.056201 15 1 0 0.033077 1.102728 1.417554 16 1 0 0.036950 -1.103026 1.417361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834527 0.000000 3 C 3.467329 3.003223 0.000000 4 C 1.327428 3.467064 2.834650 0.000000 5 H 1.098199 2.946531 4.029584 2.131789 0.000000 6 H 1.098233 2.790153 3.916007 2.131485 1.848022 7 H 2.131788 4.029152 2.946754 1.098198 2.515000 8 H 2.131486 3.915847 2.789981 1.098233 3.120549 9 H 4.244053 4.099198 1.097685 3.334200 4.864212 10 H 3.333968 1.097685 4.099198 4.243745 3.254813 11 C 3.201423 1.336244 2.477242 3.488886 3.712601 12 H 3.904680 2.115559 3.404466 4.288565 4.478146 13 C 3.488963 2.477242 1.336244 3.201504 4.174722 14 H 4.288589 3.404466 2.115559 3.904837 5.100352 15 H 2.649254 1.097925 2.798181 3.153638 2.507265 16 H 3.153988 2.798182 1.097925 2.649256 3.440317 6 7 8 9 10 6 H 0.000000 7 H 3.120547 0.000000 8 H 2.513970 1.848022 0.000000 9 H 4.742542 3.255277 3.071369 0.000000 10 H 3.071517 4.863693 4.742421 5.193924 0.000000 11 C 2.992403 4.174591 3.549191 3.473548 2.130819 12 H 3.403460 5.100287 4.188103 4.287857 2.465974 13 C 3.549195 3.712742 2.992391 2.130819 3.473548 14 H 4.187968 4.478435 3.403569 2.465973 4.287857 15 H 3.016347 3.439734 3.826415 3.858038 1.851465 16 H 3.826729 2.507232 3.016047 1.851465 3.858039 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 C 1.448837 2.157207 0.000000 14 H 2.157207 2.369055 1.105066 0.000000 15 H 2.143560 3.115669 2.791170 3.864318 0.000000 16 H 2.791170 3.864319 2.143560 3.115669 2.205757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652924 2.7520912 1.9115814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3467936928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000349 -0.000001 -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) = 0.802712835936E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-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=4.43D-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=4.94D-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 -0.002111874 0.000005516 -0.000157373 2 6 0.000828877 0.000037322 -0.000134420 3 6 0.000828536 -0.000034279 -0.000134649 4 6 -0.002112483 -0.000012969 -0.000157361 5 1 -0.000224326 -0.000004813 -0.000044171 6 1 -0.000131214 -0.000005944 0.000022245 7 1 -0.000224438 0.000004068 -0.000044190 8 1 -0.000131330 0.000005437 0.000022229 9 1 0.000097668 0.000001609 0.000006189 10 1 0.000097702 -0.000001256 0.000006188 11 6 0.001362959 0.000011160 0.000314104 12 1 0.000164897 -0.000008108 0.000087021 13 6 0.001363088 -0.000006481 0.000314234 14 1 0.000164909 0.000008675 0.000087103 15 1 0.000013515 0.000018428 -0.000093522 16 1 0.000013514 -0.000018362 -0.000093627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112483 RMS 0.000550481 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 = 0.000000065 at pt 34 Maximum DWI gradient std dev = 0.008045583 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.48614 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899608 0.660508 -0.361985 2 6 0 0.656903 1.503027 0.600120 3 6 0 0.662137 -1.500987 0.599826 4 6 0 -1.897393 -0.666781 -0.361862 5 1 0 -2.308512 1.253644 0.466896 6 1 0 -1.487660 1.254470 -1.188819 7 1 0 -2.304316 -1.261122 0.467131 8 1 0 -1.483461 -1.259520 -1.188582 9 1 0 0.699309 -2.596277 0.537515 10 1 0 0.690272 2.598452 0.538034 11 6 0 1.331453 0.726730 -0.252888 12 1 0 1.945389 1.187719 -1.047754 13 6 0 1.333967 -0.722177 -0.253037 14 1 0 1.949482 -1.180869 -1.048012 15 1 0 0.031796 1.103423 1.409460 16 1 0 0.035662 -1.103722 1.409260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858537 0.000000 3 C 3.487073 3.004019 0.000000 4 C 1.327290 3.486819 2.858660 0.000000 5 H 1.098207 2.978863 4.053445 2.131640 0.000000 6 H 1.098247 2.803789 3.925993 2.131418 1.848024 7 H 2.131639 4.053027 2.979092 1.098207 2.514770 8 H 2.131419 3.925847 2.803622 1.098247 3.120466 9 H 4.262642 4.100001 1.097690 3.357781 4.886088 10 H 3.357549 1.097690 4.100001 4.262343 3.287289 11 C 3.233580 1.336143 2.477464 3.518408 3.747675 12 H 3.941095 2.115444 3.404467 4.321642 4.515992 13 C 3.518479 2.477464 1.336143 3.233667 4.205927 14 H 4.321666 3.404467 2.115444 3.941261 5.133450 15 H 2.657915 1.097940 2.799248 3.161167 2.527456 16 H 3.161501 2.799248 1.097941 2.657911 3.455484 6 7 8 9 10 6 H 0.000000 7 H 3.120465 0.000000 8 H 2.513994 1.848024 0.000000 9 H 4.753031 3.287758 3.087201 0.000000 10 H 3.087344 4.885580 4.752921 5.194736 0.000000 11 C 3.016931 4.205806 3.569937 3.473717 2.130731 12 H 3.436594 5.133390 4.214952 4.287705 2.465808 13 C 3.569929 3.747827 3.016932 2.130730 3.473717 14 H 4.214813 4.516293 3.436720 2.465808 4.287705 15 H 3.013737 3.454921 3.824830 3.859228 1.851509 16 H 3.825126 2.527425 3.013434 1.851509 3.859228 11 12 13 14 15 11 C 0.000000 12 H 1.105098 0.000000 13 C 1.448909 2.157108 0.000000 14 H 2.157108 2.368591 1.105098 0.000000 15 H 2.143457 3.115581 2.791480 3.864541 0.000000 16 H 2.791481 3.864541 2.143457 3.115581 2.207149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704289 2.7059412 1.8876220 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0961956162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000375 -0.000001 -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) = 0.799819127132E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=4.42D-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=8.18D-08 Max=4.94D-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 -0.001965016 0.000008086 -0.000111751 2 6 0.000728625 0.000022510 -0.000181038 3 6 0.000728273 -0.000019820 -0.000181250 4 6 -0.001965521 -0.000015011 -0.000111717 5 1 -0.000213297 -0.000005891 -0.000044529 6 1 -0.000118295 -0.000006901 0.000029251 7 1 -0.000213396 0.000005183 -0.000044544 8 1 -0.000118398 0.000006443 0.000029238 9 1 0.000084417 0.000001712 0.000000267 10 1 0.000084450 -0.000001405 0.000000266 11 6 0.001315578 0.000015647 0.000315868 12 1 0.000159142 -0.000008749 0.000091624 13 6 0.001315704 -0.000011149 0.000315988 14 1 0.000159143 0.000009295 0.000091703 15 1 0.000009293 0.000017687 -0.000099638 16 1 0.000009299 -0.000017637 -0.000099737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965521 RMS 0.000515729 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 = 0.009660424 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.73555 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918763 0.660413 -0.362911 2 6 0 0.663877 1.503389 0.598060 3 6 0 0.669108 -1.501323 0.597764 4 6 0 -1.916553 -0.666754 -0.362787 5 1 0 -2.333905 1.253495 0.462916 6 1 0 -1.500101 1.254455 -1.186329 7 1 0 -2.329719 -1.261060 0.463151 8 1 0 -1.495911 -1.259553 -1.186092 9 1 0 0.708939 -2.596609 0.536975 10 1 0 0.699903 2.598818 0.537494 11 6 0 1.344455 0.726782 -0.249724 12 1 0 1.965896 1.187546 -1.038909 13 6 0 1.346970 -0.722185 -0.249872 14 1 0 1.969995 -1.180627 -1.039161 15 1 0 0.029765 1.104047 1.400521 16 1 0 0.033623 -1.104350 1.400314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.881684 0.000000 3 C 3.506149 3.004716 0.000000 4 C 1.327169 3.505905 2.881807 0.000000 5 H 1.098216 3.011214 4.077413 2.131508 0.000000 6 H 1.098263 2.815815 3.934815 2.131360 1.848037 7 H 2.131507 4.077008 3.011447 1.098216 2.514559 8 H 2.131361 3.934683 2.815654 1.098263 3.120396 9 H 4.280514 4.100700 1.097694 3.380402 4.907920 10 H 3.380171 1.097694 4.100700 4.280223 3.319555 11 C 3.265855 1.336054 2.477657 3.548084 3.783598 12 H 3.978118 2.115344 3.404464 4.355340 4.555010 13 C 3.548150 2.477657 1.336054 3.265947 4.237950 14 H 4.355362 3.404464 2.115343 3.978292 5.167663 15 H 2.665195 1.097959 2.800202 3.167514 2.547228 16 H 3.167833 2.800202 1.097960 2.665184 3.470352 6 7 8 9 10 6 H 0.000000 7 H 3.120395 0.000000 8 H 2.514011 1.848037 0.000000 9 H 4.762386 3.320028 3.101297 0.000000 10 H 3.101435 4.907423 4.762287 5.195435 0.000000 11 C 3.040915 4.237837 3.590264 3.473860 2.130652 12 H 3.469776 5.167608 4.241941 4.287561 2.465660 13 C 3.590246 3.783759 3.040928 2.130652 3.473860 14 H 4.241797 4.555322 3.469917 2.465659 4.287561 15 H 3.009137 3.469807 3.821630 3.860290 1.851551 16 H 3.821910 2.547199 3.008830 1.851551 3.860291 11 12 13 14 15 11 C 0.000000 12 H 1.105127 0.000000 13 C 1.448970 2.157017 0.000000 14 H 2.157017 2.368176 1.105127 0.000000 15 H 2.143372 3.115509 2.791765 3.864748 0.000000 16 H 2.791765 3.864748 2.143372 3.115509 2.208401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0765365 2.6614290 1.8641706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8534715864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000394 -0.000001 -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) = 0.797092161574E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=8.16D-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 -0.001836686 0.000011001 -0.000074139 2 6 0.000646242 0.000010601 -0.000219310 3 6 0.000645881 -0.000008197 -0.000219508 4 6 -0.001837094 -0.000017466 -0.000074087 5 1 -0.000203874 -0.000007285 -0.000046373 6 1 -0.000106530 -0.000008194 0.000036645 7 1 -0.000203962 0.000006609 -0.000046384 8 1 -0.000106624 0.000007781 0.000036635 9 1 0.000073791 0.000001851 -0.000004401 10 1 0.000073824 -0.000001581 -0.000004401 11 6 0.001268096 0.000020239 0.000316960 12 1 0.000152903 -0.000009485 0.000095761 13 6 0.001268218 -0.000015920 0.000317072 14 1 0.000152893 0.000010007 0.000095836 15 1 0.000006454 0.000017350 -0.000105106 16 1 0.000006468 -0.000017310 -0.000105200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837094 RMS 0.000485653 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 = 0.011557900 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98497 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937700 0.660326 -0.363522 2 6 0 0.670409 1.503712 0.595551 3 6 0 0.675637 -1.501623 0.595253 4 6 0 -1.935495 -0.666733 -0.363398 5 1 0 -2.359885 1.253356 0.458779 6 1 0 -1.511654 1.254437 -1.183120 7 1 0 -2.355708 -1.261008 0.459014 8 1 0 -1.507472 -1.259580 -1.182882 9 1 0 0.717887 -2.596900 0.535889 10 1 0 0.708853 2.599142 0.536409 11 6 0 1.357714 0.726831 -0.246410 12 1 0 1.987083 1.187393 -1.029444 13 6 0 1.360230 -0.722188 -0.246557 14 1 0 1.991187 -1.180402 -1.029691 15 1 0 0.027048 1.104619 1.390771 16 1 0 0.030899 -1.104928 1.390558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904024 0.000000 3 C 3.524600 3.005340 0.000000 4 C 1.327062 3.524366 2.904146 0.000000 5 H 1.098228 3.043693 4.101576 2.131391 0.000000 6 H 1.098282 2.826165 3.942426 2.131310 1.848061 7 H 2.131390 4.101184 3.043930 1.098228 2.514368 8 H 2.131310 3.942306 2.826007 1.098282 3.120337 9 H 4.297744 4.101321 1.097698 3.402161 4.929817 10 H 3.401930 1.097698 4.101321 4.297461 3.351764 11 C 3.298165 1.335975 2.477828 3.577839 3.820348 12 H 4.015616 2.115253 3.404458 4.389535 4.595138 13 C 3.577900 2.477828 1.335975 3.298261 4.270776 14 H 4.389557 3.404458 2.115253 4.015798 5.202936 15 H 2.671175 1.097981 2.801074 3.172755 2.566746 16 H 3.173059 2.801074 1.097982 2.671158 3.485049 6 7 8 9 10 6 H 0.000000 7 H 3.120336 0.000000 8 H 2.514020 1.848061 0.000000 9 H 4.770602 3.352239 3.113651 0.000000 10 H 3.113786 4.929329 4.770513 5.196050 0.000000 11 C 3.064158 4.270671 3.610000 3.473983 2.130580 12 H 3.502752 5.202885 4.268856 4.287423 2.465523 13 C 3.609974 3.820517 3.064182 2.130580 3.473983 14 H 4.268709 4.595458 3.502906 2.465522 4.287423 15 H 3.002493 3.484522 3.816789 3.861260 1.851591 16 H 3.817053 2.566716 3.002182 1.851591 3.861260 11 12 13 14 15 11 C 0.000000 12 H 1.105154 0.000000 13 C 1.449021 2.156932 0.000000 14 H 2.156932 2.367798 1.105154 0.000000 15 H 2.143305 3.115450 2.792031 3.864945 0.000000 16 H 2.792032 3.864945 2.143305 3.115450 2.209551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0835416 2.6185146 1.8412355 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6185261100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000410 -0.000001 -0.000077 Rot= 1.000000 0.000000 0.000183 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) = 0.794509902348E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-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 -0.001722684 0.000014474 -0.000042438 2 6 0.000577236 0.000000446 -0.000251320 3 6 0.000576864 0.000001719 -0.000251505 4 6 -0.001723001 -0.000020532 -0.000042374 5 1 -0.000195630 -0.000009083 -0.000049743 6 1 -0.000095767 -0.000009905 0.000044750 7 1 -0.000195711 0.000008432 -0.000049752 8 1 -0.000095854 0.000009534 0.000044743 9 1 0.000065048 0.000002025 -0.000008146 10 1 0.000065083 -0.000001786 -0.000008146 11 6 0.001221106 0.000024811 0.000317447 12 1 0.000146340 -0.000010258 0.000099488 13 6 0.001221222 -0.000020667 0.000317549 14 1 0.000146320 0.000010756 0.000099560 15 1 0.000004703 0.000017231 -0.000110012 16 1 0.000004724 -0.000017197 -0.000110101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723001 RMS 0.000459136 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 = 0.000000029 at pt 35 Maximum DWI gradient std dev = 0.013772481 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.23439 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956406 0.660246 -0.363839 2 6 0 0.676534 1.504006 0.592620 3 6 0 0.681759 -1.501894 0.592320 4 6 0 -1.954205 -0.666719 -0.363714 5 1 0 -2.386525 1.253226 0.454394 6 1 0 -1.522188 1.254417 -1.179122 7 1 0 -2.382356 -1.260968 0.454631 8 1 0 -1.518014 -1.259601 -1.178883 9 1 0 0.726232 -2.597159 0.534308 10 1 0 0.717201 2.599431 0.534828 11 6 0 1.371173 0.726876 -0.242956 12 1 0 2.008843 1.187256 -1.019390 13 6 0 1.373690 -0.722187 -0.243103 14 1 0 2.012951 -1.180192 -1.019632 15 1 0 0.023704 1.105149 1.380239 16 1 0 0.027548 -1.105466 1.380020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925597 0.000000 3 C 3.542457 3.005905 0.000000 4 C 1.326967 3.542232 2.925718 0.000000 5 H 1.098241 3.076415 4.126024 2.131288 0.000000 6 H 1.098304 2.834739 3.948752 2.131266 1.848095 7 H 2.131288 4.125643 3.076654 1.098241 2.514197 8 H 2.131266 3.948643 2.834584 1.098304 3.120289 9 H 4.314383 4.101881 1.097702 3.423125 4.951879 10 H 3.422896 1.097702 4.101881 4.314107 3.384059 11 C 3.330441 1.335905 2.477982 3.607607 3.857932 12 H 4.053478 2.115172 3.404451 4.424125 4.636340 13 C 3.607663 2.477982 1.335905 3.330541 4.304413 14 H 4.424147 3.404451 2.115172 4.053666 5.239243 15 H 2.675926 1.098006 2.801879 3.176949 2.586178 16 H 3.177240 2.801879 1.098006 2.675902 3.499708 6 7 8 9 10 6 H 0.000000 7 H 3.120288 0.000000 8 H 2.514021 1.848095 0.000000 9 H 4.777644 3.384535 3.124216 0.000000 10 H 3.124348 4.951400 4.777564 5.196598 0.000000 11 C 3.086462 4.304315 3.628973 3.474090 2.130515 12 H 3.535280 5.239195 4.295493 4.287291 2.465395 13 C 3.628939 3.858107 3.086494 2.130514 3.474090 14 H 4.295343 4.636669 3.535446 2.465395 4.287292 15 H 2.993725 3.499197 3.810254 3.862153 1.851631 16 H 3.810503 2.586148 2.993410 1.851631 3.862153 11 12 13 14 15 11 C 0.000000 12 H 1.105180 0.000000 13 C 1.449065 2.156853 0.000000 14 H 2.156852 2.367452 1.105180 0.000000 15 H 2.143251 3.115403 2.792285 3.865135 0.000000 16 H 2.792285 3.865135 2.143251 3.115403 2.210618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914013 2.5771576 1.8188238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3913350929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000422 -0.000001 -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) = 0.792055243882E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-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=8.13D-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 -0.001619907 0.000018747 -0.000015099 2 6 0.000518373 -0.000008577 -0.000278675 3 6 0.000517990 0.000010539 -0.000278848 4 6 -0.001620139 -0.000024440 -0.000015025 5 1 -0.000188190 -0.000011400 -0.000054788 6 1 -0.000085940 -0.000012147 0.000053926 7 1 -0.000188267 0.000010771 -0.000054794 8 1 -0.000086023 0.000011815 0.000053921 9 1 0.000057688 0.000002228 -0.000011216 10 1 0.000057725 -0.000002015 -0.000011215 11 6 0.001174922 0.000029316 0.000317448 12 1 0.000139561 -0.000011044 0.000102873 13 6 0.001175032 -0.000025341 0.000317539 14 1 0.000139532 0.000011516 0.000102940 15 1 0.000003808 0.000017238 -0.000114451 16 1 0.000003835 -0.000017204 -0.000114534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620139 RMS 0.000435396 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 = 0.016386206 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.48382 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974865 0.660172 -0.363871 2 6 0 0.682279 1.504273 0.589286 3 6 0 0.687501 -1.502140 0.588984 4 6 0 -1.972668 -0.666709 -0.363746 5 1 0 -2.413910 1.253105 0.449662 6 1 0 -1.531561 1.254395 -1.174248 7 1 0 -2.409747 -1.260939 0.449900 8 1 0 -1.527393 -1.259615 -1.174007 9 1 0 0.734030 -2.597392 0.532269 10 1 0 0.725002 2.599691 0.532789 11 6 0 1.384785 0.726918 -0.239374 12 1 0 2.031084 1.187133 -1.008773 13 6 0 1.387302 -0.722182 -0.239520 14 1 0 2.035196 -1.179996 -1.009010 15 1 0 0.019781 1.105640 1.368943 16 1 0 0.023619 -1.105967 1.368719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.946427 0.000000 3 C 3.559736 3.006418 0.000000 4 C 1.326883 3.559519 2.946546 0.000000 5 H 1.098256 3.109496 4.150847 2.131200 0.000000 6 H 1.098331 2.841405 3.953696 2.131228 1.848141 7 H 2.131199 4.150476 3.109737 1.098256 2.514047 8 H 2.131228 3.953598 2.841252 1.098331 3.120253 9 H 4.330462 4.102388 1.097706 3.443340 4.974201 10 H 3.443112 1.097706 4.102388 4.330193 3.416574 11 C 3.362619 1.335842 2.478120 3.637328 3.896374 12 H 4.091603 2.115099 3.404443 4.459015 4.678606 13 C 3.637380 2.478120 1.335842 3.362723 4.338887 14 H 4.459037 3.404443 2.115099 4.091796 5.276575 15 H 2.679496 1.098034 2.802624 3.180139 2.605700 16 H 3.180417 2.802624 1.098034 2.679466 3.514460 6 7 8 9 10 6 H 0.000000 7 H 3.120252 0.000000 8 H 2.514014 1.848141 0.000000 9 H 4.783447 3.417049 3.132899 0.000000 10 H 3.133030 4.973730 4.783376 5.197091 0.000000 11 C 3.107619 4.338796 3.647003 3.474183 2.130453 12 H 3.567120 5.276529 4.321648 4.287165 2.465275 13 C 3.646963 3.896555 3.107659 2.130453 3.474183 14 H 4.321495 4.678941 3.567296 2.465275 4.287165 15 H 2.982719 3.513964 3.801944 3.862981 1.851670 16 H 3.802180 2.605669 2.982399 1.851670 3.862980 11 12 13 14 15 11 C 0.000000 12 H 1.105203 0.000000 13 C 1.449102 2.156778 0.000000 14 H 2.156778 2.367133 1.105204 0.000000 15 H 2.143211 3.115368 2.792526 3.865319 0.000000 16 H 2.792526 3.865319 2.143211 3.115368 2.211610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1000948 2.5373243 1.7969431 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1719608538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000431 -0.000001 -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) = 0.789714403016E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-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=8.12D-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 -0.001526096 0.000024114 0.000009016 2 6 0.000467348 -0.000016812 -0.000302590 3 6 0.000466950 0.000018599 -0.000302754 4 6 -0.001526243 -0.000029476 0.000009096 5 1 -0.000181194 -0.000014388 -0.000061756 6 1 -0.000077078 -0.000015073 0.000064579 7 1 -0.000181272 0.000013778 -0.000061759 8 1 -0.000077161 0.000014777 0.000064576 9 1 0.000051369 0.000002449 -0.000013796 10 1 0.000051407 -0.000002258 -0.000013794 11 6 0.001129702 0.000033740 0.000317087 12 1 0.000132646 -0.000011833 0.000105978 13 6 0.001129807 -0.000029930 0.000317170 14 1 0.000132607 0.000012279 0.000106041 15 1 0.000003588 0.000017320 -0.000118508 16 1 0.000003620 -0.000017285 -0.000118584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526243 RMS 0.000413897 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 = 0.000000025 at pt 39 Maximum DWI gradient std dev = 0.019536441 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.73324 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993059 0.660102 -0.363626 2 6 0 0.687663 1.504517 0.585564 3 6 0 0.692881 -1.502364 0.585260 4 6 0 -1.990864 -0.666704 -0.363500 5 1 0 -2.442136 1.252992 0.444469 6 1 0 -1.539619 1.254371 -1.168386 7 1 0 -2.437978 -1.260922 0.444708 8 1 0 -1.535455 -1.259622 -1.168144 9 1 0 0.741321 -2.597600 0.529798 10 1 0 0.732297 2.599927 0.530319 11 6 0 1.398506 0.726957 -0.235671 12 1 0 2.053723 1.187024 -0.997612 13 6 0 1.401023 -0.722175 -0.235816 14 1 0 2.057838 -1.179811 -0.997845 15 1 0 0.015322 1.106095 1.356901 16 1 0 0.019154 -1.106433 1.356671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966525 0.000000 3 C 3.576440 3.006885 0.000000 4 C 1.326809 3.576231 2.966641 0.000000 5 H 1.098274 3.143058 4.176139 2.131125 0.000000 6 H 1.098363 2.845997 3.957135 2.131195 1.848199 7 H 2.131125 4.175779 3.143299 1.098274 2.513918 8 H 2.131196 3.957046 2.845845 1.098363 3.120228 9 H 4.345995 4.102847 1.097709 3.462828 4.996873 10 H 3.462603 1.097709 4.102847 4.345733 3.449438 11 C 3.394637 1.335786 2.478246 3.666942 3.935713 12 H 4.129895 2.115034 3.404435 4.494117 4.721938 13 C 3.666991 2.478246 1.335786 3.394743 4.374236 14 H 4.494139 3.404435 2.115034 4.130092 5.314938 15 H 2.681924 1.098064 2.803315 3.182354 2.625492 16 H 3.182620 2.803315 1.098064 2.681887 3.529440 6 7 8 9 10 6 H 0.000000 7 H 3.120227 0.000000 8 H 2.513997 1.848199 0.000000 9 H 4.787922 3.449912 3.139570 0.000000 10 H 3.139700 4.996411 4.787859 5.197534 0.000000 11 C 3.127412 4.374150 3.663896 3.474265 2.130397 12 H 3.598028 5.314895 4.347110 4.287045 2.465164 13 C 3.663850 3.935897 3.127458 2.130397 3.474265 14 H 4.346956 4.722277 3.598212 2.465164 4.287045 15 H 2.969326 3.528958 3.791752 3.863746 1.851708 16 H 3.791975 2.625460 2.969001 1.851708 3.863746 11 12 13 14 15 11 C 0.000000 12 H 1.105226 0.000000 13 C 1.449134 2.156709 0.000000 14 H 2.156708 2.366839 1.105226 0.000000 15 H 2.143182 3.115342 2.792756 3.865497 0.000000 16 H 2.792756 3.865497 2.143182 3.115343 2.212532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096172 2.4989903 1.7756034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9605587842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000438 -0.000001 -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) = 0.787475765654E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=2.73D-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=8.11D-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 -0.001439624 0.000030930 0.000030722 2 6 0.000422529 -0.000024448 -0.000323960 3 6 0.000422117 0.000026084 -0.000324114 4 6 -0.001439689 -0.000035990 0.000030804 5 1 -0.000174268 -0.000018240 -0.000070994 6 1 -0.000069327 -0.000018878 0.000077174 7 1 -0.000174350 0.000017648 -0.000070996 8 1 -0.000069413 0.000018616 0.000077171 9 1 0.000045851 0.000002679 -0.000016019 10 1 0.000045892 -0.000002508 -0.000016017 11 6 0.001085539 0.000038081 0.000316469 12 1 0.000125649 -0.000012617 0.000108845 13 6 0.001085639 -0.000034431 0.000316543 14 1 0.000125601 0.000013036 0.000108902 15 1 0.000003908 0.000017449 -0.000122230 16 1 0.000003946 -0.000017411 -0.000122300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439689 RMS 0.000394281 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 = 0.023423774 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.98267 # 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 -2.010963 0.660038 -0.363107 2 6 0 0.692699 1.504739 0.581462 3 6 0 0.697914 -1.502566 0.581156 4 6 0 -2.008770 -0.666703 -0.362980 5 1 0 -2.471305 1.252888 0.438683 6 1 0 -1.546194 1.254344 -1.161403 7 1 0 -2.467150 -1.260917 0.438923 8 1 0 -1.542034 -1.259622 -1.161160 9 1 0 0.748133 -2.597787 0.526913 10 1 0 0.739113 2.600139 0.527435 11 6 0 1.412295 0.726995 -0.231855 12 1 0 2.076682 1.186927 -0.985926 13 6 0 1.414811 -0.722166 -0.231999 14 1 0 2.080799 -1.179637 -0.986155 15 1 0 0.010367 1.106516 1.344125 16 1 0 0.014194 -1.106866 1.343890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.985887 0.000000 3 C 3.592563 3.007310 0.000000 4 C 1.326743 3.592362 2.986000 0.000000 5 H 1.098295 3.177222 4.201997 2.131063 0.000000 6 H 1.098402 2.848318 3.958925 2.131168 1.848271 7 H 2.131063 4.201645 3.177461 1.098295 2.513808 8 H 2.131168 3.958845 2.848167 1.098402 3.120216 9 H 4.360983 4.103264 1.097713 3.481596 5.019987 10 H 3.481375 1.097713 4.103264 4.360728 3.482778 11 C 3.426428 1.335735 2.478361 3.696386 3.975995 12 H 4.168256 2.114975 3.404427 4.529340 4.766346 13 C 3.696432 2.478361 1.335735 3.426535 4.410505 14 H 4.529361 3.404427 2.114975 4.168456 5.354343 15 H 2.683237 1.098096 2.803953 3.183618 2.645741 16 H 3.183874 2.803953 1.098096 2.683194 3.544791 6 7 8 9 10 6 H 0.000000 7 H 3.120215 0.000000 8 H 2.513969 1.848272 0.000000 9 H 4.790956 3.483247 3.144065 0.000000 10 H 3.144195 5.019533 4.790901 5.197934 0.000000 11 C 3.145602 4.410423 3.679445 3.474337 2.130344 12 H 3.627750 5.354302 4.371660 4.286932 2.465060 13 C 3.679393 3.976181 3.145653 2.130344 3.474337 14 H 4.371505 4.766686 3.627939 2.465060 4.286932 15 H 2.953372 3.544323 3.779551 3.864453 1.851746 16 H 3.779764 2.645707 2.953041 1.851746 3.864453 11 12 13 14 15 11 C 0.000000 12 H 1.105247 0.000000 13 C 1.449163 2.156644 0.000000 14 H 2.156644 2.366568 1.105247 0.000000 15 H 2.143164 3.115327 2.792975 3.865668 0.000000 16 H 2.792975 3.865668 2.143164 3.115327 2.213385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1199741 2.4621415 1.7548176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7573740257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000442 -0.000001 -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) = 0.785329051680E-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=1.56D-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=1.96D-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 -0.001359366 0.000039632 0.000050583 2 6 0.000382802 -0.000031589 -0.000343388 3 6 0.000382377 0.000033090 -0.000343532 4 6 -0.001359350 -0.000044411 0.000050664 5 1 -0.000166980 -0.000023197 -0.000082949 6 1 -0.000062955 -0.000023807 0.000092233 7 1 -0.000167070 0.000022623 -0.000082949 8 1 -0.000063050 0.000023575 0.000092231 9 1 0.000040972 0.000002911 -0.000017986 10 1 0.000041014 -0.000002757 -0.000017983 11 6 0.001042483 0.000042324 0.000315653 12 1 0.000118616 -0.000013388 0.000111483 13 6 0.001042575 -0.000038828 0.000315716 14 1 0.000118561 0.000013779 0.000111533 15 1 0.000004664 0.000017598 -0.000125623 16 1 0.000004706 -0.000017554 -0.000125684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359366 RMS 0.000376325 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 = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028317060 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.23209 # 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 -2.028549 0.659979 -0.362314 2 6 0 0.697398 1.504941 0.576990 3 6 0 0.702609 -1.502750 0.576682 4 6 0 -2.026356 -0.666705 -0.362187 5 1 0 -2.501521 1.252792 0.432152 6 1 0 -1.551111 1.254314 -1.153141 7 1 0 -2.497368 -1.260925 0.432394 8 1 0 -1.546953 -1.259612 -1.152897 9 1 0 0.754485 -2.597955 0.523629 10 1 0 0.745469 2.600330 0.524152 11 6 0 1.426108 0.727031 -0.227936 12 1 0 2.099878 1.186841 -0.973739 13 6 0 1.428624 -0.722155 -0.228079 14 1 0 2.103996 -1.179475 -0.973965 15 1 0 0.004959 1.106902 1.330637 16 1 0 0.008780 -1.107267 1.330397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004503 0.000000 3 C 3.608092 3.007695 0.000000 4 C 1.326686 3.607899 3.004613 0.000000 5 H 1.098320 3.212108 4.228516 2.131015 0.000000 6 H 1.098448 2.848150 3.958907 2.131146 1.848361 7 H 2.131014 4.228173 3.212344 1.098320 2.513720 8 H 2.131146 3.958835 2.847998 1.098449 3.120217 9 H 4.375420 4.103640 1.097716 3.499639 5.043629 10 H 3.499423 1.097716 4.103640 4.375172 3.516712 11 C 3.457920 1.335690 2.478464 3.725592 4.017264 12 H 4.206582 2.114923 3.404419 4.564586 4.811835 13 C 3.725635 2.478464 1.335690 3.458027 4.447736 14 H 4.564607 3.404419 2.114923 4.206783 5.394801 15 H 2.683464 1.098130 2.804540 3.183956 2.666645 16 H 3.184201 2.804540 1.098131 2.683415 3.560664 6 7 8 9 10 6 H 0.000000 7 H 3.120217 0.000000 8 H 2.513930 1.848361 0.000000 9 H 4.792422 3.517176 3.146191 0.000000 10 H 3.146323 5.043184 4.792374 5.198293 0.000000 11 C 3.161940 4.447659 3.693427 3.474400 2.130294 12 H 3.656017 5.394761 4.395067 4.286825 2.464965 13 C 3.693371 4.017451 3.161995 2.130294 3.474400 14 H 4.394911 4.812176 3.656210 2.464965 4.286825 15 H 2.934661 3.560209 3.765204 3.865103 1.851783 16 H 3.765407 2.666609 2.934326 1.851783 3.865102 11 12 13 14 15 11 C 0.000000 12 H 1.105267 0.000000 13 C 1.449188 2.156584 0.000000 14 H 2.156584 2.366319 1.105267 0.000000 15 H 2.143156 3.115321 2.793182 3.865833 0.000000 16 H 2.793182 3.865833 2.143156 3.115322 2.214172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1311756 2.4267727 1.7346018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5627292377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000445 -0.000001 -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) = 0.783264761805E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.76D-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 -0.001284588 0.000050724 0.000068944 2 6 0.000347459 -0.000038252 -0.000361211 3 6 0.000347024 0.000039634 -0.000361341 4 6 -0.001284488 -0.000055242 0.000069021 5 1 -0.000158808 -0.000029542 -0.000098141 6 1 -0.000058391 -0.000030152 0.000110316 7 1 -0.000158913 0.000028987 -0.000098140 8 1 -0.000058500 0.000029944 0.000110314 9 1 0.000036618 0.000003134 -0.000019762 10 1 0.000036663 -0.000002995 -0.000019758 11 6 0.001000563 0.000046428 0.000314627 12 1 0.000111599 -0.000014126 0.000113854 13 6 0.001000647 -0.000043082 0.000314678 14 1 0.000111537 0.000014490 0.000113898 15 1 0.000005766 0.000017734 -0.000128623 16 1 0.000005811 -0.000017684 -0.000128676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284588 RMS 0.000359914 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 = 0.034546116 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48151 # 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 -2.045783 0.659923 -0.361251 2 6 0 0.701768 1.505123 0.572159 3 6 0 0.706975 -1.502915 0.571850 4 6 0 -2.043592 -0.666710 -0.361122 5 1 0 -2.532879 1.252704 0.424702 6 1 0 -1.554197 1.254281 -1.143425 7 1 0 -2.528728 -1.260945 0.424945 8 1 0 -1.550042 -1.259592 -1.143179 9 1 0 0.760391 -2.598104 0.519957 10 1 0 0.751380 2.600502 0.520480 11 6 0 1.439900 0.727066 -0.223923 12 1 0 2.123221 1.186766 -0.961082 13 6 0 1.442415 -0.722143 -0.224066 14 1 0 2.127339 -1.179323 -0.961305 15 1 0 -0.000852 1.107255 1.316469 16 1 0 0.002965 -1.107635 1.316225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022359 0.000000 3 C 3.623013 3.008042 0.000000 4 C 1.326635 3.622827 3.022465 0.000000 5 H 1.098350 3.247830 4.255790 2.130980 0.000000 6 H 1.098505 2.845264 3.956917 2.131129 1.848470 7 H 2.130979 4.255456 3.248062 1.098350 2.513653 8 H 2.131129 3.956853 2.845111 1.098506 3.120233 9 H 4.389292 4.103978 1.097719 3.516945 5.067882 10 H 3.516734 1.097719 4.103978 4.389051 3.551351 11 C 3.489034 1.335649 2.478557 3.754484 4.059555 12 H 4.244756 2.114878 3.404411 4.599745 4.858396 13 C 3.754525 2.478557 1.335649 3.489141 4.485966 14 H 4.599765 3.404411 2.114878 4.244957 5.436304 15 H 2.682647 1.098167 2.805078 3.183403 2.688414 16 H 3.183639 2.805078 1.098167 2.682593 3.577223 6 7 8 9 10 6 H 0.000000 7 H 3.120233 0.000000 8 H 2.513876 1.848470 0.000000 9 H 4.792184 3.551807 3.145749 0.000000 10 H 3.145883 5.067446 4.792143 5.198614 0.000000 11 C 3.176170 4.485892 3.705616 3.474456 2.130248 12 H 3.682555 5.436266 4.417090 4.286726 2.464878 13 C 3.705558 4.059742 3.176227 2.130248 3.474456 14 H 4.416934 4.858736 3.682750 2.464878 4.286726 15 H 2.913001 3.576779 3.748576 3.865697 1.851820 16 H 3.748770 2.688375 2.912661 1.851820 3.865697 11 12 13 14 15 11 C 0.000000 12 H 1.105285 0.000000 13 C 1.449211 2.156530 0.000000 14 H 2.156530 2.366092 1.105285 0.000000 15 H 2.143156 3.115324 2.793379 3.865991 0.000000 16 H 2.793379 3.865991 2.143156 3.115324 2.214893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1432299 2.3928837 1.7149748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3769878244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000445 -0.000001 -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) = 0.781273781393E-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=1.88D-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=5.83D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-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 -0.001214882 0.000064755 0.000085945 2 6 0.000316134 -0.000044386 -0.000377476 3 6 0.000315692 0.000045662 -0.000377590 4 6 -0.001214695 -0.000069030 0.000086014 5 1 -0.000149121 -0.000037586 -0.000117103 6 1 -0.000056226 -0.000038228 0.000131959 7 1 -0.000149248 0.000037054 -0.000117103 8 1 -0.000056357 0.000038038 0.000131955 9 1 0.000032723 0.000003337 -0.000021391 10 1 0.000032770 -0.000003213 -0.000021386 11 6 0.000959788 0.000050300 0.000313299 12 1 0.000104658 -0.000014804 0.000115864 13 6 0.000959865 -0.000047098 0.000313338 14 1 0.000104590 0.000015140 0.000115899 15 1 0.000007131 0.000017815 -0.000131092 16 1 0.000007179 -0.000017756 -0.000131133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214882 RMS 0.000345015 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 = 0.042470024 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73092 # 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 -2.062635 0.659871 -0.359922 2 6 0 0.705823 1.505286 0.566988 3 6 0 0.711027 -1.503062 0.566677 4 6 0 -2.060444 -0.666718 -0.359793 5 1 0 -2.565460 1.252626 0.416133 6 1 0 -1.555302 1.254242 -1.132063 7 1 0 -2.561309 -1.260979 0.416378 8 1 0 -1.551147 -1.259560 -1.131816 9 1 0 0.765864 -2.598237 0.515911 10 1 0 0.756858 2.600655 0.516435 11 6 0 1.453621 0.727099 -0.219832 12 1 0 2.146604 1.186701 -0.948002 13 6 0 1.456135 -0.722130 -0.219975 14 1 0 2.150722 -1.179182 -0.948222 15 1 0 -0.006996 1.107574 1.301677 16 1 0 -0.003182 -1.107970 1.301430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039449 0.000000 3 C 3.637316 3.008353 0.000000 4 C 1.326591 3.637136 3.039551 0.000000 5 H 1.098386 3.284492 4.283905 2.130958 0.000000 6 H 1.098575 2.839451 3.952808 2.131116 1.848604 7 H 2.130958 4.283580 3.284719 1.098386 2.513608 8 H 2.131117 3.952749 2.839296 1.098575 3.120266 9 H 4.402585 4.104280 1.097722 3.533502 5.092820 10 H 3.533297 1.097722 4.104280 4.402351 3.586787 11 C 3.519687 1.335613 2.478641 3.782984 4.102882 12 H 4.282649 2.114838 3.404403 4.634696 4.905992 13 C 3.783022 2.478641 1.335613 3.519793 4.525209 14 H 4.634715 3.404403 2.114838 4.282848 5.478825 15 H 2.680858 1.098204 2.805566 3.182018 2.711267 16 H 3.182247 2.805566 1.098205 2.680800 3.594639 6 7 8 9 10 6 H 0.000000 7 H 3.120265 0.000000 8 H 2.513806 1.848604 0.000000 9 H 4.790117 3.587234 3.142546 0.000000 10 H 3.142683 5.092393 4.790082 5.198900 0.000000 11 C 3.188049 4.525139 3.715798 3.474506 2.130206 12 H 3.707094 5.478788 4.437493 4.286635 2.464799 13 C 3.715737 4.103067 3.188107 2.130206 3.474506 14 H 4.437337 4.906329 3.707290 2.464799 4.286635 15 H 2.888227 3.594206 3.729560 3.866235 1.851855 16 H 3.729746 2.711226 2.887882 1.851856 3.866235 11 12 13 14 15 11 C 0.000000 12 H 1.105301 0.000000 13 C 1.449232 2.156481 0.000000 14 H 2.156481 2.365886 1.105302 0.000000 15 H 2.143163 3.115334 2.793562 3.866140 0.000000 16 H 2.793562 3.866140 2.143163 3.115334 2.215547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1561351 2.3604716 1.6959548 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2004938874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000444 -0.000001 -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) = 0.779347234597E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=2.79D-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=5.83D-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 -0.001150125 0.000082248 0.000101518 2 6 0.000288765 -0.000049855 -0.000391916 3 6 0.000288321 0.000051036 -0.000392011 4 6 -0.001149852 -0.000086297 0.000101574 5 1 -0.000137170 -0.000047631 -0.000140277 6 1 -0.000057219 -0.000048336 0.000157553 7 1 -0.000137328 0.000047129 -0.000140278 8 1 -0.000057380 0.000048154 0.000157546 9 1 0.000029254 0.000003507 -0.000022888 10 1 0.000029302 -0.000003395 -0.000022882 11 6 0.000920150 0.000053793 0.000311466 12 1 0.000097872 -0.000015376 0.000117346 13 6 0.000920219 -0.000050730 0.000311489 14 1 0.000097800 0.000015684 0.000117370 15 1 0.000008671 0.000017780 -0.000132792 16 1 0.000008720 -0.000017711 -0.000132819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150125 RMS 0.000331664 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 = 0.000000095 at pt 41 Maximum DWI gradient std dev = 0.052404762 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98033 # 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 -2.079077 0.659823 -0.358339 2 6 0 0.709586 1.505431 0.561506 3 6 0 0.714786 -1.503192 0.561195 4 6 0 -2.076886 -0.666727 -0.358210 5 1 0 -2.599308 1.252556 0.406234 6 1 0 -1.554319 1.254197 -1.118865 7 1 0 -2.595157 -1.261026 0.406479 8 1 0 -1.550165 -1.259513 -1.118618 9 1 0 0.770921 -2.598353 0.511512 10 1 0 0.761922 2.600791 0.512038 11 6 0 1.467216 0.727132 -0.215681 12 1 0 2.169906 1.186647 -0.934567 13 6 0 1.469729 -0.722117 -0.215823 14 1 0 2.174022 -1.179051 -0.934786 15 1 0 -0.013378 1.107859 1.286349 16 1 0 -0.009567 -1.108271 1.286100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055782 0.000000 3 C 3.651006 3.008627 0.000000 4 C 1.326552 3.650832 3.055881 0.000000 5 H 1.098429 3.322173 4.312931 2.130950 0.000000 6 H 1.098658 2.830553 3.946471 2.131108 1.848764 7 H 2.130950 4.312615 3.322394 1.098429 2.513586 8 H 2.131108 3.946417 2.830397 1.098658 3.120315 9 H 4.415296 4.104547 1.097724 3.549309 5.118499 10 H 3.549110 1.097724 4.104547 4.415069 3.623092 11 C 3.549800 1.335580 2.478716 3.811013 4.147224 12 H 4.320120 2.114804 3.404396 4.669307 4.954543 13 C 3.811049 2.478716 1.335580 3.549904 4.565452 14 H 4.669325 3.404395 2.114804 4.320316 5.522293 15 H 2.678217 1.098243 2.806003 3.179904 2.735429 16 H 3.180127 2.806003 1.098243 2.678156 3.613091 6 7 8 9 10 6 H 0.000000 7 H 3.120315 0.000000 8 H 2.513714 1.848764 0.000000 9 H 4.786127 3.623528 3.136439 0.000000 10 H 3.136579 5.118081 4.786097 5.199152 0.000000 11 C 3.197377 4.565384 3.723794 3.474549 2.130167 12 H 3.729395 5.522258 4.456063 4.286552 2.464729 13 C 3.723731 4.147407 3.197435 2.130167 3.474549 14 H 4.455907 4.954874 3.729589 2.464729 4.286552 15 H 2.860239 3.612668 3.708103 3.866718 1.851889 16 H 3.708284 2.735387 2.859892 1.851889 3.866718 11 12 13 14 15 11 C 0.000000 12 H 1.105316 0.000000 13 C 1.449252 2.156437 0.000000 14 H 2.156437 2.365701 1.105316 0.000000 15 H 2.143177 3.115350 2.793732 3.866279 0.000000 16 H 2.793732 3.866279 2.143177 3.115350 2.216133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1698693 2.3295197 1.6775557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0334749199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000440 -0.000001 -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) = 0.777476579172E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=4.42D-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 -0.001090466 0.000103557 0.000115363 2 6 0.000265588 -0.000054443 -0.000403892 3 6 0.000265151 0.000055541 -0.000403960 4 6 -0.001090099 -0.000107400 0.000115404 5 1 -0.000122147 -0.000059883 -0.000167818 6 1 -0.000062236 -0.000060674 0.000187143 7 1 -0.000122343 0.000059423 -0.000167823 8 1 -0.000062436 0.000060486 0.000187130 9 1 0.000026207 0.000003628 -0.000024243 10 1 0.000026255 -0.000003527 -0.000024236 11 6 0.000881615 0.000056692 0.000308795 12 1 0.000091338 -0.000015779 0.000118055 13 6 0.000881674 -0.000053759 0.000308799 14 1 0.000091264 0.000016060 0.000118066 15 1 0.000010294 0.000017556 -0.000133386 16 1 0.000010342 -0.000017477 -0.000133397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090466 RMS 0.000319943 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 = 0.000000124 at pt 43 Maximum DWI gradient std dev = 0.064523097 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22974 # 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 -2.095095 0.659778 -0.356528 2 6 0 0.713093 1.505558 0.555760 3 6 0 0.718290 -1.503305 0.555447 4 6 0 -2.092904 -0.666739 -0.356398 5 1 0 -2.634419 1.252497 0.394781 6 1 0 -1.551228 1.254143 -1.103659 7 1 0 -2.630267 -1.261089 0.395027 8 1 0 -1.547073 -1.259450 -1.103412 9 1 0 0.775591 -2.598454 0.506792 10 1 0 0.766598 2.600910 0.507319 11 6 0 1.480634 0.727164 -0.211493 12 1 0 2.192988 1.186602 -0.920874 13 6 0 1.483145 -0.722104 -0.211636 14 1 0 2.197100 -1.178931 -0.921093 15 1 0 -0.019870 1.108109 1.270616 16 1 0 -0.016061 -1.108537 1.270367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.071406 0.000000 3 C 3.664118 3.008868 0.000000 4 C 1.326518 3.663949 3.071500 0.000000 5 H 1.098477 3.360921 4.342915 2.130956 0.000000 6 H 1.098757 2.818515 3.937875 2.131102 1.848954 7 H 2.130956 4.342607 3.361136 1.098477 2.513589 8 H 2.131102 3.937825 2.818359 1.098757 3.120381 9 H 4.427441 4.104781 1.097727 3.564391 5.144953 10 H 3.564199 1.097727 4.104781 4.427221 3.660301 11 C 3.579304 1.335550 2.478781 3.838507 4.192518 12 H 4.357027 2.114774 3.404387 4.703442 5.003913 13 C 3.838540 2.478781 1.335550 3.579405 4.606639 14 H 4.703459 3.404387 2.114774 4.357218 5.566592 15 H 2.674913 1.098281 2.806390 3.177220 2.761123 16 H 3.177438 2.806390 1.098282 2.674851 3.632758 6 7 8 9 10 6 H 0.000000 7 H 3.120381 0.000000 8 H 2.513596 1.848954 0.000000 9 H 4.780182 3.660725 3.127372 0.000000 10 H 3.127515 5.144545 4.780157 5.199372 0.000000 11 C 3.204037 4.606574 3.729499 3.474587 2.130132 12 H 3.749283 5.566559 4.472644 4.286478 2.464668 13 C 3.729433 4.192696 3.204095 2.130132 3.474587 14 H 4.472487 5.004238 3.749474 2.464668 4.286478 15 H 2.829057 3.632345 3.684249 3.867143 1.851921 16 H 3.684426 2.761082 2.828710 1.851921 3.867143 11 12 13 14 15 11 C 0.000000 12 H 1.105329 0.000000 13 C 1.449270 2.156398 0.000000 14 H 2.156398 2.365536 1.105329 0.000000 15 H 2.143194 3.115370 2.793887 3.866406 0.000000 16 H 2.793887 3.866406 2.143194 3.115370 2.216649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1843791 2.2999819 1.6597789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8759033911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000435 -0.000001 -0.000092 Rot= 1.000000 -0.000001 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) = 0.775654009938E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.001036303 0.000128671 0.000126936 2 6 0.000247109 -0.000057869 -0.000412352 3 6 0.000246686 0.000058897 -0.000412389 4 6 -0.001035848 -0.000132317 0.000126958 5 1 -0.000103281 -0.000074357 -0.000199343 6 1 -0.000072133 -0.000075219 0.000220154 7 1 -0.000103525 0.000073944 -0.000199352 8 1 -0.000072380 0.000075009 0.000220133 9 1 0.000023612 0.000003680 -0.000025412 10 1 0.000023661 -0.000003588 -0.000025405 11 6 0.000844117 0.000058724 0.000304822 12 1 0.000085168 -0.000015942 0.000117677 13 6 0.000844165 -0.000055916 0.000304805 14 1 0.000085093 0.000016196 0.000117672 15 1 0.000011906 0.000017058 -0.000132456 16 1 0.000011951 -0.000016969 -0.000132448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036303 RMS 0.000309946 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 = 0.000000169 at pt 15 Maximum DWI gradient std dev = 0.079316756 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47915 # 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 -2.110703 0.659735 -0.354525 2 6 0 0.716404 1.505668 0.549814 3 6 0 0.721597 -1.503401 0.549501 4 6 0 -2.108512 -0.666751 -0.354396 5 1 0 -2.670723 1.252448 0.381572 6 1 0 -1.546128 1.254077 -1.086324 7 1 0 -2.666571 -1.261167 0.381816 8 1 0 -1.541973 -1.259366 -1.086078 9 1 0 0.779920 -2.598540 0.501797 10 1 0 0.770934 2.601013 0.502325 11 6 0 1.493823 0.727195 -0.207298 12 1 0 2.215698 1.186566 -0.907047 13 6 0 1.496332 -0.722091 -0.207441 14 1 0 2.219805 -1.178822 -0.907267 15 1 0 -0.026303 1.108322 1.254659 16 1 0 -0.022493 -1.108767 1.254412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086416 0.000000 3 C 3.676730 3.009073 0.000000 4 C 1.326488 3.676567 3.086507 0.000000 5 H 1.098530 3.400743 4.373870 2.130975 0.000000 6 H 1.098871 2.803443 3.927108 2.131097 1.849171 7 H 2.130975 4.373570 3.400952 1.098530 2.513619 8 H 2.131097 3.927063 2.803288 1.098871 3.120462 9 H 4.439071 4.104981 1.097729 3.578814 5.172185 10 H 3.578629 1.097729 4.104981 4.438858 3.698407 11 C 3.608163 1.335522 2.478838 3.865429 4.238644 12 H 4.393243 2.114747 3.404378 4.736982 5.053909 13 C 3.865460 2.478838 1.335522 3.608262 4.648665 14 H 4.736995 3.404378 2.114747 4.393428 5.611546 15 H 2.671222 1.098319 2.806724 3.174198 2.788550 16 H 3.174413 2.806724 1.098319 2.671163 3.653808 6 7 8 9 10 6 H 0.000000 7 H 3.120461 0.000000 8 H 2.513446 1.849172 0.000000 9 H 4.772345 3.698818 3.115432 0.000000 10 H 3.115576 5.171789 4.772325 5.199561 0.000000 11 C 3.208051 4.648604 3.732927 3.474621 2.130100 12 H 3.766700 5.611517 4.487174 4.286413 2.464616 13 C 3.732859 4.238819 3.208109 2.130100 3.474621 14 H 4.487016 5.054225 3.766887 2.464616 4.286412 15 H 2.794872 3.653402 3.658176 3.867509 1.851950 16 H 3.658351 2.788511 2.794529 1.851950 3.867509 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449289 2.156365 0.000000 14 H 2.156365 2.365392 1.105339 0.000000 15 H 2.143213 3.115392 2.794024 3.866518 0.000000 16 H 2.794024 3.866518 2.143213 3.115392 2.217093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1995694 2.2717629 1.6426050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7273209573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000428 -0.000001 -0.000091 Rot= 1.000000 -0.000001 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) = 0.773873212969E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=5.84D-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 -0.000988269 0.000156922 0.000135441 2 6 0.000234065 -0.000059836 -0.000415843 3 6 0.000233670 0.000060810 -0.000415836 4 6 -0.000987727 -0.000160398 0.000135438 5 1 -0.000080077 -0.000090704 -0.000233596 6 1 -0.000087504 -0.000091553 0.000255067 7 1 -0.000080375 0.000090360 -0.000233615 8 1 -0.000087803 0.000091299 0.000255034 9 1 0.000021529 0.000003648 -0.000026314 10 1 0.000021577 -0.000003565 -0.000026306 11 6 0.000807552 0.000059598 0.000298968 12 1 0.000079463 -0.000015790 0.000115866 13 6 0.000807583 -0.000056910 0.000298923 14 1 0.000079391 0.000016019 0.000115842 15 1 0.000013442 0.000016214 -0.000129550 16 1 0.000013483 -0.000016115 -0.000129519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988269 RMS 0.000301698 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 = 0.097381548 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72856 # 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 -2.125951 0.659695 -0.352387 2 6 0 0.719603 1.505761 0.543756 3 6 0 0.724794 -1.503479 0.543444 4 6 0 -2.123760 -0.666764 -0.352259 5 1 0 -2.708071 1.252410 0.366443 6 1 0 -1.539281 1.253996 -1.066824 7 1 0 -2.703917 -1.261261 0.366685 8 1 0 -1.535127 -1.259262 -1.066581 9 1 0 0.783980 -2.598611 0.496592 10 1 0 0.775001 2.601100 0.497121 11 6 0 1.506750 0.727226 -0.203127 12 1 0 2.237888 1.186541 -0.893240 13 6 0 1.509256 -0.722079 -0.203271 14 1 0 2.241988 -1.178725 -0.893464 15 1 0 -0.032468 1.108499 1.238705 16 1 0 -0.028656 -1.108958 1.238461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100981 0.000000 3 C 3.688982 3.009245 0.000000 4 C 1.326461 3.688823 3.101070 0.000000 5 H 1.098586 3.441595 4.405771 2.131005 0.000000 6 H 1.098998 2.785662 3.914418 2.131089 1.849412 7 H 2.131004 4.405480 3.441798 1.098586 2.513674 8 H 2.131089 3.914376 2.785510 1.098998 3.120552 9 H 4.450284 4.105148 1.097730 3.592705 5.200165 10 H 3.592526 1.097730 4.105148 4.450078 3.737356 11 C 3.636393 1.335496 2.478885 3.891792 4.285433 12 H 4.428677 2.114722 3.404368 4.769839 5.104277 13 C 3.891820 2.478885 1.335496 3.636489 4.691377 14 H 4.769847 3.404368 2.114722 4.428855 5.656930 15 H 2.667522 1.098354 2.807002 3.171155 2.817872 16 H 3.171369 2.807002 1.098354 2.667468 3.676376 6 7 8 9 10 6 H 0.000000 7 H 3.120552 0.000000 8 H 2.513261 1.849413 0.000000 9 H 4.762814 3.737755 3.100907 0.000000 10 H 3.101051 5.199781 4.762798 5.199719 0.000000 11 C 3.209636 4.691320 3.734260 3.474651 2.130072 12 H 3.781757 5.656906 4.499737 4.286357 2.464573 13 C 3.734190 4.285603 3.209694 2.130072 3.474651 14 H 4.499576 5.104583 3.781937 2.464573 4.286357 15 H 2.758100 3.675979 3.630236 3.867814 1.851975 16 H 3.630411 2.817839 2.757764 1.851975 3.867814 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 C 1.449307 2.156338 0.000000 14 H 2.156337 2.365270 1.105346 0.000000 15 H 2.143231 3.115412 2.794140 3.866612 0.000000 16 H 2.794140 3.866612 2.143231 3.115412 2.217460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2152945 2.2446990 1.6259825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5866509648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000421 -0.000001 -0.000089 Rot= 1.000000 -0.000001 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) = 0.772130415572E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-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 -0.000947134 0.000186768 0.000139871 2 6 0.000227323 -0.000060095 -0.000412595 3 6 0.000226960 0.000061028 -0.000412543 4 6 -0.000946510 -0.000190095 0.000139841 5 1 -0.000052605 -0.000108080 -0.000268225 6 1 -0.000108347 -0.000108729 0.000289218 7 1 -0.000052961 0.000107823 -0.000268259 8 1 -0.000108701 0.000108409 0.000289166 9 1 0.000020037 0.000003524 -0.000026824 10 1 0.000020083 -0.000003447 -0.000026816 11 6 0.000771767 0.000059057 0.000290597 12 1 0.000074290 -0.000015266 0.000112295 13 6 0.000771784 -0.000056479 0.000290526 14 1 0.000074223 0.000015471 0.000112249 15 1 0.000014879 0.000014975 -0.000124279 16 1 0.000014912 -0.000014866 -0.000124222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947134 RMS 0.000295055 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 = 0.000000272 at pt 47 Maximum DWI gradient std dev = 0.118606003 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.97798 # 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 -2.140940 0.659656 -0.350189 2 6 0 0.722806 1.505836 0.537695 3 6 0 0.727995 -1.503541 0.537384 4 6 0 -2.138748 -0.666778 -0.350062 5 1 0 -2.746231 1.252381 0.349315 6 1 0 -1.531137 1.253900 -1.045249 7 1 0 -2.742077 -1.261368 0.349555 8 1 0 -1.526984 -1.259136 -1.045010 9 1 0 0.787874 -2.598667 0.491263 10 1 0 0.778902 2.601172 0.491793 11 6 0 1.519397 0.727256 -0.199015 12 1 0 2.259420 1.186525 -0.879629 13 6 0 1.521900 -0.722067 -0.199160 14 1 0 2.263512 -1.178640 -0.879859 15 1 0 -0.038122 1.108635 1.223020 16 1 0 -0.034306 -1.109108 1.222783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.115349 0.000000 3 C 3.701080 3.009381 0.000000 4 C 1.326436 3.700926 3.115437 0.000000 5 H 1.098639 3.483381 4.438550 2.131041 0.000000 6 H 1.099133 2.765763 3.900242 2.131075 1.849666 7 H 2.131041 4.438268 3.483580 1.098639 2.513752 8 H 2.131075 3.900202 2.765617 1.099134 3.120645 9 H 4.461239 4.105281 1.097732 3.606264 5.228826 10 H 3.606091 1.097732 4.105281 4.461042 3.777049 11 C 3.664081 1.335471 2.478923 3.917674 4.332667 12 H 4.463302 2.114698 3.404356 4.801984 5.154724 13 C 3.917699 2.478923 1.335471 3.664174 4.734576 14 H 4.801986 3.404356 2.114698 4.463471 5.702478 15 H 2.664284 1.098386 2.807222 3.168487 2.849188 16 H 3.168702 2.807222 1.098386 2.664240 3.700556 6 7 8 9 10 6 H 0.000000 7 H 3.120645 0.000000 8 H 2.513040 1.849666 0.000000 9 H 4.751942 3.777433 3.084322 0.000000 10 H 3.084464 5.228454 4.751931 5.199847 0.000000 11 C 3.209241 4.734524 3.733886 3.474677 2.130048 12 H 3.794772 5.702459 4.510594 4.286312 2.464540 13 C 3.733812 4.332832 3.209299 2.130048 3.474677 14 H 4.510428 5.155019 3.794945 2.464540 4.286312 15 H 2.719419 3.700165 3.600973 3.868053 1.851995 16 H 3.601150 2.849164 2.719095 1.851996 3.868053 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449326 2.156316 0.000000 14 H 2.156316 2.365168 1.105349 0.000000 15 H 2.143245 3.115430 2.794233 3.866684 0.000000 16 H 2.794233 3.866684 2.143245 3.115430 2.217747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2313543 2.2185447 1.6098210 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4520487738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000414 -0.000001 -0.000087 Rot= 1.000000 -0.000001 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) = 0.770425469772E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-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 -0.000913609 0.000215672 0.000139146 2 6 0.000227620 -0.000058524 -0.000400813 3 6 0.000227305 0.000059441 -0.000400704 4 6 -0.000912929 -0.000218875 0.000139081 5 1 -0.000021845 -0.000125076 -0.000299762 6 1 -0.000133669 -0.000125209 0.000318868 7 1 -0.000022255 0.000124923 -0.000299814 8 1 -0.000134071 0.000124803 0.000318795 9 1 0.000019216 0.000003312 -0.000026789 10 1 0.000019258 -0.000003239 -0.000026781 11 6 0.000736602 0.000056939 0.000279130 12 1 0.000069655 -0.000014347 0.000106737 13 6 0.000736595 -0.000054467 0.000279023 14 1 0.000069596 0.000014531 0.000106670 15 1 0.000016253 0.000013349 -0.000116434 16 1 0.000016277 -0.000013232 -0.000116352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913609 RMS 0.000289592 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 = 0.000000356 at pt 15 Maximum DWI gradient std dev = 0.138147481 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22740 # 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 -2.155820 0.659618 -0.348021 2 6 0 0.726157 1.505893 0.531755 3 6 0 0.731345 -1.503584 0.531446 4 6 0 -2.153628 -0.666792 -0.347897 5 1 0 -2.784897 1.252361 0.330227 6 1 0 -1.522325 1.253789 -1.021844 7 1 0 -2.780744 -1.261485 0.330462 8 1 0 -1.518174 -1.258993 -1.021610 9 1 0 0.791739 -2.598708 0.485915 10 1 0 0.782774 2.601228 0.486447 11 6 0 1.531778 0.727286 -0.194995 12 1 0 2.280189 1.186518 -0.866401 13 6 0 1.534277 -0.722056 -0.195142 14 1 0 2.284270 -1.178567 -0.866638 15 1 0 -0.043005 1.108730 1.207894 16 1 0 -0.039182 -1.109213 1.207666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129852 0.000000 3 C 3.713303 3.009482 0.000000 4 C 1.326412 3.713154 3.129942 0.000000 5 H 1.098683 3.525959 4.472100 2.131080 0.000000 6 H 1.099269 2.744612 3.885208 2.131051 1.849915 7 H 2.131080 4.471829 3.526155 1.098683 2.513850 8 H 2.131051 3.885172 2.744475 1.099269 3.120729 9 H 4.472162 4.105381 1.097732 3.619769 5.258069 10 H 3.619602 1.097732 4.105381 4.471973 3.817345 11 C 3.691391 1.335447 2.478950 3.943229 4.380096 12 H 4.497167 2.114676 3.404342 4.833461 5.204935 13 C 3.943248 2.478950 1.335447 3.691481 4.778033 14 H 4.833454 3.404342 2.114676 4.497327 5.747900 15 H 2.662059 1.098413 2.807380 3.166654 2.882516 16 H 3.166873 2.807380 1.098414 2.662029 3.726377 6 7 8 9 10 6 H 0.000000 7 H 3.120729 0.000000 8 H 2.512785 1.849915 0.000000 9 H 4.740249 3.817717 3.066458 0.000000 10 H 3.066596 5.257712 4.740242 5.199943 0.000000 11 C 3.207558 4.777987 3.732399 3.474699 2.130029 12 H 3.806284 5.747890 4.520196 4.286278 2.464518 13 C 3.732320 4.380257 3.207617 2.130029 3.474699 14 H 4.520023 5.205217 3.806450 2.464518 4.286278 15 H 2.679769 3.725993 3.571123 3.868222 1.852011 16 H 3.571304 2.882506 2.679464 1.852011 3.868222 11 12 13 14 15 11 C 0.000000 12 H 1.105350 0.000000 13 C 1.449345 2.156300 0.000000 14 H 2.156300 2.365089 1.105350 0.000000 15 H 2.143253 3.115442 2.794298 3.866732 0.000000 16 H 2.794298 3.866732 2.143253 3.115442 2.217947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2474966 2.1929750 1.5939902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3208660915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000408 -0.000001 -0.000086 Rot= 1.000000 -0.000001 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) = 0.768762432122E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000888005 0.000240314 0.000132358 2 6 0.000235178 -0.000055186 -0.000379142 3 6 0.000234913 0.000056105 -0.000378978 4 6 -0.000887288 -0.000243420 0.000132260 5 1 0.000010090 -0.000139803 -0.000324039 6 1 -0.000161201 -0.000139015 0.000339780 7 1 0.000009637 0.000139765 -0.000324112 8 1 -0.000161642 0.000138509 0.000339686 9 1 0.000019125 0.000003031 -0.000026046 10 1 0.000019166 -0.000002959 -0.000026037 11 6 0.000701908 0.000053225 0.000264162 12 1 0.000065511 -0.000013053 0.000099152 13 6 0.000701880 -0.000050856 0.000264024 14 1 0.000065461 0.000013219 0.000099062 15 1 0.000017626 0.000011414 -0.000106118 16 1 0.000017641 -0.000011291 -0.000106013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888005 RMS 0.000284567 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 = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158038204 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47683 # 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 -2.170783 0.659579 -0.345987 2 6 0 0.729817 1.505932 0.526072 3 6 0 0.735004 -1.503608 0.525767 4 6 0 -2.168593 -0.666806 -0.345867 5 1 0 -2.823709 1.252345 0.309365 6 1 0 -1.513607 1.253667 -0.997022 7 1 0 -2.819558 -1.261607 0.309593 8 1 0 -1.509459 -1.258839 -0.996796 9 1 0 0.795740 -2.598731 0.480680 10 1 0 0.786783 2.601267 0.481212 11 6 0 1.543925 0.727316 -0.191101 12 1 0 2.300121 1.186522 -0.853742 13 6 0 1.546421 -0.722046 -0.191250 14 1 0 2.304190 -1.178508 -0.853990 15 1 0 -0.046855 1.108780 1.193615 16 1 0 -0.043024 -1.109271 1.193400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.144882 0.000000 3 C 3.725980 3.009544 0.000000 4 C 1.326388 3.725835 3.144973 0.000000 5 H 1.098713 3.569148 4.506278 2.131114 0.000000 6 H 1.099394 2.723307 3.870104 2.131016 1.850140 7 H 2.131115 4.506018 3.569342 1.098713 2.513956 8 H 2.131016 3.870070 2.723183 1.099395 3.120794 9 H 4.483328 4.105443 1.097732 3.633564 5.287774 10 H 3.633402 1.097732 4.105443 4.483147 3.858079 11 C 3.718553 1.335422 2.478967 3.968668 4.427454 12 H 4.530394 2.114655 3.404326 4.864378 5.254597 13 C 3.968682 2.478967 1.335422 3.718641 4.821501 14 H 4.864362 3.404326 2.114655 4.530543 5.792909 15 H 2.661433 1.098436 2.807471 3.166146 2.917777 16 H 3.166370 2.807471 1.098436 2.661421 3.753792 6 7 8 9 10 6 H 0.000000 7 H 3.120794 0.000000 8 H 2.512510 1.850140 0.000000 9 H 4.728389 3.858439 3.048310 0.000000 10 H 3.048441 5.287432 4.728388 5.200006 0.000000 11 C 3.205473 4.821462 3.730565 3.474717 2.130014 12 H 3.817010 5.792909 4.529145 4.286255 2.464508 13 C 3.730480 4.427611 3.205535 2.130014 3.474717 14 H 4.528963 5.254867 3.817168 2.464508 4.286255 15 H 2.640311 3.753413 3.541571 3.868318 1.852022 16 H 3.541756 2.917784 2.640031 1.852022 3.868317 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449364 2.156291 0.000000 14 H 2.156290 2.365033 1.105349 0.000000 15 H 2.143253 3.115448 2.794334 3.866754 0.000000 16 H 2.794334 3.866754 2.143253 3.115447 2.218054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2634265 2.1676143 1.5783327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1898220211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000405 -0.000001 -0.000085 Rot= 1.000000 -0.000001 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) = 0.767148964027E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=5.83D-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 -0.000869716 0.000257209 0.000119178 2 6 0.000249193 -0.000050323 -0.000347351 3 6 0.000248976 0.000051269 -0.000347140 4 6 -0.000868988 -0.000260244 0.000119050 5 1 0.000040020 -0.000150212 -0.000337125 6 1 -0.000187463 -0.000148127 0.000348317 7 1 0.000039539 0.000150287 -0.000337219 8 1 -0.000187924 0.000147521 0.000348208 9 1 0.000019748 0.000002707 -0.000024487 10 1 0.000019785 -0.000002633 -0.000024478 11 6 0.000667634 0.000048057 0.000245669 12 1 0.000061790 -0.000011456 0.000089749 13 6 0.000667582 -0.000045790 0.000245502 14 1 0.000061750 0.000011607 0.000089640 15 1 0.000019035 0.000009316 -0.000093818 16 1 0.000019040 -0.000009187 -0.000093694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869716 RMS 0.000279043 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 = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175326482 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72625 # 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 -2.186033 0.659540 -0.344190 2 6 0 0.733947 1.505950 0.520783 3 6 0 0.739133 -1.503610 0.520481 4 6 0 -2.183845 -0.666821 -0.344075 5 1 0 -2.862285 1.252328 0.287062 6 1 0 -1.505776 1.253543 -0.971336 7 1 0 -2.858137 -1.261727 0.287281 8 1 0 -1.501632 -1.258685 -0.971119 9 1 0 0.800056 -2.598735 0.475702 10 1 0 0.791106 2.601288 0.476235 11 6 0 1.555886 0.727346 -0.187366 12 1 0 2.319175 1.186536 -0.841829 13 6 0 1.558378 -0.722035 -0.187518 14 1 0 2.323229 -1.178461 -0.842090 15 1 0 -0.049448 1.108783 1.180444 16 1 0 -0.045606 -1.109277 1.180244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160834 0.000000 3 C 3.739448 3.009565 0.000000 4 C 1.326363 3.739307 3.160929 0.000000 5 H 1.098723 3.612732 4.540913 2.131137 0.000000 6 H 1.099501 2.703051 3.855778 2.130970 1.850320 7 H 2.131137 4.540663 3.612926 1.098723 2.514058 8 H 2.130970 3.855748 2.702940 1.099501 3.120830 9 H 4.495032 4.105465 1.097732 3.648012 5.317802 10 H 3.647854 1.097732 4.105465 4.494861 3.899070 11 C 3.745818 1.335397 2.478971 3.994226 4.474475 12 H 4.563142 2.114636 3.404307 4.894883 5.303419 13 C 3.994235 2.478971 1.335397 3.745903 4.864730 14 H 4.894855 3.404307 2.114636 4.563279 5.837232 15 H 2.662955 1.098454 2.807492 3.167425 2.954791 16 H 3.167656 2.807491 1.098454 2.662964 3.782675 6 7 8 9 10 6 H 0.000000 7 H 3.120830 0.000000 8 H 2.512231 1.850321 0.000000 9 H 4.717079 3.899419 3.030973 0.000000 10 H 3.031096 5.317477 4.717083 5.200031 0.000000 11 C 3.203945 4.864699 3.729209 3.474730 2.130003 12 H 3.827729 5.837245 4.538103 4.286244 2.464510 13 C 3.729117 4.474629 3.204010 2.130003 3.474730 14 H 4.537910 5.303675 3.827878 2.464510 4.286244 15 H 2.602307 3.782300 3.513256 3.868334 1.852029 16 H 3.513447 2.954818 2.602056 1.852029 3.868334 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 C 1.449383 2.156288 0.000000 14 H 2.156288 2.365001 1.105345 0.000000 15 H 2.143244 3.115446 2.794337 3.866746 0.000000 16 H 2.794337 3.866746 2.143244 3.115446 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): 4.2788291 2.1420960 1.5626919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0554532434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000403 -0.000001 -0.000084 Rot= 1.000000 -0.000001 0.000309 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) = 0.765594176942E-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=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-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 -0.000856774 0.000263782 0.000100285 2 6 0.000267499 -0.000044356 -0.000306959 3 6 0.000267321 0.000045345 -0.000306717 4 6 -0.000856053 -0.000266766 0.000100138 5 1 0.000064386 -0.000154685 -0.000336734 6 1 -0.000208511 -0.000151151 0.000342898 7 1 0.000063900 0.000154858 -0.000336842 8 1 -0.000208972 0.000150463 0.000342782 9 1 0.000020951 0.000002368 -0.000022125 10 1 0.000020987 -0.000002290 -0.000022114 11 6 0.000633831 0.000041755 0.000224141 12 1 0.000058437 -0.000009667 0.000079026 13 6 0.000633757 -0.000039591 0.000223952 14 1 0.000058404 0.000009806 0.000078903 15 1 0.000020419 0.000007235 -0.000080385 16 1 0.000020417 -0.000007105 -0.000080249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856774 RMS 0.000272184 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 = 0.188244796 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 9.97565 # 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 -2.201735 0.659500 -0.342723 2 6 0 0.738675 1.505948 0.516008 3 6 0 0.743861 -1.503589 0.515710 4 6 0 -2.199548 -0.666836 -0.342612 5 1 0 -2.900267 1.252303 0.263751 6 1 0 -1.499507 1.253425 -0.945390 7 1 0 -2.896122 -1.261837 0.263961 8 1 0 -1.495367 -1.258542 -0.945183 9 1 0 0.804846 -2.598718 0.471129 10 1 0 0.795903 2.601289 0.471663 11 6 0 1.567698 0.727375 -0.183823 12 1 0 2.337327 1.186561 -0.830812 13 6 0 1.570186 -0.722025 -0.183978 14 1 0 2.341367 -1.178429 -0.831088 15 1 0 -0.050626 1.108738 1.168584 16 1 0 -0.046774 -1.109230 1.168401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.178034 0.000000 3 C 3.753984 3.009541 0.000000 4 C 1.326338 3.753847 3.178133 0.000000 5 H 1.098714 3.656483 4.575816 2.131144 0.000000 6 H 1.099582 2.684941 3.842999 2.130916 1.850447 7 H 2.131145 4.575577 3.656678 1.098714 2.514144 8 H 2.130916 3.842970 2.684846 1.099582 3.120835 9 H 4.507535 4.105444 1.097731 3.663431 5.348012 10 H 3.663277 1.097731 4.105444 4.507373 3.940135 11 C 3.773392 1.335372 2.478962 4.020097 4.520906 12 H 4.595553 2.114620 3.404286 4.925105 5.351148 13 C 4.020099 2.478962 1.335372 3.773474 4.907482 14 H 4.925064 3.404286 2.114620 4.595677 5.880634 15 H 2.667045 1.098466 2.807438 3.170842 2.993290 16 H 3.171082 2.807437 1.098466 2.667079 3.812827 6 7 8 9 10 6 H 0.000000 7 H 3.120835 0.000000 8 H 2.511971 1.850448 0.000000 9 H 4.706971 3.940473 3.015458 0.000000 10 H 3.015573 5.347704 4.706980 5.200014 0.000000 11 C 3.203820 4.907460 3.729062 3.474737 2.129996 12 H 3.839126 5.880661 4.547653 4.286244 2.464525 13 C 3.728963 4.521056 3.203887 2.129996 3.474737 14 H 4.547448 5.351390 3.839265 2.464525 4.286243 15 H 2.566920 3.812455 3.487019 3.868269 1.852031 16 H 3.487218 2.993340 2.566701 1.852031 3.868269 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449402 2.156294 0.000000 14 H 2.156294 2.364994 1.105339 0.000000 15 H 2.143226 3.115439 2.794307 3.866711 0.000000 16 H 2.794307 3.866710 2.143226 3.115439 2.217972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2934084 2.1161469 1.5469511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9148237242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000403 -0.000001 -0.000083 Rot= 1.000000 -0.000001 0.000292 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) = 0.764105628951E-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=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=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 -0.000845896 0.000259643 0.000077593 2 6 0.000286809 -0.000037825 -0.000261350 3 6 0.000286662 0.000038863 -0.000261096 4 6 -0.000845195 -0.000262587 0.000077438 5 1 0.000080629 -0.000152807 -0.000323556 6 1 -0.000221430 -0.000148044 0.000325101 7 1 0.000080158 0.000153047 -0.000323670 8 1 -0.000221875 0.000147307 0.000324990 9 1 0.000022473 0.000002037 -0.000019149 10 1 0.000022506 -0.000001954 -0.000019139 11 6 0.000600592 0.000034806 0.000200650 12 1 0.000055398 -0.000007825 0.000067737 13 6 0.000600491 -0.000032747 0.000200444 14 1 0.000055375 0.000007956 0.000067608 15 1 0.000021657 0.000005349 -0.000066870 16 1 0.000021646 -0.000005218 -0.000066733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845896 RMS 0.000263612 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 = 0.000000468 at pt 13 Maximum DWI gradient std dev = 0.195504505 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.22503 # 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 -2.217972 0.659459 -0.341641 2 6 0 0.744068 1.505922 0.511829 3 6 0 0.749254 -1.503543 0.511537 4 6 0 -2.215787 -0.666851 -0.341535 5 1 0 -2.937383 1.252268 0.239862 6 1 0 -1.495211 1.253320 -0.919699 7 1 0 -2.933240 -1.261935 0.240063 8 1 0 -1.491074 -1.258419 -0.919502 9 1 0 0.810212 -2.598677 0.467079 10 1 0 0.801276 2.601269 0.467615 11 6 0 1.579379 0.727403 -0.180500 12 1 0 2.354572 1.186598 -0.820794 13 6 0 1.581861 -0.722015 -0.180659 14 1 0 2.358596 -1.178411 -0.821085 15 1 0 -0.050338 1.108646 1.158151 16 1 0 -0.046475 -1.109132 1.157986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196653 0.000000 3 C 3.769738 3.009469 0.000000 4 C 1.326312 3.769604 3.196757 0.000000 5 H 1.098690 3.700188 4.610812 2.131136 0.000000 6 H 1.099639 2.669729 3.832278 2.130859 1.850525 7 H 2.131136 4.610584 3.700383 1.098690 2.514206 8 H 2.130859 3.832252 2.669649 1.099639 3.120814 9 H 4.520993 4.105376 1.097730 3.680010 5.378278 10 H 3.679861 1.097730 4.105376 4.520841 3.981111 11 C 3.801375 1.335348 2.478940 4.046376 4.566543 12 H 4.627702 2.114610 3.404263 4.955113 5.397601 13 C 4.046371 2.478940 1.335348 3.801455 4.949565 14 H 4.955059 3.404263 2.114610 4.627812 5.922939 15 H 2.673908 1.098473 2.807310 3.176574 3.032970 16 H 3.176822 2.807309 1.098472 2.673965 3.844022 6 7 8 9 10 6 H 0.000000 7 H 3.120814 0.000000 8 H 2.511743 1.850526 0.000000 9 H 4.698512 3.981438 3.002468 0.000000 10 H 3.002576 5.377986 4.698527 5.199954 0.000000 11 C 3.205637 4.949552 3.730589 3.474736 2.129992 12 H 3.851632 5.922980 4.558163 4.286254 2.464552 13 C 3.730484 4.566690 3.205706 2.129992 3.474736 14 H 4.557946 5.397828 3.851760 2.464552 4.286254 15 H 2.534966 3.843652 3.463432 3.868123 1.852029 16 H 3.463639 3.033042 2.534780 1.852029 3.868122 11 12 13 14 15 11 C 0.000000 12 H 1.105333 0.000000 13 C 1.449421 2.156307 0.000000 14 H 2.156307 2.365013 1.105333 0.000000 15 H 2.143201 3.115428 2.794246 3.866649 0.000000 16 H 2.794245 3.866649 2.143200 3.115428 2.217781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3069405 2.0896568 1.5310649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7662374417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000402 -0.000001 -0.000080 Rot= 1.000000 -0.000001 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) = 0.762687043642E-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=2.03D-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=3.45D-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 -0.000833365 0.000247344 0.000053883 2 6 0.000303707 -0.000031330 -0.000214960 3 6 0.000303575 0.000032417 -0.000214718 4 6 -0.000832686 -0.000250239 0.000053734 5 1 0.000088741 -0.000145910 -0.000301611 6 1 -0.000225985 -0.000140464 0.000299600 7 1 0.000088299 0.000146185 -0.000301717 8 1 -0.000226402 0.000139710 0.000299503 9 1 0.000023972 0.000001728 -0.000015906 10 1 0.000024004 -0.000001641 -0.000015895 11 6 0.000567925 0.000027845 0.000176647 12 1 0.000052576 -0.000006078 0.000056722 13 6 0.000567809 -0.000025897 0.000176444 14 1 0.000052557 0.000006204 0.000056597 15 1 0.000022642 0.000003769 -0.000054227 16 1 0.000022631 -0.000003642 -0.000054097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833365 RMS 0.000253595 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 = 0.197085518 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.47441 # 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 -2.234733 0.659418 -0.340961 2 6 0 0.750120 1.505875 0.508279 3 6 0 0.755306 -1.503473 0.507990 4 6 0 -2.232549 -0.666868 -0.340859 5 1 0 -2.973498 1.252222 0.215694 6 1 0 -1.492967 1.253231 -0.894551 7 1 0 -2.969357 -1.262017 0.215885 8 1 0 -1.488832 -1.258318 -0.894363 9 1 0 0.816178 -2.598614 0.463616 10 1 0 0.807251 2.601228 0.464154 11 6 0 1.590918 0.727431 -0.177418 12 1 0 2.370920 1.186646 -0.811820 13 6 0 1.593396 -0.722005 -0.177580 14 1 0 2.374929 -1.178407 -0.812128 15 1 0 -0.048635 1.108511 1.149166 16 1 0 -0.044761 -1.108986 1.149018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.216683 0.000000 3 C 3.786706 3.009352 0.000000 4 C 1.326287 3.786577 3.216789 0.000000 5 H 1.098660 3.743698 4.645779 2.131117 0.000000 6 H 1.099679 2.657669 3.823777 2.130806 1.850572 7 H 2.131117 4.645561 3.743894 1.098660 2.514242 8 H 2.130806 3.823751 2.657602 1.099679 3.120780 9 H 4.535435 4.105263 1.097729 3.697778 5.408516 10 H 3.697635 1.097729 4.105263 4.535292 4.021891 11 C 3.829750 1.335326 2.478904 4.073044 4.611272 12 H 4.659584 2.114606 3.404240 4.984902 5.442691 13 C 4.073033 2.478904 1.335326 3.829825 4.990867 14 H 4.984836 3.404240 2.114606 4.659680 5.964063 15 H 2.683503 1.098474 2.807114 3.184592 3.073572 16 H 3.184849 2.807113 1.098473 2.683583 3.876067 6 7 8 9 10 6 H 0.000000 7 H 3.120780 0.000000 8 H 2.511552 1.850572 0.000000 9 H 4.691852 4.022206 2.992252 0.000000 10 H 2.992353 5.408241 4.691872 5.199849 0.000000 11 C 3.209532 4.990862 3.733909 3.474726 2.129991 12 H 3.865347 5.964117 4.569722 4.286275 2.464591 13 C 3.733797 4.611415 3.209602 2.129991 3.474726 14 H 4.569494 5.442903 3.865462 2.464592 4.286275 15 H 2.506755 3.875698 3.442682 3.867901 1.852022 16 H 3.442898 3.073665 2.506601 1.852022 3.867900 11 12 13 14 15 11 C 0.000000 12 H 1.105327 0.000000 13 C 1.449438 2.156328 0.000000 14 H 2.156328 2.365057 1.105327 0.000000 15 H 2.143171 3.115416 2.794157 3.866566 0.000000 16 H 2.794156 3.866566 2.143170 3.115416 2.217501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3193150 2.0626904 1.5150628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6095458330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000399 -0.000001 -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) = 0.761338115602E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=5.81D-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 -0.000816403 0.000231602 0.000031879 2 6 0.000315862 -0.000025377 -0.000171730 3 6 0.000315745 0.000026499 -0.000171507 4 6 -0.000815727 -0.000234434 0.000031755 5 1 0.000091562 -0.000136717 -0.000276738 6 1 -0.000224883 -0.000131202 0.000272360 7 1 0.000091151 0.000137000 -0.000276831 8 1 -0.000225275 0.000130458 0.000272281 9 1 0.000025161 0.000001451 -0.000012767 10 1 0.000025192 -0.000001360 -0.000012755 11 6 0.000535719 0.000021483 0.000153520 12 1 0.000049823 -0.000004543 0.000046656 13 6 0.000535581 -0.000019650 0.000153314 14 1 0.000049806 0.000004666 0.000046541 15 1 0.000023349 0.000002528 -0.000043047 16 1 0.000023336 -0.000002405 -0.000042931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816403 RMS 0.000242857 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 = 0.194821672 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.72378 # 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 -2.251936 0.659376 -0.340657 2 6 0 0.756768 1.505808 0.505340 3 6 0 0.761953 -1.503381 0.505055 4 6 0 -2.249752 -0.666885 -0.340560 5 1 0 -3.008620 1.252167 0.191340 6 1 0 -1.492573 1.253154 -0.869960 7 1 0 -3.004480 -1.262088 0.191524 8 1 0 -1.488438 -1.258237 -0.869778 9 1 0 0.822702 -2.598530 0.460740 10 1 0 0.813782 2.601168 0.461280 11 6 0 1.602293 0.727459 -0.174587 12 1 0 2.386394 1.186704 -0.803883 13 6 0 1.604767 -0.721995 -0.174754 14 1 0 2.390387 -1.178417 -0.804209 15 1 0 -0.045641 1.108342 1.141576 16 1 0 -0.041757 -1.108802 1.141446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.237971 0.000000 3 C 3.804769 3.009194 0.000000 4 C 1.326262 3.804642 3.238079 0.000000 5 H 1.098633 3.786962 4.680672 2.131094 0.000000 6 H 1.099712 2.648550 3.817334 2.130759 1.850610 7 H 2.131094 4.680461 3.787155 1.098633 2.514259 8 H 2.130759 3.817308 2.648494 1.099712 3.120745 9 H 4.550778 4.105110 1.097728 3.716626 5.438702 10 H 3.716489 1.097728 4.105110 4.550644 4.062442 11 C 3.858406 1.335306 2.478857 4.099999 4.655077 12 H 4.691136 2.114609 3.404216 5.014410 5.486432 13 C 4.099983 2.478857 1.335306 3.858477 5.031370 14 H 5.014331 3.404216 2.114609 4.691218 6.004010 15 H 2.695612 1.098470 2.806860 3.194725 3.114945 16 H 3.194992 2.806859 1.098469 2.695714 3.908856 6 7 8 9 10 6 H 0.000000 7 H 3.120746 0.000000 8 H 2.511394 1.850610 0.000000 9 H 4.686868 4.062743 2.984633 0.000000 10 H 2.984730 5.438441 4.686890 5.199706 0.000000 11 C 3.215291 5.031371 3.738836 3.474709 2.129992 12 H 3.880098 6.004077 4.582183 4.286304 2.464641 13 C 3.738721 4.655214 3.215359 2.129992 3.474709 14 H 4.581947 5.486627 3.880200 2.464641 4.286304 15 H 2.482108 3.908487 3.424603 3.867617 1.852010 16 H 3.424830 3.115057 2.481983 1.852010 3.867616 11 12 13 14 15 11 C 0.000000 12 H 1.105321 0.000000 13 C 1.449455 2.156357 0.000000 14 H 2.156357 2.365124 1.105320 0.000000 15 H 2.143139 3.115405 2.794048 3.866468 0.000000 16 H 2.794047 3.866468 2.143139 3.115404 2.217148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3305315 2.0354314 1.4990233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4458491348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000395 -0.000001 -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) = 0.760056040372E-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=2.07D-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 -0.000794005 0.000217193 0.000013304 2 6 0.000322588 -0.000020223 -0.000133823 3 6 0.000322475 0.000021364 -0.000133633 4 6 -0.000793322 -0.000219941 0.000013209 5 1 0.000093223 -0.000128096 -0.000254035 6 1 -0.000222169 -0.000122948 0.000248197 7 1 0.000092839 0.000128379 -0.000254109 8 1 -0.000222540 0.000122224 0.000248139 9 1 0.000025898 0.000001209 -0.000009982 10 1 0.000025928 -0.000001116 -0.000009969 11 6 0.000503811 0.000016088 0.000132076 12 1 0.000047017 -0.000003275 0.000037857 13 6 0.000503666 -0.000014369 0.000131882 14 1 0.000046999 0.000003394 0.000037751 15 1 0.000023801 0.000001583 -0.000033485 16 1 0.000023791 -0.000001465 -0.000033380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794005 RMS 0.000232147 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 = 0.000000358 at pt 63 Maximum DWI gradient std dev = 0.191839830 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.97317 # 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 -2.269465 0.659334 -0.340686 2 6 0 0.763925 1.505726 0.502970 3 6 0 0.769108 -1.503273 0.502689 4 6 0 -2.267281 -0.666904 -0.340592 5 1 0 -3.042853 1.252108 0.166704 6 1 0 -1.493684 1.253086 -0.845719 7 1 0 -3.038711 -1.262151 0.166882 8 1 0 -1.489548 -1.258168 -0.845543 9 1 0 0.829702 -2.598431 0.458410 10 1 0 0.820791 2.601094 0.458952 11 6 0 1.613473 0.727485 -0.172013 12 1 0 2.401017 1.186770 -0.796955 13 6 0 1.615942 -0.721984 -0.172184 14 1 0 2.404995 -1.178436 -0.797298 15 1 0 -0.041496 1.108149 1.135305 16 1 0 -0.037603 -1.108591 1.135191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.260305 0.000000 3 C 3.823752 3.009004 0.000000 4 C 1.326239 3.823627 3.260413 0.000000 5 H 1.098615 3.830006 4.715513 2.131072 0.000000 6 H 1.099745 2.641890 3.812604 2.130720 1.850656 7 H 2.131072 4.715309 3.830195 1.098615 2.514263 8 H 2.130720 3.812576 2.641842 1.099745 3.120719 9 H 4.566883 4.104926 1.097726 3.736376 5.468860 10 H 3.736247 1.097726 4.104926 4.566757 4.102793 11 C 3.887198 1.335288 2.478802 4.127104 4.698013 12 H 4.722264 2.114618 3.404194 5.043548 5.528890 13 C 4.127084 2.478802 1.335288 3.887263 5.071119 14 H 5.043458 3.404194 2.114618 4.722331 6.042838 15 H 2.709950 1.098461 2.806565 3.206743 3.157064 16 H 3.207020 2.806564 1.098461 2.710072 3.942384 6 7 8 9 10 6 H 0.000000 7 H 3.120720 0.000000 8 H 2.511258 1.850656 0.000000 9 H 4.683274 4.103079 2.979180 0.000000 10 H 2.979276 5.468613 4.683298 5.199533 0.000000 11 C 3.222508 5.071126 3.745023 3.474687 2.129994 12 H 3.895570 6.042917 4.595278 4.286341 2.464697 13 C 3.744906 4.698143 3.222572 2.129994 3.474687 14 H 4.595034 5.529067 3.895657 2.464697 4.286341 15 H 2.460551 3.942013 3.408822 3.867287 1.851993 16 H 3.409061 3.157191 2.460452 1.851992 3.867286 11 12 13 14 15 11 C 0.000000 12 H 1.105315 0.000000 13 C 1.449471 2.156391 0.000000 14 H 2.156391 2.365209 1.105315 0.000000 15 H 2.143107 3.115394 2.793924 3.866360 0.000000 16 H 2.793924 3.866360 2.143106 3.115393 2.216743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3406561 2.0081026 1.4830400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2768543641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000388 -0.000001 -0.000062 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) = 0.758837224921E-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=2.71D-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=5.80D-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 -0.000766726 0.000207187 -0.000001413 2 6 0.000324478 -0.000015879 -0.000101520 3 6 0.000324373 0.000017021 -0.000101360 4 6 -0.000766019 -0.000209831 -0.000001478 5 1 0.000097123 -0.000121955 -0.000236212 6 1 -0.000221215 -0.000117355 0.000229455 7 1 0.000096753 0.000122240 -0.000236265 8 1 -0.000221576 0.000116647 0.000229416 9 1 0.000026185 0.000000998 -0.000007633 10 1 0.000026215 -0.000000904 -0.000007618 11 6 0.000472147 0.000011712 0.000112498 12 1 0.000044093 -0.000002263 0.000030284 13 6 0.000471993 -0.000010109 0.000112309 14 1 0.000044074 0.000002377 0.000030188 15 1 0.000024054 0.000000866 -0.000025373 16 1 0.000024048 -0.000000753 -0.000025278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766726 RMS 0.000221972 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 = 0.191258276 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.22257 # 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 -2.287210 0.659292 -0.341000 2 6 0 0.771507 1.505634 0.501127 3 6 0 0.776690 -1.503154 0.500850 4 6 0 -2.285024 -0.666923 -0.340908 5 1 0 -3.076325 1.252048 0.141572 6 1 0 -1.495940 1.253023 -0.821515 7 1 0 -3.072180 -1.262211 0.141746 8 1 0 -1.491801 -1.258108 -0.821342 9 1 0 0.837095 -2.598321 0.456572 10 1 0 0.828192 2.601011 0.457118 11 6 0 1.624424 0.727510 -0.169700 12 1 0 2.414800 1.186841 -0.791014 13 6 0 1.626888 -0.721973 -0.169875 14 1 0 2.418763 -1.178464 -0.791373 15 1 0 -0.036320 1.107942 1.130288 16 1 0 -0.032418 -1.108362 1.130192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.283478 0.000000 3 C 3.843484 3.008793 0.000000 4 C 1.326217 3.843360 3.283585 0.000000 5 H 1.098607 3.872906 4.750362 2.131055 0.000000 6 H 1.099781 2.637142 3.809200 2.130687 1.850717 7 H 2.131055 4.750164 3.873088 1.098607 2.514263 8 H 2.130687 3.809168 2.637099 1.099782 3.120706 9 H 4.583606 4.104722 1.097725 3.756847 5.499038 10 H 3.756727 1.097725 4.104722 4.583487 4.143009 11 C 3.915978 1.335273 2.478741 4.154220 4.740155 12 H 4.752865 2.114632 3.404173 5.072217 5.570137 13 C 4.154196 2.478741 1.335273 3.916036 5.110183 14 H 5.072116 3.404173 2.114632 4.752915 6.080606 15 H 2.726257 1.098448 2.806243 3.220439 3.199992 16 H 3.220729 2.806243 1.098448 2.726396 3.976717 6 7 8 9 10 6 H 0.000000 7 H 3.120706 0.000000 8 H 2.511134 1.850718 0.000000 9 H 4.680749 4.143276 2.975398 0.000000 10 H 2.975495 5.498805 4.680772 5.199340 0.000000 11 C 3.230743 5.110194 3.752089 3.474660 2.129998 12 H 3.911419 6.080695 4.608712 4.286383 2.464758 13 C 3.751973 4.740276 3.230801 2.129998 3.474660 14 H 4.608464 5.570295 3.911489 2.464758 4.286383 15 H 2.441531 3.976341 3.394919 3.866929 1.851971 16 H 3.395173 3.200133 2.441456 1.851970 3.866928 11 12 13 14 15 11 C 0.000000 12 H 1.105310 0.000000 13 C 1.449485 2.156430 0.000000 14 H 2.156430 2.365309 1.105310 0.000000 15 H 2.143075 3.115384 2.793792 3.866247 0.000000 16 H 2.793792 3.866247 2.143075 3.115383 2.216308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3497656 1.9809087 1.4671991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1043047261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000380 -0.000001 -0.000054 Rot= 1.000000 0.000000 0.000197 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) = 0.757678176486E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000735865 0.000202695 -0.000012749 2 6 0.000322698 -0.000012214 -0.000073920 3 6 0.000322603 0.000013342 -0.000073785 4 6 -0.000735118 -0.000205222 -0.000012782 5 1 0.000105092 -0.000119011 -0.000223720 6 1 -0.000223908 -0.000114967 0.000216323 7 1 0.000104724 0.000119312 -0.000223755 8 1 -0.000224268 0.000114264 0.000216300 9 1 0.000026119 0.000000816 -0.000005662 10 1 0.000026148 -0.000000723 -0.000005647 11 6 0.000440755 0.000008221 0.000094498 12 1 0.000041049 -0.000001464 0.000023721 13 6 0.000440593 -0.000006730 0.000094312 14 1 0.000041029 0.000001573 0.000023632 15 1 0.000024176 0.000000313 -0.000018426 16 1 0.000024173 -0.000000205 -0.000018341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735865 RMS 0.000212611 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 = 0.194955372 at pt 72 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.47199 # 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 -2.305072 0.659251 -0.341561 2 6 0 0.779452 1.505537 0.499784 3 6 0 0.784633 -1.503029 0.499509 4 6 0 -2.302884 -0.666943 -0.341470 5 1 0 -3.109141 1.251990 0.115688 6 1 0 -1.499044 1.252959 -0.797017 7 1 0 -3.104992 -1.262270 0.115860 8 1 0 -1.494899 -1.258049 -0.796846 9 1 0 0.844811 -2.598206 0.455185 10 1 0 0.835918 2.600923 0.455736 11 6 0 1.635111 0.727535 -0.167659 12 1 0 2.427733 1.186916 -0.786059 13 6 0 1.637570 -0.721962 -0.167838 14 1 0 2.431680 -1.178498 -0.786436 15 1 0 -0.030196 1.107731 1.126498 16 1 0 -0.026284 -1.108127 1.126418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.307318 0.000000 3 C 3.863824 3.008571 0.000000 4 C 1.326196 3.863700 3.307423 0.000000 5 H 1.098609 3.915734 4.785282 2.131044 0.000000 6 H 1.099824 2.633825 3.806788 2.130659 1.850796 7 H 2.131044 4.785088 3.915908 1.098609 2.514264 8 H 2.130659 3.806749 2.633784 1.099824 3.120704 9 H 4.600826 4.104506 1.097724 3.777885 5.529286 10 H 3.777776 1.097724 4.104506 4.600713 4.183150 11 C 3.944610 1.335260 2.478677 4.181218 4.781555 12 H 4.782829 2.114649 3.404154 5.100312 5.610201 13 C 4.181191 2.478677 1.335260 3.944661 5.148606 14 H 5.100202 3.404154 2.114649 4.782863 6.117336 15 H 2.744338 1.098431 2.805909 3.235662 3.243833 16 H 3.235964 2.805908 1.098431 2.744494 4.011949 6 7 8 9 10 6 H 0.000000 7 H 3.120704 0.000000 8 H 2.511012 1.850797 0.000000 9 H 4.679010 4.183397 2.972851 0.000000 10 H 2.972952 5.529064 4.679032 5.199136 0.000000 11 C 3.239613 5.148620 3.759705 3.474630 2.130003 12 H 3.927347 6.117435 4.622230 4.286428 2.464821 13 C 3.759592 4.781665 3.239661 2.130003 3.474630 14 H 4.621979 5.610338 3.927399 2.464821 4.286428 15 H 2.424565 4.011567 3.382532 3.866557 1.851944 16 H 3.382802 3.243984 2.424511 1.851944 3.866556 11 12 13 14 15 11 C 0.000000 12 H 1.105305 0.000000 13 C 1.449499 2.156471 0.000000 14 H 2.156471 2.365417 1.105305 0.000000 15 H 2.143044 3.115374 2.793658 3.866134 0.000000 16 H 2.793658 3.866133 2.143043 3.115373 2.215861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579130 1.9540143 1.4515722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9296848544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000371 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000185 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) = 0.756575668182E-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=2.29D-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 -0.000702753 0.000203524 -0.000021500 2 6 0.000318426 -0.000009114 -0.000049829 3 6 0.000318344 0.000010221 -0.000049711 4 6 -0.000701954 -0.000205926 -0.000021503 5 1 0.000117655 -0.000119188 -0.000215718 6 1 -0.000230882 -0.000115632 0.000207818 7 1 0.000117278 0.000119519 -0.000215738 8 1 -0.000231253 0.000114919 0.000207808 9 1 0.000025804 0.000000660 -0.000003972 10 1 0.000025833 -0.000000568 -0.000003955 11 6 0.000409707 0.000005430 0.000077704 12 1 0.000037883 -0.000000835 0.000017927 13 6 0.000409538 -0.000004051 0.000077517 14 1 0.000037857 0.000000939 0.000017844 15 1 0.000024256 -0.000000109 -0.000012385 16 1 0.000024260 0.000000211 -0.000012308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702753 RMS 0.000204234 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 = 0.203724521 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.72140 # 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 -2.322971 0.659211 -0.342342 2 6 0 0.787713 1.505439 0.498928 3 6 0 0.792892 -1.502901 0.498656 4 6 0 -2.320778 -0.666964 -0.342252 5 1 0 -3.141356 1.251936 0.088805 6 1 0 -1.502779 1.252894 -0.771928 7 1 0 -3.137200 -1.262333 0.088976 8 1 0 -1.498628 -1.257990 -0.771757 9 1 0 0.852802 -2.598087 0.454229 10 1 0 0.843918 2.600833 0.454785 11 6 0 1.645495 0.727558 -0.165905 12 1 0 2.439782 1.186992 -0.782118 13 6 0 1.647950 -0.721951 -0.166089 14 1 0 2.443713 -1.178536 -0.782514 15 1 0 -0.023167 1.107521 1.123940 16 1 0 -0.019246 -1.107890 1.123878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.331694 0.000000 3 C 3.884663 3.008344 0.000000 4 C 1.326177 3.884538 3.331795 0.000000 5 H 1.098620 3.958541 4.820313 2.131041 0.000000 6 H 1.099871 2.631579 3.805114 2.130633 1.850891 7 H 2.131041 4.820120 3.958704 1.098620 2.514272 8 H 2.130633 3.805066 2.631538 1.099872 3.120713 9 H 4.618447 4.104285 1.097723 3.799372 5.559632 10 H 3.799275 1.097723 4.104285 4.618340 4.223254 11 C 3.972974 1.335250 2.478613 4.207982 4.822219 12 H 4.812044 2.114668 3.404137 5.127725 5.649055 13 C 4.207955 2.478612 1.335250 3.973016 5.186391 14 H 5.127606 3.404137 2.114667 4.812059 6.152998 15 H 2.764066 1.098411 2.805572 3.252311 3.288687 16 H 3.252629 2.805572 1.098410 2.764236 4.048176 6 7 8 9 10 6 H 0.000000 7 H 3.120713 0.000000 8 H 2.510887 1.850892 0.000000 9 H 4.677850 4.223478 2.971216 0.000000 10 H 2.971321 5.559421 4.677866 5.198927 0.000000 11 C 3.248827 5.186406 3.767620 3.474600 2.130010 12 H 3.943125 6.153107 4.635635 4.286477 2.464885 13 C 3.767512 4.822316 3.248864 2.130010 3.474600 14 H 4.635382 5.649169 3.943156 2.464885 4.286477 15 H 2.409295 4.047784 3.371393 3.866182 1.851914 16 H 3.371684 3.288847 2.409260 1.851914 3.866182 11 12 13 14 15 11 C 0.000000 12 H 1.105300 0.000000 13 C 1.449511 2.156514 0.000000 14 H 2.156514 2.365531 1.105300 0.000000 15 H 2.143014 3.115364 2.793523 3.866021 0.000000 16 H 2.793523 3.866021 2.143013 3.115363 2.215414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651148 1.9275452 1.4362177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7541572895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000360 -0.000001 -0.000036 Rot= 1.000000 0.000000 0.000175 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) = 0.755526661799E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=5.79D-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 -0.000668406 0.000208968 -0.000028397 2 6 0.000312587 -0.000006533 -0.000028242 3 6 0.000312519 0.000007612 -0.000028138 4 6 -0.000667543 -0.000211240 -0.000028370 5 1 0.000134647 -0.000122071 -0.000210941 6 1 -0.000242090 -0.000118923 0.000202611 7 1 0.000134251 0.000122446 -0.000210948 8 1 -0.000242481 0.000118188 0.000202612 9 1 0.000025330 0.000000531 -0.000002470 10 1 0.000025359 -0.000000441 -0.000002451 11 6 0.000379044 0.000003219 0.000061810 12 1 0.000034574 -0.000000354 0.000012747 13 6 0.000378868 -0.000001949 0.000061618 14 1 0.000034544 0.000000451 0.000012668 15 1 0.000024394 -0.000000410 -0.000007089 16 1 0.000024404 0.000000509 -0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668406 RMS 0.000196964 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 = 0.217622240 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.97082 # 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 -2.340835 0.659172 -0.343327 2 6 0 0.796258 1.505341 0.498562 3 6 0 0.801436 -1.502773 0.498293 4 6 0 -2.338638 -0.666985 -0.343236 5 1 0 -3.172967 1.251888 0.060710 6 1 0 -1.507011 1.252823 -0.746007 7 1 0 -3.168802 -1.262400 0.060882 8 1 0 -1.502851 -1.257925 -0.745834 9 1 0 0.861032 -2.597969 0.453700 10 1 0 0.852157 2.600743 0.454261 11 6 0 1.655536 0.727580 -0.164460 12 1 0 2.450899 1.187068 -0.779236 13 6 0 1.657985 -0.721940 -0.164649 14 1 0 2.454813 -1.178577 -0.779652 15 1 0 -0.015257 1.107317 1.122641 16 1 0 -0.011325 -1.107657 1.122597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.356505 0.000000 3 C 3.905918 3.008118 0.000000 4 C 1.326159 3.905790 3.356602 0.000000 5 H 1.098636 4.001337 4.855462 2.131045 0.000000 6 H 1.099925 2.630164 3.804013 2.130608 1.851000 7 H 2.131045 4.855270 4.001487 1.098636 2.514291 8 H 2.130608 3.803953 2.630121 1.099925 3.120731 9 H 4.636396 4.104066 1.097722 3.821216 5.590079 10 H 3.821131 1.097722 4.104066 4.636294 4.263322 11 C 4.000956 1.335241 2.478549 4.234406 4.862102 12 H 4.840393 2.114687 3.404123 5.154345 5.686614 13 C 4.234378 2.478549 1.335241 4.000988 5.223493 14 H 5.154216 3.404123 2.114687 4.840388 6.187510 15 H 2.785356 1.098387 2.805240 3.270328 3.334625 16 H 3.270663 2.805239 1.098387 2.785542 4.085466 6 7 8 9 10 6 H 0.000000 7 H 3.120731 0.000000 8 H 2.510751 1.851001 0.000000 9 H 4.677127 4.263521 2.970276 0.000000 10 H 2.970389 5.589878 4.677137 5.198719 0.000000 11 C 3.258187 5.223508 3.775663 3.474569 2.130017 12 H 3.958596 6.187627 4.648789 4.286526 2.464948 13 C 3.775562 4.862184 3.258211 2.130017 3.474569 14 H 4.648536 5.686701 3.958603 2.464948 4.286526 15 H 2.395485 4.085062 3.361325 3.865813 1.851880 16 H 3.361640 3.334793 2.395467 1.851880 3.865813 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449522 2.156557 0.000000 14 H 2.156558 2.365648 1.105297 0.000000 15 H 2.142984 3.115353 2.793392 3.865913 0.000000 16 H 2.793392 3.865913 2.142984 3.115353 2.214978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3713552 1.9015986 1.4211849 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5786190178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000348 -0.000001 -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) = 0.754528271843E-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=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-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=5.79D-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 -0.000633455 0.000218216 -0.000033953 2 6 0.000305771 -0.000004501 -0.000008575 3 6 0.000305720 0.000005549 -0.000008474 4 6 -0.000632514 -0.000220359 -0.000033896 5 1 0.000155652 -0.000127189 -0.000208138 6 1 -0.000257204 -0.000124378 0.000199427 7 1 0.000155229 0.000127620 -0.000208132 8 1 -0.000257624 0.000123607 0.000199439 9 1 0.000024751 0.000000432 -0.000001091 10 1 0.000024781 -0.000000343 -0.000001068 11 6 0.000348780 0.000001553 0.000046696 12 1 0.000031080 -0.000000016 0.000008114 13 6 0.000348594 -0.000000391 0.000046493 14 1 0.000031041 0.000000106 0.000008035 15 1 0.000024688 -0.000000589 -0.000002473 16 1 0.000024710 0.000000683 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633455 RMS 0.000190900 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 = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236358605 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.22023 # 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 -2.358601 0.659134 -0.344505 2 6 0 0.805062 1.505245 0.498697 3 6 0 0.810239 -1.502647 0.498430 4 6 0 -2.356398 -0.667007 -0.344412 5 1 0 -3.203918 1.251848 0.031230 6 1 0 -1.511669 1.252745 -0.719063 7 1 0 -3.199743 -1.262473 0.031406 8 1 0 -1.507498 -1.257853 -0.718886 9 1 0 0.869477 -2.597852 0.453606 10 1 0 0.860612 2.600655 0.454175 11 6 0 1.665191 0.727601 -0.163344 12 1 0 2.461028 1.187143 -0.777461 13 6 0 1.667634 -0.721929 -0.163540 14 1 0 2.464922 -1.178621 -0.777900 15 1 0 -0.006477 1.107122 1.122637 16 1 0 -0.002532 -1.107431 1.122614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381664 0.000000 3 C 3.927516 3.007897 0.000000 4 C 1.326143 3.927383 3.381755 0.000000 5 H 1.098658 4.044088 4.890703 2.131057 0.000000 6 H 1.099982 2.629436 3.803384 2.130582 1.851121 7 H 2.131057 4.890509 4.044223 1.098658 2.514325 8 H 2.130582 3.803308 2.629389 1.099983 3.120756 9 H 4.654613 4.103850 1.097721 3.843340 5.620599 10 H 3.843270 1.097721 4.103850 4.654516 4.303321 11 C 4.028450 1.335234 2.478487 4.260387 4.901114 12 H 4.867758 2.114708 3.404111 5.180058 5.722742 13 C 4.260358 2.478486 1.335234 4.028470 5.259825 14 H 5.179918 3.404111 2.114708 4.867730 6.220741 15 H 2.808146 1.098362 2.804916 3.289665 3.381677 16 H 3.290023 2.804916 1.098361 2.808349 4.123856 6 7 8 9 10 6 H 0.000000 7 H 3.120756 0.000000 8 H 2.510601 1.851122 0.000000 9 H 4.676762 4.303491 2.969906 0.000000 10 H 2.970028 5.620407 4.676762 5.198515 0.000000 11 C 3.267574 5.259839 3.783730 3.474540 2.130026 12 H 3.973667 6.220869 4.661613 4.286577 2.465010 13 C 3.783637 4.901178 3.267581 2.130026 3.474539 14 H 4.661360 5.722800 3.973649 2.465010 4.286577 15 H 2.382995 4.123434 3.352220 3.865453 1.851844 16 H 3.352565 3.381853 2.382996 1.851844 3.865453 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449533 2.156601 0.000000 14 H 2.156602 2.365767 1.105294 0.000000 15 H 2.142956 3.115342 2.793265 3.865809 0.000000 16 H 2.793265 3.865809 2.142955 3.115342 2.214556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765970 1.8762537 1.4065175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4037861600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000335 -0.000001 -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) = 0.753577835841E-01 A.U. after 10 cycles NFock= 9 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=1.55D-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=5.79D-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=7.19D-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 -0.000598194 0.000230545 -0.000038439 2 6 0.000298279 -0.000003107 0.000009393 3 6 0.000298241 0.000004121 0.000009481 4 6 -0.000597165 -0.000232555 -0.000038362 5 1 0.000180213 -0.000134121 -0.000206209 6 1 -0.000275806 -0.000131580 0.000197158 7 1 0.000179749 0.000134615 -0.000206192 8 1 -0.000276267 0.000130768 0.000197181 9 1 0.000024099 0.000000369 0.000000206 10 1 0.000024126 -0.000000282 0.000000224 11 6 0.000318903 0.000000468 0.000032398 12 1 0.000027348 0.000000171 0.000004046 13 6 0.000318705 0.000000587 0.000032188 14 1 0.000027303 -0.000000089 0.000003975 15 1 0.000025219 -0.000000631 0.000001448 16 1 0.000025249 0.000000721 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598194 RMS 0.000186109 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.259525268 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.46964 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376208 0.659097 -0.345867 2 6 0 0.814102 1.505153 0.499341 3 6 0 0.819278 -1.502524 0.499077 4 6 0 -2.374000 -0.667029 -0.345771 5 1 0 -3.234109 1.251818 0.000240 6 1 0 -1.516734 1.252657 -0.690957 7 1 0 -3.229922 -1.262555 0.000421 8 1 0 -1.512551 -1.257772 -0.690774 9 1 0 0.878116 -2.597737 0.453961 10 1 0 0.869262 2.600570 0.454537 11 6 0 1.674420 0.727621 -0.162578 12 1 0 2.470114 1.187217 -0.776836 13 6 0 1.676857 -0.721919 -0.162779 14 1 0 2.473989 -1.178666 -0.777298 15 1 0 0.003162 1.106937 1.123952 16 1 0 0.007120 -1.107212 1.123949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.407090 0.000000 3 C 3.949388 3.007681 0.000000 4 C 1.326129 3.949251 3.407175 0.000000 5 H 1.098682 4.086722 4.925971 2.131077 0.000000 6 H 1.100044 2.629326 3.803177 2.130552 1.851252 7 H 2.131077 4.925774 4.086840 1.098682 2.514377 8 H 2.130552 3.803083 2.629273 1.100044 3.120786 9 H 4.673042 4.103640 1.097720 3.865677 5.651136 10 H 3.865623 1.097720 4.103640 4.672948 4.343175 11 C 4.055352 1.335230 2.478427 4.285826 4.939124 12 H 4.894025 2.114730 3.404102 5.204755 5.757272 13 C 4.285798 2.478426 1.335230 4.055359 5.295263 14 H 5.204605 3.404102 2.114730 4.893974 6.252536 15 H 2.832372 1.098335 2.804604 3.310278 3.429816 16 H 3.310658 2.804604 1.098335 2.832590 4.163329 6 7 8 9 10 6 H 0.000000 7 H 3.120786 0.000000 8 H 2.510433 1.851252 0.000000 9 H 4.676717 4.343315 2.970052 0.000000 10 H 2.970185 5.650952 4.676705 5.198315 0.000000 11 C 3.276936 5.295274 3.791775 3.474511 2.130035 12 H 3.988309 6.252672 4.674077 4.286629 2.465071 13 C 3.791694 4.939170 3.276926 2.130035 3.474511 14 H 4.673826 5.757298 3.988263 2.465071 4.286629 15 H 2.371753 4.162888 3.344019 3.865106 1.851806 16 H 3.344398 3.429998 2.371769 1.851806 3.865107 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449542 2.156646 0.000000 14 H 2.156646 2.365885 1.105292 0.000000 15 H 2.142929 3.115332 2.793143 3.865711 0.000000 16 H 2.793144 3.865711 2.142929 3.115331 2.214152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3807963 1.8515773 1.3922552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2302615817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000320 -0.000001 -0.000007 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752673075198E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-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 -0.000562687 0.000245305 -0.000041993 2 6 0.000290190 -0.000002447 0.000025582 3 6 0.000290165 0.000003431 0.000025669 4 6 -0.000561574 -0.000247183 -0.000041890 5 1 0.000207842 -0.000142487 -0.000204173 6 1 -0.000297421 -0.000140162 0.000194848 7 1 0.000207341 0.000143064 -0.000204150 8 1 -0.000297919 0.000139290 0.000194875 9 1 0.000023373 0.000000345 0.000001411 10 1 0.000023403 -0.000000261 0.000001434 11 6 0.000289387 0.000000021 0.000019092 12 1 0.000023324 0.000000192 0.000000598 13 6 0.000289189 0.000000924 0.000018878 14 1 0.000023266 -0.000000117 0.000000532 15 1 0.000026038 -0.000000526 0.000004617 16 1 0.000026084 0.000000612 0.000004668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562687 RMS 0.000182615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.288796792 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.71904 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393600 0.659062 -0.347402 2 6 0 0.823356 1.505064 0.500498 3 6 0 0.828532 -1.502404 0.500237 4 6 0 -2.391384 -0.667052 -0.347303 5 1 0 -3.263405 1.251799 -0.032342 6 1 0 -1.522229 1.252559 -0.661590 7 1 0 -3.259203 -1.262645 -0.032155 8 1 0 -1.518032 -1.257680 -0.661399 9 1 0 0.886930 -2.597626 0.454773 10 1 0 0.878086 2.600488 0.455358 11 6 0 1.683186 0.727640 -0.162174 12 1 0 2.478112 1.187288 -0.777384 13 6 0 1.685617 -0.721909 -0.162382 14 1 0 2.481965 -1.178712 -0.777873 15 1 0 0.013639 1.106762 1.126591 16 1 0 0.017612 -1.107001 1.126611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.432704 0.000000 3 C 3.971468 3.007472 0.000000 4 C 1.326115 3.971322 3.432782 0.000000 5 H 1.098709 4.129125 4.961171 2.131105 0.000000 6 H 1.100109 2.629824 3.803385 2.130519 1.851390 7 H 2.131105 4.960969 4.129225 1.098709 2.514448 8 H 2.130519 3.803269 2.629762 1.100109 3.120821 9 H 4.691628 4.103437 1.097720 3.888159 5.681604 10 H 3.888122 1.097720 4.103437 4.691537 4.382780 11 C 4.081568 1.335227 2.478369 4.310633 4.975978 12 H 4.919094 2.114753 3.404096 5.228339 5.790014 13 C 4.310606 2.478369 1.335227 4.081561 5.329658 14 H 5.228178 3.404096 2.114753 4.919015 6.282712 15 H 2.857952 1.098308 2.804303 3.332103 3.478962 16 H 3.332512 2.804304 1.098307 2.858188 4.203830 6 7 8 9 10 6 H 0.000000 7 H 3.120820 0.000000 8 H 2.510242 1.851391 0.000000 9 H 4.676990 4.382886 2.970714 0.000000 10 H 2.970859 5.681429 4.676964 5.198121 0.000000 11 C 3.286281 5.329667 3.799805 3.474484 2.130046 12 H 4.002549 6.282859 4.686202 4.286682 2.465131 13 C 3.799738 4.976002 3.286250 2.130046 3.474483 14 H 4.685955 5.790004 4.002472 2.465130 4.286682 15 H 2.361723 4.203364 3.336691 3.864772 1.851768 16 H 3.337109 3.479149 2.361756 1.851767 3.864773 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449551 2.156690 0.000000 14 H 2.156690 2.366004 1.105291 0.000000 15 H 2.142904 3.115323 2.793027 3.865619 0.000000 16 H 2.793028 3.865620 2.142904 3.115322 2.213766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839103 1.8276271 1.3784334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0585666797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 0.000145 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) = 0.751812311727E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-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 -0.000526837 0.000261929 -0.000044604 2 6 0.000281399 -0.000002600 0.000039730 3 6 0.000281382 0.000003553 0.000039812 4 6 -0.000525624 -0.000263676 -0.000044480 5 1 0.000238066 -0.000151976 -0.000201179 6 1 -0.000321536 -0.000149790 0.000191654 7 1 0.000237515 0.000152636 -0.000201150 8 1 -0.000322083 0.000148855 0.000191686 9 1 0.000022571 0.000000365 0.000002522 10 1 0.000022600 -0.000000283 0.000002542 11 6 0.000260244 0.000000271 0.000007031 12 1 0.000018996 0.000000038 -0.000002144 13 6 0.000260040 0.000000565 0.000006813 14 1 0.000018924 0.000000029 -0.000002200 15 1 0.000027141 -0.000000269 0.000006964 16 1 0.000027203 0.000000351 0.000007002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526837 RMS 0.000180386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 21 Maximum DWI gradient std dev = 0.338111798 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.96844 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410722 0.659028 -0.349099 2 6 0 0.832797 1.504978 0.502162 3 6 0 0.837972 -1.502287 0.501903 4 6 0 -2.408498 -0.667074 -0.348995 5 1 0 -3.291643 1.251792 -0.066555 6 1 0 -1.528212 1.252449 -0.630905 7 1 0 -3.287425 -1.262745 -0.066358 8 1 0 -1.524000 -1.257575 -0.630706 9 1 0 0.895898 -2.597517 0.456048 10 1 0 0.887065 2.600409 0.456642 11 6 0 1.691461 0.727657 -0.162138 12 1 0 2.484995 1.187358 -0.779103 13 6 0 1.693885 -0.721900 -0.162354 14 1 0 2.488825 -1.178761 -0.779619 15 1 0 0.024919 1.106596 1.130528 16 1 0 0.028910 -1.106797 1.130570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.458424 0.000000 3 C 3.993683 3.007270 0.000000 4 C 1.326104 3.993529 3.458494 0.000000 5 H 1.098736 4.171156 4.996180 2.131141 0.000000 6 H 1.100176 2.630965 3.804031 2.130480 1.851534 7 H 2.131141 4.995972 4.171235 1.098736 2.514541 8 H 2.130480 3.803890 2.630893 1.100177 3.120857 9 H 4.710316 4.103239 1.097719 3.910721 5.711899 10 H 3.910701 1.097719 4.103240 4.710227 4.422002 11 C 4.107015 1.335226 2.478315 4.334726 5.011504 12 H 4.942882 2.114777 3.404093 5.250732 5.820775 13 C 4.334702 2.478314 1.335226 4.106993 5.362847 14 H 5.250560 3.404093 2.114777 4.942776 6.311090 15 H 2.884781 1.098280 2.804014 3.355058 3.528976 16 H 3.355497 2.804015 1.098279 2.885035 4.245246 6 7 8 9 10 6 H 0.000000 7 H 3.120856 0.000000 8 H 2.510027 1.851535 0.000000 9 H 4.677607 4.422071 2.971932 0.000000 10 H 2.972090 5.711730 4.677563 5.197934 0.000000 11 C 3.295670 5.362852 3.807872 3.474457 2.130057 12 H 4.016470 6.311247 4.698059 4.286736 2.465189 13 C 3.807821 5.011505 3.295616 2.130057 3.474457 14 H 4.697817 5.820727 4.016360 2.465189 4.286735 15 H 2.352899 4.244754 3.330224 3.864450 1.851728 16 H 3.330685 3.529169 2.352946 1.851728 3.864452 11 12 13 14 15 11 C 0.000000 12 H 1.105290 0.000000 13 C 1.449559 2.156734 0.000000 14 H 2.156734 2.366122 1.105290 0.000000 15 H 2.142882 3.115315 2.792917 3.865533 0.000000 16 H 2.792918 3.865534 2.142882 3.115314 2.213396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859095 1.8044498 1.3650818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8891490004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 0.000139 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) = 0.750994707316E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-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 -0.000490455 0.000279849 -0.000046218 2 6 0.000271668 -0.000003581 0.000051474 3 6 0.000271658 0.000004502 0.000051555 4 6 -0.000489146 -0.000281462 -0.000046074 5 1 0.000270308 -0.000162257 -0.000196431 6 1 -0.000347528 -0.000160135 0.000186809 7 1 0.000269708 0.000163013 -0.000196398 8 1 -0.000348124 0.000159126 0.000186843 9 1 0.000021674 0.000000425 0.000003512 10 1 0.000021706 -0.000000346 0.000003533 11 6 0.000231507 0.000001230 -0.000003511 12 1 0.000014405 -0.000000289 -0.000004101 13 6 0.000231302 -0.000000502 -0.000003732 14 1 0.000014317 0.000000347 -0.000004149 15 1 0.000028460 0.000000132 0.000008430 16 1 0.000028540 -0.000000052 0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490455 RMS 0.000179319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.373982661 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.21784 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427530 0.658995 -0.350943 2 6 0 0.842396 1.504896 0.504313 3 6 0 0.847572 -1.502173 0.504057 4 6 0 -2.425297 -0.667096 -0.350833 5 1 0 -3.318648 1.251796 -0.102390 6 1 0 -1.534770 1.252326 -0.598884 7 1 0 -3.314412 -1.262855 -0.102183 8 1 0 -1.530540 -1.257457 -0.598674 9 1 0 0.904999 -2.597410 0.457777 10 1 0 0.896178 2.600333 0.458382 11 6 0 1.699226 0.727673 -0.162467 12 1 0 2.490760 1.187426 -0.781959 13 6 0 1.701643 -0.721891 -0.162691 14 1 0 2.494565 -1.178810 -0.782504 15 1 0 0.036951 1.106438 1.135700 16 1 0 0.040961 -1.106599 1.135767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.484168 0.000000 3 C 4.015964 3.007074 0.000000 4 C 1.326093 4.015799 3.484230 0.000000 5 H 1.098764 4.212652 5.030856 2.131185 0.000000 6 H 1.100245 2.632822 3.805167 2.130434 1.851682 7 H 2.131185 5.030640 4.212708 1.098763 2.514655 8 H 2.130434 3.804996 2.632739 1.100245 3.120894 9 H 4.729055 4.103048 1.097718 3.933298 5.741896 10 H 3.933299 1.097718 4.103048 4.728966 4.460692 11 C 4.131629 1.335226 2.478262 4.358045 5.045530 12 H 4.965339 2.114802 3.404092 5.271882 5.849374 13 C 4.358022 2.478262 1.335226 4.131589 5.394664 14 H 5.271697 3.404092 2.114802 4.965201 6.337495 15 H 2.912727 1.098253 2.803735 3.379034 3.579670 16 H 3.379509 2.803737 1.098252 2.913000 4.287428 6 7 8 9 10 6 H 0.000000 7 H 3.120893 0.000000 8 H 2.509786 1.851683 0.000000 9 H 4.678619 4.460720 2.973788 0.000000 10 H 2.973960 5.741735 4.678554 5.197751 0.000000 11 C 3.305216 5.394664 3.816072 3.474432 2.130069 12 H 4.030213 6.337664 4.709766 4.286790 2.465247 13 C 3.816041 5.045504 3.305135 2.130069 3.474432 14 H 4.709530 5.849283 4.030067 2.465247 4.286789 15 H 2.345287 4.286903 3.324617 3.864141 1.851689 16 H 3.325127 3.579869 2.345349 1.851688 3.864142 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449566 2.156777 0.000000 14 H 2.156777 2.366239 1.105291 0.000000 15 H 2.142862 3.115309 2.792813 3.865453 0.000000 16 H 2.792814 3.865454 2.142862 3.115309 2.213041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867808 1.7820794 1.3522219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7223641595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000270 0.000000 0.000025 Rot= 1.000000 0.000000 0.000133 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) = 0.750220491612E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-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 -0.000453306 0.000298515 -0.000046749 2 6 0.000260651 -0.000005324 0.000060425 3 6 0.000260644 0.000006215 0.000060506 4 6 -0.000451891 -0.000299996 -0.000046583 5 1 0.000303932 -0.000173029 -0.000189225 6 1 -0.000374704 -0.000170871 0.000179633 7 1 0.000303277 0.000173882 -0.000189189 8 1 -0.000375354 0.000169788 0.000179668 9 1 0.000020658 0.000000521 0.000004341 10 1 0.000020693 -0.000000444 0.000004363 11 6 0.000203305 0.000002848 -0.000012233 12 1 0.000009642 -0.000000769 -0.000005239 13 6 0.000203092 -0.000002232 -0.000012462 14 1 0.000009532 0.000000820 -0.000005277 15 1 0.000029862 0.000000650 0.000009002 16 1 0.000029967 -0.000000573 0.000009019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453306 RMS 0.000179257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.412636338 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.46723 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443989 0.658964 -0.352914 2 6 0 0.852124 1.504817 0.506920 3 6 0 0.857301 -1.502062 0.506666 4 6 0 -2.441744 -0.667119 -0.352798 5 1 0 -3.344240 1.251812 -0.139797 6 1 0 -1.542013 1.252191 -0.565544 7 1 0 -3.339983 -1.262974 -0.139578 8 1 0 -1.537763 -1.257326 -0.565321 9 1 0 0.914213 -2.597306 0.459943 10 1 0 0.905404 2.600260 0.460560 11 6 0 1.706477 0.727688 -0.163145 12 1 0 2.495430 1.187491 -0.785885 13 6 0 1.708885 -0.721883 -0.163378 14 1 0 2.499204 -1.178861 -0.786465 15 1 0 0.049669 1.106289 1.142012 16 1 0 0.053702 -1.106408 1.142108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.509863 0.000000 3 C 4.038245 3.006884 0.000000 4 C 1.326085 4.038067 3.509915 0.000000 5 H 1.098790 4.253437 5.065045 2.131236 0.000000 6 H 1.100313 2.635506 3.806869 2.130382 1.851832 7 H 2.131235 5.064819 4.253468 1.098790 2.514790 8 H 2.130382 3.806665 2.635410 1.100314 3.120930 9 H 4.747794 4.102862 1.097717 3.955833 5.771466 10 H 3.955857 1.097717 4.102863 4.747706 4.498690 11 C 4.155370 1.335228 2.478212 4.380547 5.077892 12 H 4.986447 2.114827 3.404093 5.291770 5.875654 13 C 4.380528 2.478211 1.335228 4.155310 5.424952 14 H 5.291571 3.404093 2.114827 4.986273 6.361776 15 H 2.941637 1.098226 2.803467 3.403905 3.630817 16 H 3.404421 2.803469 1.098226 2.941933 4.330184 6 7 8 9 10 6 H 0.000000 7 H 3.120929 0.000000 8 H 2.509520 1.851833 0.000000 9 H 4.680096 4.498672 2.976391 0.000000 10 H 2.976581 5.771313 4.680007 5.197574 0.000000 11 C 3.315074 5.424947 3.824542 3.474408 2.130081 12 H 4.043969 6.361960 4.721485 4.286843 2.465303 13 C 3.824532 5.077836 3.314964 2.130081 3.474408 14 H 4.721256 5.875512 4.043781 2.465303 4.286843 15 H 2.338908 4.329621 3.319880 3.863841 1.851650 16 H 3.320448 3.631023 2.338985 1.851650 3.863844 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449573 2.156821 0.000000 14 H 2.156821 2.366355 1.105292 0.000000 15 H 2.142844 3.115305 2.792714 3.865379 0.000000 16 H 2.792715 3.865380 2.142845 3.115305 2.212700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865306 1.7605338 1.3398651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5584511083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 0.000128 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) = 0.749491139186E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-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 -0.000415152 0.000317396 -0.000046116 2 6 0.000247944 -0.000007688 0.000066231 3 6 0.000247935 0.000008545 0.000066309 4 6 -0.000413625 -0.000318742 -0.000045929 5 1 0.000338221 -0.000183988 -0.000178947 6 1 -0.000402291 -0.000181687 0.000169553 7 1 0.000337505 0.000184939 -0.000178911 8 1 -0.000403001 0.000180529 0.000169588 9 1 0.000019500 0.000000642 0.000004976 10 1 0.000019537 -0.000000567 0.000004995 11 6 0.000175804 0.000005016 -0.000018896 12 1 0.000004857 -0.000001371 -0.000005556 13 6 0.000175585 -0.000004511 -0.000019130 14 1 0.000004723 0.000001415 -0.000005578 15 1 0.000031164 0.000001248 0.000008707 16 1 0.000031294 -0.000001176 0.000008704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415152 RMS 0.000179997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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 25 Maximum DWI gradient std dev = 0.454061686 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.71661 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460076 0.658934 -0.354992 2 6 0 0.861952 1.504741 0.509940 3 6 0 0.867130 -1.501954 0.509689 4 6 0 -2.457819 -0.667141 -0.354868 5 1 0 -3.368247 1.251840 -0.178687 6 1 0 -1.550075 1.252044 -0.530939 7 1 0 -3.363967 -1.263101 -0.178453 8 1 0 -1.545802 -1.257182 -0.530701 9 1 0 0.923520 -2.597205 0.462519 10 1 0 0.914726 2.600188 0.463148 11 6 0 1.713220 0.727702 -0.164149 12 1 0 2.499050 1.187554 -0.790792 13 6 0 1.715619 -0.721875 -0.164391 14 1 0 2.502793 -1.178913 -0.791407 15 1 0 0.062995 1.106146 1.149342 16 1 0 0.067053 -1.106222 1.149468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.535444 0.000000 3 C 4.060469 3.006699 0.000000 4 C 1.326077 4.060276 3.535485 0.000000 5 H 1.098815 4.293338 5.098594 2.131293 0.000000 6 H 1.100381 2.639159 3.809237 2.130322 1.851980 7 H 2.131292 5.098355 4.293340 1.098815 2.514945 8 H 2.130322 3.808994 2.639046 1.100382 3.120963 9 H 4.766496 4.102682 1.097716 3.978281 5.800479 10 H 3.978329 1.097716 4.102682 4.766408 4.535840 11 C 4.178223 1.335231 2.478163 4.402218 5.108448 12 H 5.006225 2.114853 3.404096 5.310412 5.899490 13 C 4.402203 2.478162 1.335231 4.178141 5.453572 14 H 5.310198 3.404095 2.114853 5.006011 6.383815 15 H 2.971347 1.098200 2.803207 3.429533 3.682161 16 H 3.430095 2.803210 1.098200 2.971665 4.373298 6 7 8 9 10 6 H 0.000000 7 H 3.120962 0.000000 8 H 2.509229 1.851981 0.000000 9 H 4.682131 4.535771 2.979883 0.000000 10 H 2.980092 5.800333 4.682012 5.197401 0.000000 11 C 3.325442 5.453561 3.833452 3.474384 2.130094 12 H 4.057967 6.384014 4.733415 4.286897 2.465357 13 C 3.833467 5.108357 3.325298 2.130094 3.474384 14 H 4.733195 5.899294 4.057735 2.465357 4.286896 15 H 2.333801 4.372692 3.316036 3.863552 1.851613 16 H 3.316668 3.682374 2.333894 1.851612 3.863555 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449579 2.156864 0.000000 14 H 2.156864 2.366471 1.105294 0.000000 15 H 2.142830 3.115303 2.792619 3.865309 0.000000 16 H 2.792621 3.865311 2.142830 3.115303 2.212371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851845 1.7398124 1.3280112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3975049192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000235 0.000000 0.000044 Rot= 1.000000 0.000000 0.000124 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) = 0.748809469897E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-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 -0.000375760 0.000335964 -0.000044244 2 6 0.000233103 -0.000010467 0.000068601 3 6 0.000233088 0.000011286 0.000068678 4 6 -0.000374130 -0.000337172 -0.000044036 5 1 0.000372359 -0.000194828 -0.000165110 6 1 -0.000429452 -0.000192278 0.000156112 7 1 0.000371586 0.000195883 -0.000165076 8 1 -0.000430214 0.000191039 0.000156143 9 1 0.000018174 0.000000776 0.000005377 10 1 0.000018215 -0.000000705 0.000005397 11 6 0.000149250 0.000007567 -0.000023305 12 1 0.000000238 -0.000002046 -0.000005079 13 6 0.000149027 -0.000007170 -0.000023542 14 1 0.000000080 0.000002084 -0.000005088 15 1 0.000032139 0.000001880 0.000007596 16 1 0.000032294 -0.000001812 0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430214 RMS 0.000181310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000653 at pt 25 Maximum DWI gradient std dev = 0.497803856 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459637 0.658935 -0.354849 2 6 0 0.861728 1.504742 0.509862 3 6 0 0.866906 -1.501956 0.509611 4 6 0 -2.457380 -0.667141 -0.354726 5 1 0 -3.367478 1.251829 -0.180800 6 1 0 -1.549987 1.252048 -0.528612 7 1 0 -3.363198 -1.263089 -0.180566 8 1 0 -1.545715 -1.257185 -0.528375 9 1 0 0.923258 -2.597207 0.462402 10 1 0 0.914463 2.600189 0.463032 11 6 0 1.712991 0.727702 -0.164213 12 1 0 2.498796 1.187553 -0.790868 13 6 0 1.715390 -0.721876 -0.164455 14 1 0 2.502539 -1.178914 -0.791482 15 1 0 0.062830 1.106141 1.149314 16 1 0 0.066887 -1.106218 1.149439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.534768 0.000000 3 C 4.059881 3.006703 0.000000 4 C 1.326078 4.059688 3.534809 0.000000 5 H 1.098176 4.292687 5.098039 2.130956 0.000000 6 H 1.099745 2.637926 3.808388 2.129996 1.850471 7 H 2.130956 5.097801 4.292689 1.098176 2.514922 8 H 2.129996 3.808144 2.637815 1.099746 3.120061 9 H 4.765957 4.102685 1.097715 3.977634 5.799931 10 H 3.977681 1.097715 4.102685 4.765868 4.535153 11 C 4.177546 1.335222 2.478159 4.401577 5.107460 12 H 5.005557 2.114828 3.404082 5.309783 5.898260 13 C 4.401561 2.478158 1.335222 4.177465 5.452644 14 H 5.309570 3.404081 2.114828 5.005344 6.382675 15 H 2.970748 1.098189 2.803200 3.429012 3.682043 16 H 3.429573 2.803202 1.098189 2.971065 4.373189 6 7 8 9 10 6 H 0.000000 7 H 3.120061 0.000000 8 H 2.509237 1.850473 0.000000 9 H 4.681433 4.535083 2.978779 0.000000 10 H 2.978986 5.799786 4.681314 5.197404 0.000000 11 C 3.324869 5.452633 3.832956 3.474384 2.130092 12 H 4.057780 6.382874 4.733256 4.286889 2.465343 13 C 3.832972 5.107370 3.324726 2.130092 3.474383 14 H 4.733038 5.898065 4.057550 2.465342 4.286888 15 H 2.331932 4.372585 3.314720 3.863544 1.851605 16 H 3.315352 3.682255 2.332024 1.851604 3.863547 11 12 13 14 15 11 C 0.000000 12 H 1.105283 0.000000 13 C 1.449579 2.156858 0.000000 14 H 2.156858 2.366470 1.105283 0.000000 15 H 2.142802 3.115263 2.792596 3.865274 0.000000 16 H 2.792597 3.865276 2.142802 3.115263 2.212363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3854027 1.7404226 1.3283459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4065493637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000007 0.000000 0.000001 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) = 0.748795898746E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377641 0.000000159 -0.000049928 2 6 0.000234528 -0.000001788 0.000076043 3 6 0.000234553 0.000002549 0.000076116 4 6 -0.000377326 -0.000001373 -0.000049724 5 1 -0.000044692 -0.000000512 -0.000081428 6 1 -0.000018465 -0.000000819 0.000072682 7 1 -0.000044645 0.000000322 -0.000081398 8 1 -0.000018420 0.000000807 0.000072714 9 1 0.000018635 0.000000201 0.000005484 10 1 0.000018669 -0.000000141 0.000005519 11 6 0.000154147 0.000000327 -0.000027745 12 1 0.000006172 0.000000120 -0.000010719 13 6 0.000153911 0.000000163 -0.000027999 14 1 0.000006097 -0.000000102 -0.000010804 15 1 0.000027207 -0.000000279 0.000015556 16 1 0.000027269 0.000000367 0.000015631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377641 RMS 0.000101252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000133 Magnitude of corrector gradient = 0.0007030927 Magnitude of analytic gradient = 0.0007014952 Magnitude of difference = 0.0000055725 Angle between gradients (degrees)= 0.4355 Pt 81 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 95 Maximum DWI gradient std dev = 0.794686866 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 13.96598 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475762 0.658906 -0.357118 2 6 0 0.871822 1.504667 0.513277 3 6 0 0.877000 -1.501848 0.513030 4 6 0 -2.473491 -0.667163 -0.356985 5 1 0 -3.390508 1.251878 -0.219082 6 1 0 -1.559061 1.251889 -0.494941 7 1 0 -3.386200 -1.263237 -0.218830 8 1 0 -1.554762 -1.257030 -0.494685 9 1 0 0.932869 -2.597106 0.465417 10 1 0 0.924092 2.600120 0.466063 11 6 0 1.719489 0.727715 -0.165438 12 1 0 2.501743 1.187615 -0.796507 13 6 0 1.721877 -0.721868 -0.165693 14 1 0 2.505445 -1.178966 -0.797168 15 1 0 0.076780 1.106010 1.157459 16 1 0 0.080870 -1.106041 1.157623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.560788 0.000000 3 C 4.082527 3.006520 0.000000 4 C 1.326071 4.082318 3.560817 0.000000 5 H 1.098831 4.332171 5.131338 2.131351 0.000000 6 H 1.100439 2.643783 3.812279 2.130253 1.852106 7 H 2.131350 5.131084 4.332140 1.098831 2.515119 8 H 2.130253 3.811990 2.643651 1.100440 3.120984 9 H 4.785075 4.102507 1.097715 4.000539 5.828791 10 H 4.000618 1.097715 4.102507 4.784988 4.571975 11 C 4.200191 1.335234 2.478116 4.423060 5.137090 12 H 5.024754 2.114876 3.404099 5.327883 5.920825 13 C 4.423048 2.478115 1.335234 4.200083 5.480420 14 H 5.327648 3.404098 2.114876 5.024490 6.403549 15 H 3.001552 1.098175 2.802956 3.455656 3.733393 16 H 3.456276 2.802960 1.098175 3.001901 4.416510 6 7 8 9 10 6 H 0.000000 7 H 3.120983 0.000000 8 H 2.508923 1.852108 0.000000 9 H 4.684738 4.571845 2.984276 0.000000 10 H 2.984510 5.828655 4.684588 5.197233 0.000000 11 C 3.336498 5.480402 3.842959 3.474361 2.130106 12 H 4.072493 6.403770 4.745800 4.286949 2.465408 13 C 3.843003 5.136960 3.336315 2.130106 3.474361 14 H 4.745588 5.920562 4.072206 2.465407 4.286948 15 H 2.329738 4.415850 3.312924 3.863273 1.851575 16 H 3.313635 3.733619 2.329852 1.851575 3.863277 11 12 13 14 15 11 C 0.000000 12 H 1.105295 0.000000 13 C 1.449585 2.156906 0.000000 14 H 2.156906 2.366584 1.105295 0.000000 15 H 2.142815 3.115299 2.792528 3.865242 0.000000 16 H 2.792530 3.865244 2.142816 3.115300 2.212054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828652 1.7199315 1.3166611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2399922312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000225 0.000000 0.000050 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) = 0.748179215538E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000335595 0.000350704 -0.000041703 2 6 0.000216323 -0.000013058 0.000068242 3 6 0.000216298 0.000013850 0.000068316 4 6 -0.000333845 -0.000351777 -0.000041466 5 1 0.000400979 -0.000203399 -0.000146255 6 1 -0.000451044 -0.000200589 0.000137842 7 1 0.000400146 0.000204526 -0.000146222 8 1 -0.000451870 0.000199304 0.000137871 9 1 0.000016716 0.000000882 0.000005550 10 1 0.000016761 -0.000000811 0.000005563 11 6 0.000124117 0.000009995 -0.000025710 12 1 -0.000003803 -0.000002653 -0.000004202 13 6 0.000123868 -0.000009721 -0.000025964 14 1 -0.000004008 0.000002697 -0.000004177 15 1 0.000032377 0.000002390 0.000006188 16 1 0.000032580 -0.000002340 0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451870 RMS 0.000181727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000759 at pt 34 Maximum DWI gradient std dev = 0.518274392 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475290 0.658907 -0.356949 2 6 0 0.871570 1.504668 0.513170 3 6 0 0.876748 -1.501850 0.512922 4 6 0 -2.473019 -0.667163 -0.356816 5 1 0 -3.389591 1.251866 -0.221228 6 1 0 -1.559053 1.251894 -0.492529 7 1 0 -3.385284 -1.263222 -0.220976 8 1 0 -1.554755 -1.257034 -0.492274 9 1 0 0.932581 -2.597107 0.465275 10 1 0 0.923803 2.600120 0.465920 11 6 0 1.719254 0.727715 -0.165499 12 1 0 2.501503 1.187614 -0.796549 13 6 0 1.721643 -0.721869 -0.165753 14 1 0 2.505207 -1.178967 -0.797206 15 1 0 0.076564 1.106004 1.157367 16 1 0 0.080652 -1.106036 1.157528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.560040 0.000000 3 C 4.081875 3.006523 0.000000 4 C 1.326072 4.081666 3.560068 0.000000 5 H 1.098165 4.331367 5.130651 2.131000 0.000000 6 H 1.099775 2.642584 3.811452 2.129914 1.850533 7 H 2.131000 5.130399 4.331336 1.098165 2.515092 8 H 2.129913 3.811163 2.642453 1.099776 3.120044 9 H 4.784482 4.102509 1.097714 3.999829 5.828126 10 H 3.999906 1.097714 4.102509 4.784394 4.571141 11 C 4.199475 1.335222 2.478110 4.422379 5.135965 12 H 5.024067 2.114845 3.404080 5.327235 5.919469 13 C 4.422368 2.478109 1.335222 4.199367 5.479363 14 H 5.327003 3.404079 2.114845 5.023806 6.402292 15 H 3.000834 1.098161 2.802946 3.455031 3.733099 16 H 3.455647 2.802949 1.098160 3.001180 4.416249 6 7 8 9 10 6 H 0.000000 7 H 3.120044 0.000000 8 H 2.508933 1.850535 0.000000 9 H 4.684063 4.571012 2.983208 0.000000 10 H 2.983439 5.827990 4.683911 5.197234 0.000000 11 C 3.336017 5.479345 3.842544 3.474359 2.130102 12 H 4.072429 6.402511 4.745747 4.286937 2.465388 13 C 3.842589 5.135836 3.335835 2.130102 3.474358 14 H 4.745538 5.919208 4.072145 2.465387 4.286936 15 H 2.327807 4.415592 3.311565 3.863261 1.851566 16 H 3.312273 3.733322 2.327917 1.851565 3.863265 11 12 13 14 15 11 C 0.000000 12 H 1.105281 0.000000 13 C 1.449585 2.156899 0.000000 14 H 2.156898 2.366584 1.105281 0.000000 15 H 2.142780 3.115249 2.792498 3.865198 0.000000 16 H 2.792500 3.865200 2.142780 3.115249 2.212044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3831112 1.7205796 1.3170183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2495561786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748164657075E-01 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337465 0.000000712 -0.000047219 2 6 0.000216204 -0.000001825 0.000076738 3 6 0.000216231 0.000002522 0.000076814 4 6 -0.000337127 -0.000001789 -0.000047001 5 1 -0.000036880 -0.000000783 -0.000077405 6 1 -0.000019350 -0.000000993 0.000069094 7 1 -0.000036830 0.000000614 -0.000077370 8 1 -0.000019301 0.000000982 0.000069129 9 1 0.000017202 -0.000000186 0.000005635 10 1 0.000017237 0.000000243 0.000005673 11 6 0.000130704 0.000000280 -0.000031512 12 1 0.000003908 0.000000100 -0.000011289 13 6 0.000130448 0.000000130 -0.000031782 14 1 0.000003829 -0.000000089 -0.000011374 15 1 0.000025562 -0.000000366 0.000015897 16 1 0.000025627 0.000000448 0.000015972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337465 RMS 0.000091417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000152 Magnitude of corrector gradient = 0.0006351804 Magnitude of analytic gradient = 0.0006333569 Magnitude of difference = 0.0000061740 Angle between gradients (degrees)= 0.5328 Pt 82 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000818 at pt 128 Maximum DWI gradient std dev = 0.856981724 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 14.21533 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491097 0.658879 -0.359305 2 6 0 0.881749 1.504597 0.516918 3 6 0 0.886929 -1.501746 0.516674 4 6 0 -2.488809 -0.667185 -0.359161 5 1 0 -3.410890 1.251924 -0.260588 6 1 0 -1.569201 1.251724 -0.457962 7 1 0 -3.406550 -1.263378 -0.260315 8 1 0 -1.564871 -1.256867 -0.457685 9 1 0 0.942296 -2.597010 0.468644 10 1 0 0.933539 2.600054 0.469310 11 6 0 1.725318 0.727727 -0.166984 12 1 0 2.503570 1.187673 -0.802952 13 6 0 1.727693 -0.721862 -0.167254 14 1 0 2.507224 -1.179020 -0.803665 15 1 0 0.090994 1.105882 1.166279 16 1 0 0.095120 -1.105867 1.166485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.585958 0.000000 3 C 4.104473 3.006348 0.000000 4 C 1.326066 4.104243 3.585971 0.000000 5 H 1.098848 4.369794 5.163146 2.131415 0.000000 6 H 1.100496 2.649810 3.816292 2.130177 1.852235 7 H 2.131414 5.162875 4.369724 1.098847 2.515306 8 H 2.130177 3.815951 2.649653 1.100497 3.121004 9 H 4.803592 4.102338 1.097714 4.022682 5.856304 10 H 4.022797 1.097714 4.102339 4.803507 4.606980 11 C 4.221361 1.335238 2.478071 4.443150 5.163737 12 H 5.042136 2.114900 3.404103 5.344277 5.939622 13 C 4.443142 2.478070 1.335238 4.221221 5.505413 14 H 5.344019 3.404102 2.114900 5.041815 6.420941 15 H 3.032229 1.098152 2.802717 3.482257 3.784239 16 H 3.482942 2.802721 1.098151 3.032611 4.459576 6 7 8 9 10 6 H 0.000000 7 H 3.121002 0.000000 8 H 2.508594 1.852236 0.000000 9 H 4.688174 4.606779 2.989976 0.000000 10 H 2.990240 5.856179 4.687986 5.197072 0.000000 11 C 3.348597 5.505387 3.853370 3.474338 2.130117 12 H 4.087858 6.421185 4.758906 4.286999 2.465455 13 C 3.853448 5.163560 3.348366 2.130117 3.474337 14 H 4.758704 5.939282 4.087507 2.465454 4.286998 15 H 2.327160 4.458853 3.310850 3.863006 1.851540 16 H 3.311651 3.784476 2.327294 1.851539 3.863011 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449590 2.156947 0.000000 14 H 2.156947 2.366696 1.105297 0.000000 15 H 2.142804 3.115298 2.792443 3.865181 0.000000 16 H 2.792446 3.865183 2.142805 3.115299 2.211753 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3795438 1.7007971 1.3057660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0849396747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000210 0.000000 0.000057 Rot= 1.000000 0.000000 0.000105 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) = 0.747606544569E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000293747 0.000365458 -0.000037630 2 6 0.000196509 -0.000015896 0.000063757 3 6 0.000196469 0.000016648 0.000063825 4 6 -0.000291876 -0.000366388 -0.000037362 5 1 0.000429857 -0.000212127 -0.000124119 6 1 -0.000472505 -0.000208907 0.000116535 7 1 0.000428960 0.000213332 -0.000124093 8 1 -0.000473391 0.000207567 0.000116556 9 1 0.000015023 0.000000999 0.000005431 10 1 0.000015074 -0.000000932 0.000005441 11 6 0.000100347 0.000012687 -0.000025455 12 1 -0.000007470 -0.000003309 -0.000002454 13 6 0.000100086 -0.000012524 -0.000025712 14 1 -0.000007712 0.000003356 -0.000002406 15 1 0.000032069 0.000002923 0.000003886 16 1 0.000032308 -0.000002886 0.000003799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473391 RMS 0.000182792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000681 at pt 32 Maximum DWI gradient std dev = 0.576707091 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490553 0.658880 -0.359105 2 6 0 0.881449 1.504598 0.516779 3 6 0 0.886629 -1.501748 0.516534 4 6 0 -2.488265 -0.667184 -0.358961 5 1 0 -3.409797 1.251910 -0.262953 6 1 0 -1.569224 1.251733 -0.455275 7 1 0 -3.405458 -1.263361 -0.262680 8 1 0 -1.564895 -1.256874 -0.454998 9 1 0 0.941957 -2.597011 0.468468 10 1 0 0.933198 2.600055 0.469132 11 6 0 1.725057 0.727726 -0.167045 12 1 0 2.503319 1.187673 -0.802968 13 6 0 1.727432 -0.721862 -0.167313 14 1 0 2.506977 -1.179020 -0.803675 15 1 0 0.090717 1.105875 1.166133 16 1 0 0.094841 -1.105861 1.166336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.585081 0.000000 3 C 4.103708 3.006350 0.000000 4 C 1.326067 4.103478 3.585094 0.000000 5 H 1.098153 4.368825 5.162317 2.131047 0.000000 6 H 1.099804 2.648515 3.815401 2.129825 1.850594 7 H 2.131048 5.162047 4.368755 1.098153 2.515275 8 H 2.129825 3.815059 2.648360 1.099805 3.120023 9 H 4.802898 4.102340 1.097713 4.021852 5.855505 10 H 4.021965 1.097713 4.102341 4.802812 4.605980 11 C 4.220544 1.335222 2.478063 4.442374 5.162431 12 H 5.041368 2.114860 3.404079 5.343552 5.938071 13 C 4.442367 2.478062 1.335222 4.220405 5.504185 14 H 5.343297 3.404077 2.114860 5.041050 6.419503 15 H 3.031354 1.098134 2.802704 3.481494 3.783810 16 H 3.482174 2.802708 1.098134 3.031732 4.459197 6 7 8 9 10 6 H 0.000000 7 H 3.120023 0.000000 8 H 2.508610 1.850595 0.000000 9 H 4.687447 4.605781 2.988823 0.000000 10 H 2.989084 5.855380 4.687258 5.197073 0.000000 11 C 3.348126 5.504158 3.852964 3.474335 2.130111 12 H 4.087861 6.419745 4.758913 4.286984 2.465429 13 C 3.853043 5.162255 3.347897 2.130111 3.474334 14 H 4.758714 5.937733 4.087514 2.465428 4.286983 15 H 2.325004 4.458478 3.309335 3.862992 1.851529 16 H 3.310133 3.784044 2.325134 1.851528 3.862997 11 12 13 14 15 11 C 0.000000 12 H 1.105279 0.000000 13 C 1.449590 2.156938 0.000000 14 H 2.156938 2.366696 1.105279 0.000000 15 H 2.142761 3.115236 2.792407 3.865126 0.000000 16 H 2.792409 3.865129 2.142762 3.115236 2.211739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3798205 1.7015301 1.3061731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0954810780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000008 0.000000 0.000000 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) = 0.747590602128E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295687 0.000000904 -0.000043345 2 6 0.000194643 -0.000001350 0.000074417 3 6 0.000194667 0.000001976 0.000074484 4 6 -0.000295327 -0.000001840 -0.000043113 5 1 -0.000029294 -0.000000857 -0.000071805 6 1 -0.000020042 -0.000001126 0.000064169 7 1 -0.000029240 0.000000710 -0.000071768 8 1 -0.000019989 0.000001116 0.000064205 9 1 0.000015520 0.000000156 0.000005575 10 1 0.000015558 -0.000000106 0.000005612 11 6 0.000108808 0.000000239 -0.000032975 12 1 0.000002128 0.000000084 -0.000011234 13 6 0.000108540 0.000000096 -0.000033249 14 1 0.000002045 -0.000000079 -0.000011321 15 1 0.000023801 -0.000000198 0.000015137 16 1 0.000023867 0.000000275 0.000015211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295687 RMS 0.000080951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000209 Magnitude of corrector gradient = 0.0005631995 Magnitude of analytic gradient = 0.0005608439 Magnitude of difference = 0.0000080129 Angle between gradients (degrees)= 0.7808 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000720 at pt 150 Maximum DWI gradient std dev = 0.929467792 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.46467 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506096 0.658853 -0.361533 2 6 0 0.891706 1.504531 0.520796 3 6 0 0.896887 -1.501648 0.520556 4 6 0 -2.503788 -0.667207 -0.361376 5 1 0 -3.429292 1.251976 -0.303110 6 1 0 -1.580629 1.251553 -0.420060 7 1 0 -3.424914 -1.263525 -0.302812 8 1 0 -1.576261 -1.256694 -0.419758 9 1 0 0.951783 -2.596918 0.472146 10 1 0 0.943050 2.599993 0.472835 11 6 0 1.730753 0.727737 -0.168740 12 1 0 2.504648 1.187728 -0.809971 13 6 0 1.733111 -0.721855 -0.169025 14 1 0 2.508247 -1.179073 -0.810742 15 1 0 0.105530 1.105765 1.175624 16 1 0 0.109699 -1.105703 1.175878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.610919 0.000000 3 C 4.126275 3.006184 0.000000 4 C 1.326062 4.126021 3.610912 0.000000 5 H 1.098863 4.406090 5.193910 2.131482 0.000000 6 H 1.100548 2.657377 3.821382 2.130095 1.852359 7 H 2.131481 5.193618 4.405974 1.098862 2.515504 8 H 2.130095 3.820978 2.657189 1.100550 3.121019 9 H 4.822032 4.102178 1.097713 4.044689 5.882927 10 H 4.044848 1.097713 4.102179 4.821949 4.640756 11 C 4.241792 1.335241 2.478027 4.462545 5.188347 12 H 5.058494 2.114920 3.404106 5.359706 5.955895 13 C 4.462543 2.478026 1.335241 4.241615 5.528508 14 H 5.359421 3.404105 2.114921 5.058105 6.435997 15 H 3.063197 1.098128 2.802493 3.509179 3.834449 16 H 3.509940 2.802497 1.098128 3.063616 4.502279 6 7 8 9 10 6 H 0.000000 7 H 3.121017 0.000000 8 H 2.508251 1.852361 0.000000 9 H 4.692533 4.640471 2.997115 0.000000 10 H 2.997417 5.882814 4.692301 5.196919 0.000000 11 C 3.361963 5.528471 3.864883 3.474315 2.130126 12 H 4.104338 6.436268 4.772974 4.287046 2.465497 13 C 3.865001 5.188114 3.361676 2.130126 3.474314 14 H 4.772785 5.955461 4.103913 2.465496 4.287045 15 H 2.326069 4.501482 3.309816 3.862757 1.851504 16 H 3.310722 3.834700 2.326223 1.851504 3.862762 11 12 13 14 15 11 C 0.000000 12 H 1.105298 0.000000 13 C 1.449594 2.156986 0.000000 14 H 2.156986 2.366803 1.105298 0.000000 15 H 2.142794 3.115296 2.792364 3.865124 0.000000 16 H 2.792368 3.865127 2.142795 3.115297 2.211472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3753038 1.6823688 1.2952970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9321677845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000197 0.000000 0.000063 Rot= 1.000000 0.000000 0.000101 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) = 0.747097699294E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000250541 0.000379743 -0.000032305 2 6 0.000173512 -0.000018378 0.000055631 3 6 0.000173459 0.000019085 0.000055704 4 6 -0.000248558 -0.000380530 -0.000032011 5 1 0.000457452 -0.000220650 -0.000098206 6 1 -0.000492389 -0.000216894 0.000091701 7 1 0.000456493 0.000221935 -0.000098190 8 1 -0.000493331 0.000215498 0.000091712 9 1 0.000013103 0.000001090 0.000005005 10 1 0.000013163 -0.000001028 0.000005016 11 6 0.000078501 0.000015114 -0.000022784 12 1 -0.000010334 -0.000003878 -0.000000194 13 6 0.000078217 -0.000015059 -0.000023057 14 1 -0.000010619 0.000003932 -0.000000118 15 1 0.000030794 0.000003346 0.000001105 16 1 0.000031078 -0.000003327 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493331 RMS 0.000184283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 42 Maximum DWI gradient std dev = 0.689898446 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505462 0.658855 -0.361294 2 6 0 0.891349 1.504532 0.520622 3 6 0 0.896530 -1.501650 0.520381 4 6 0 -2.503154 -0.667206 -0.361137 5 1 0 -3.427989 1.251961 -0.305756 6 1 0 -1.580684 1.251565 -0.417023 7 1 0 -3.423611 -1.263506 -0.305458 8 1 0 -1.576317 -1.256706 -0.416721 9 1 0 0.951381 -2.596919 0.471930 10 1 0 0.942647 2.599993 0.472617 11 6 0 1.730456 0.727737 -0.168803 12 1 0 2.504380 1.187727 -0.809964 13 6 0 1.732816 -0.721856 -0.169087 14 1 0 2.507983 -1.179073 -0.810730 15 1 0 0.105183 1.105756 1.175422 16 1 0 0.109349 -1.105695 1.175672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.609885 0.000000 3 C 4.125371 3.006186 0.000000 4 C 1.326063 4.125118 3.609879 0.000000 5 H 1.098142 4.404926 5.192912 2.131100 0.000000 6 H 1.099830 2.655959 3.820407 2.129732 1.850653 7 H 2.131100 5.192622 4.404809 1.098142 2.515471 8 H 2.129732 3.820003 2.655773 1.099831 3.120002 9 H 4.821213 4.102179 1.097712 4.043712 5.881969 10 H 4.043869 1.097712 4.102180 4.821128 4.639559 11 C 4.240849 1.335222 2.478018 4.461649 5.186822 12 H 5.057621 2.114874 3.404078 5.358883 5.954104 13 C 4.461648 2.478017 1.335222 4.240673 5.527073 14 H 5.358601 3.404076 2.114873 5.057236 6.434336 15 H 3.062137 1.098109 2.802477 3.508252 3.833870 16 H 3.509008 2.802481 1.098108 3.062552 4.501769 6 7 8 9 10 6 H 0.000000 7 H 3.120002 0.000000 8 H 2.508275 1.850655 0.000000 9 H 4.691740 4.639276 2.995852 0.000000 10 H 2.996150 5.881856 4.691506 5.196920 0.000000 11 C 3.361497 5.527037 3.864482 3.474311 2.130119 12 H 4.104416 6.434606 4.773047 4.287028 2.465465 13 C 3.864601 5.186590 3.361212 2.130119 3.474310 14 H 4.772861 5.953674 4.103995 2.465464 4.287027 15 H 2.323637 4.500977 3.308110 3.862740 1.851492 16 H 3.309013 3.834117 2.323787 1.851491 3.862745 11 12 13 14 15 11 C 0.000000 12 H 1.105277 0.000000 13 C 1.449595 2.156975 0.000000 14 H 2.156975 2.366804 1.105277 0.000000 15 H 2.142744 3.115224 2.792322 3.865060 0.000000 16 H 2.792325 3.865063 2.142745 3.115224 2.211456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3756096 1.6832061 1.2957663 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9438472288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000010 0.000000 0.000000 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) = 0.747080291029E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252679 0.000001706 -0.000038219 2 6 0.000170294 -0.000001107 0.000068392 3 6 0.000170315 0.000001655 0.000068462 4 6 -0.000252288 -0.000002500 -0.000037973 5 1 -0.000021268 -0.000001297 -0.000064574 6 1 -0.000020821 -0.000001506 0.000057804 7 1 -0.000021212 0.000001173 -0.000064535 8 1 -0.000020766 0.000001498 0.000057843 9 1 0.000013630 0.000000131 0.000005214 10 1 0.000013672 -0.000000087 0.000005253 11 6 0.000088671 0.000000211 -0.000031993 12 1 0.000000861 0.000000063 -0.000010507 13 6 0.000088377 0.000000054 -0.000032287 14 1 0.000000770 -0.000000062 -0.000010601 15 1 0.000021187 -0.000000151 0.000013820 16 1 0.000021257 0.000000220 0.000013899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252679 RMS 0.000069859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000294 Magnitude of corrector gradient = 0.0004870344 Magnitude of analytic gradient = 0.0004839997 Magnitude of difference = 0.0000106748 Angle between gradients (degrees)= 1.2078 Pt 84 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000871 at pt 164 Maximum DWI gradient std dev = 1.019094804 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 14.71396 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520831 0.658829 -0.363779 2 6 0 0.901681 1.504471 0.524831 3 6 0 0.906864 -1.501556 0.524595 4 6 0 -2.518498 -0.667228 -0.363605 5 1 0 -3.445670 1.252031 -0.346365 6 1 0 -1.593540 1.251379 -0.381476 7 1 0 -3.441242 -1.263676 -0.346035 8 1 0 -1.589124 -1.256516 -0.381142 9 1 0 0.961333 -2.596832 0.475854 10 1 0 0.952632 2.599938 0.476571 11 6 0 1.735884 0.727746 -0.170640 12 1 0 2.505176 1.187778 -0.817358 13 6 0 1.738222 -0.721850 -0.170946 14 1 0 2.508703 -1.179125 -0.818204 15 1 0 0.120261 1.105663 1.185261 16 1 0 0.124484 -1.105553 1.185578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.635703 0.000000 3 C 4.147959 3.006032 0.000000 4 C 1.326059 4.147677 3.635671 0.000000 5 H 1.098871 4.440965 5.223539 2.131549 0.000000 6 H 1.100590 2.666754 3.827745 2.130005 1.852463 7 H 2.131548 5.223220 4.440789 1.098870 2.515710 8 H 2.130006 3.827264 2.666525 1.100592 3.121022 9 H 4.840432 4.102029 1.097712 4.066606 5.908592 10 H 4.066822 1.097712 4.102030 4.840352 4.673236 11 C 4.261652 1.335243 2.477986 4.481401 5.210974 12 H 5.074078 2.114937 3.404109 5.374405 5.969801 13 C 4.481405 2.477985 1.335244 4.261427 5.549748 14 H 5.374085 3.404107 2.114937 5.073602 6.448852 15 H 3.094278 1.098105 2.802288 3.536266 3.883705 16 H 3.537124 2.802293 1.098105 3.094745 4.544342 6 7 8 9 10 6 H 0.000000 7 H 3.121020 0.000000 8 H 2.507899 1.852465 0.000000 9 H 4.697991 4.672844 3.005947 0.000000 10 H 3.006301 5.908496 4.697705 5.196777 0.000000 11 C 3.376937 5.549699 3.877793 3.474292 2.130133 12 H 4.122318 6.449159 4.788334 4.287087 2.465530 13 C 3.877962 5.210669 3.376578 2.130132 3.474291 14 H 4.788160 5.969249 4.121795 2.465529 4.287086 15 H 2.326588 4.543450 3.309910 3.862529 1.851470 16 H 3.310950 3.883973 2.326769 1.851469 3.862535 11 12 13 14 15 11 C 0.000000 12 H 1.105298 0.000000 13 C 1.449598 2.157022 0.000000 14 H 2.157022 2.366905 1.105298 0.000000 15 H 2.142785 3.115292 2.792293 3.865072 0.000000 16 H 2.792297 3.865075 2.142787 3.115293 2.211220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3702653 1.6645417 1.2851837 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7809470777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 0.000098 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) = 0.746659735529E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-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 -0.000206080 0.000390529 -0.000025816 2 6 0.000147068 -0.000020094 0.000044029 3 6 0.000146998 0.000020772 0.000044106 4 6 -0.000203955 -0.000391174 -0.000025484 5 1 0.000479492 -0.000227196 -0.000068497 6 1 -0.000506555 -0.000222829 0.000063343 7 1 0.000478456 0.000228524 -0.000068494 8 1 -0.000507574 0.000221415 0.000063340 9 1 0.000010939 0.000001138 0.000004256 10 1 0.000011011 -0.000001077 0.000004264 11 6 0.000059074 0.000016922 -0.000017829 12 1 -0.000012090 -0.000004266 0.000002346 13 6 0.000058749 -0.000016996 -0.000018120 14 1 -0.000012452 0.000004346 0.000002472 15 1 0.000028280 0.000003572 -0.000001873 16 1 0.000028640 -0.000003587 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507574 RMS 0.000184972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.771204158 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520083 0.658830 -0.363492 2 6 0 0.901255 1.504472 0.524617 3 6 0 0.906437 -1.501558 0.524381 4 6 0 -2.517750 -0.667227 -0.363318 5 1 0 -3.444109 1.252015 -0.349378 6 1 0 -1.593622 1.251397 -0.377983 7 1 0 -3.439683 -1.263655 -0.349049 8 1 0 -1.589207 -1.256533 -0.377650 9 1 0 0.960855 -2.596833 0.475592 10 1 0 0.952152 2.599937 0.476306 11 6 0 1.735539 0.727746 -0.170714 12 1 0 2.504873 1.187778 -0.817341 13 6 0 1.737878 -0.721850 -0.171018 14 1 0 2.508405 -1.179125 -0.818181 15 1 0 0.119837 1.105653 1.185009 16 1 0 0.124056 -1.105544 1.185320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.634474 0.000000 3 C 4.146883 3.006034 0.000000 4 C 1.326059 4.146601 3.634443 0.000000 5 H 1.098131 4.439571 5.222343 2.131156 0.000000 6 H 1.099853 2.665173 3.826659 2.129635 1.850709 7 H 2.131156 5.222027 4.439396 1.098131 2.515674 8 H 2.129635 3.826177 2.664946 1.099854 3.119979 9 H 4.839456 4.102031 1.097711 4.065445 5.907446 10 H 4.065658 1.097711 4.102032 4.839375 4.671805 11 C 4.260543 1.335222 2.477975 4.480347 5.209177 12 H 5.073061 2.114885 3.404077 5.373446 5.967706 13 C 4.480352 2.477974 1.335222 4.260320 5.548058 14 H 5.373129 3.404075 2.114885 5.072591 6.446910 15 H 3.093005 1.098084 2.802270 3.535150 3.882972 16 H 3.536001 2.802275 1.098083 3.093467 4.543697 6 7 8 9 10 6 H 0.000000 7 H 3.119979 0.000000 8 H 2.507934 1.850711 0.000000 9 H 4.697107 4.671417 3.004537 0.000000 10 H 3.004885 5.907349 4.696819 5.196778 0.000000 11 C 3.376460 5.548009 3.877385 3.474287 2.130124 12 H 4.122468 6.447214 4.788473 4.287067 2.465494 13 C 3.877554 5.208876 3.376103 2.130124 3.474286 14 H 4.788302 5.967159 4.121952 2.465493 4.287066 15 H 2.323817 4.542811 3.307968 3.862511 1.851457 16 H 3.309003 3.883236 2.323993 1.851456 3.862516 11 12 13 14 15 11 C 0.000000 12 H 1.105275 0.000000 13 C 1.449598 2.157011 0.000000 14 H 2.157010 2.366905 1.105275 0.000000 15 H 2.142730 3.115213 2.792246 3.865002 0.000000 16 H 2.792249 3.865005 2.142731 3.115213 2.211201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705905 1.6655105 1.2857327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7939495619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000011 0.000000 0.000000 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) = 0.746641025628E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208510 0.000002918 -0.000031923 2 6 0.000142907 -0.000000854 0.000058853 3 6 0.000142918 0.000001318 0.000058927 4 6 -0.000208080 -0.000003570 -0.000031660 5 1 -0.000013172 -0.000001989 -0.000055529 6 1 -0.000021481 -0.000002107 0.000049835 7 1 -0.000013113 0.000001887 -0.000055488 8 1 -0.000021423 0.000002100 0.000049876 9 1 0.000011498 0.000000104 0.000004562 10 1 0.000011545 -0.000000067 0.000004606 11 6 0.000070541 0.000000196 -0.000028523 12 1 0.000000145 0.000000039 -0.000009118 13 6 0.000070212 0.000000006 -0.000028844 14 1 0.000000044 -0.000000041 -0.000009221 15 1 0.000017946 -0.000000101 0.000011781 16 1 0.000018024 0.000000160 0.000011866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208510 RMS 0.000058090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000424 Magnitude of corrector gradient = 0.0004063210 Magnitude of analytic gradient = 0.0004024579 Magnitude of difference = 0.0000146155 Angle between gradients (degrees)= 1.9973 Pt 85 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000947 at pt 188 Maximum DWI gradient std dev = 1.108722527 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24922 NET REACTION COORDINATE UP TO THIS POINT = 14.96317 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535441 0.658805 -0.366015 2 6 0 0.911666 1.504420 0.528903 3 6 0 0.916849 -1.501472 0.528674 4 6 0 -2.533072 -0.667250 -0.365819 5 1 0 -3.460082 1.252082 -0.389923 6 1 0 -1.608155 1.251211 -0.342584 7 1 0 -3.455588 -1.263832 -0.389552 8 1 0 -1.603672 -1.256333 -0.342209 9 1 0 0.970957 -2.596752 0.479663 10 1 0 0.962303 2.599890 0.480421 11 6 0 1.740867 0.727755 -0.172590 12 1 0 2.505472 1.187823 -0.824814 13 6 0 1.743176 -0.721844 -0.172925 14 1 0 2.508898 -1.179173 -0.825766 15 1 0 0.135004 1.105582 1.194865 16 1 0 0.139302 -1.105421 1.195267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.660395 0.000000 3 C 4.169600 3.005896 0.000000 4 C 1.326057 4.169280 3.660327 0.000000 5 H 1.098868 4.474383 5.251990 2.131611 0.000000 6 H 1.100615 2.678265 3.835622 2.129907 1.852533 7 H 2.131609 5.251637 4.474127 1.098867 2.515918 8 H 2.129909 3.835039 2.677976 1.100617 3.121006 9 H 4.858873 4.101896 1.097711 4.088525 5.933280 10 H 4.088823 1.097711 4.101897 4.858803 4.704421 11 C 4.281235 1.335244 2.477948 4.499992 5.231828 12 H 5.089318 2.114947 3.404109 5.388775 5.981731 13 C 4.500004 2.477947 1.335244 4.280944 5.569323 14 H 5.388403 3.404108 2.114948 5.088720 6.459852 15 H 3.125257 1.098081 2.802110 3.563327 3.931623 16 H 3.564315 2.802116 1.098081 3.125790 4.585435 6 7 8 9 10 6 H 0.000000 7 H 3.121003 0.000000 8 H 2.507548 1.852535 0.000000 9 H 4.704756 4.703882 3.016772 0.000000 10 H 3.017205 5.933208 4.704403 5.196650 0.000000 11 C 3.393944 5.569258 3.892470 3.474269 2.130136 12 H 4.142281 6.460209 4.805401 4.287121 2.465552 13 C 3.892704 5.231426 3.393483 2.130135 3.474268 14 H 4.805243 5.981015 4.141620 2.465551 4.287120 15 H 2.328854 4.584414 3.311228 3.862332 1.851435 16 H 3.312447 3.931918 2.329070 1.851435 3.862339 11 12 13 14 15 11 C 0.000000 12 H 1.105296 0.000000 13 C 1.449600 2.157054 0.000000 14 H 2.157054 2.366999 1.105297 0.000000 15 H 2.142775 3.115283 2.792231 3.865026 0.000000 16 H 2.792235 3.865030 2.142777 3.115285 2.211007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3646332 1.6471447 1.2753079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6300634803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= -0.000184 0.000000 0.000066 Rot= 1.000000 0.000000 0.000095 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) = 0.746300084918E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-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 -0.000160678 0.000395305 -0.000018268 2 6 0.000116929 -0.000020422 0.000029429 3 6 0.000116842 0.000021090 0.000029509 4 6 -0.000158389 -0.000395808 -0.000017885 5 1 0.000492341 -0.000230286 -0.000035859 6 1 -0.000511512 -0.000225290 0.000032322 7 1 0.000491215 0.000231607 -0.000035873 8 1 -0.000512618 0.000223909 0.000032301 9 1 0.000008520 0.000001111 0.000003173 10 1 0.000008615 -0.000001053 0.000003182 11 6 0.000042719 0.000017565 -0.000010969 12 1 -0.000012325 -0.000004340 0.000004789 13 6 0.000042320 -0.000017787 -0.000011292 14 1 -0.000012804 0.000004470 0.000004986 15 1 0.000024174 0.000003493 -0.000004647 16 1 0.000024651 -0.000003563 -0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512618 RMS 0.000183773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000806 at pt 250 Maximum DWI gradient std dev = 0.870225881 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534542 0.658806 -0.365667 2 6 0 0.911161 1.504420 0.528657 3 6 0 0.916343 -1.501474 0.528426 4 6 0 -2.532175 -0.667248 -0.365472 5 1 0 -3.458200 1.252065 -0.393435 6 1 0 -1.608256 1.251234 -0.338479 7 1 0 -3.453708 -1.263809 -0.393065 8 1 0 -1.603776 -1.256356 -0.338105 9 1 0 0.970389 -2.596754 0.479356 10 1 0 0.961732 2.599890 0.480111 11 6 0 1.740447 0.727754 -0.172692 12 1 0 2.505091 1.187822 -0.824830 13 6 0 1.742757 -0.721845 -0.173025 14 1 0 2.508524 -1.179174 -0.825772 15 1 0 0.134512 1.105570 1.194594 16 1 0 0.138805 -1.105411 1.194988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658927 0.000000 3 C 4.168312 3.005899 0.000000 4 C 1.326057 4.167993 3.658860 0.000000 5 H 1.098122 4.472723 5.250565 2.131213 0.000000 6 H 1.099871 2.676470 3.834388 2.129537 1.850760 7 H 2.131213 5.250214 4.472469 1.098122 2.515878 8 H 2.129537 3.833806 2.676184 1.099872 3.119956 9 H 4.857703 4.101898 1.097710 4.087136 5.931911 10 H 4.087429 1.097710 4.101899 4.857631 4.702713 11 C 4.279898 1.335221 2.477937 4.498721 5.229681 12 H 5.088084 2.114894 3.404077 5.387610 5.979220 13 C 4.498733 2.477936 1.335221 4.279610 5.567303 14 H 5.387243 3.404075 2.114893 5.087493 6.457526 15 H 3.123758 1.098060 2.802091 3.562009 3.930760 16 H 3.562989 2.802097 1.098060 3.124284 4.584673 6 7 8 9 10 6 H 0.000000 7 H 3.119955 0.000000 8 H 2.507594 1.850763 0.000000 9 H 4.703752 4.702180 3.015168 0.000000 10 H 3.015592 5.931839 4.703396 5.196651 0.000000 11 C 3.393424 5.567238 3.892028 3.474264 2.130127 12 H 4.142486 6.457880 4.805591 4.287101 2.465515 13 C 3.892263 5.229283 3.392969 2.130127 3.474264 14 H 4.805437 5.978513 4.141835 2.465514 4.287099 15 H 2.325677 4.583661 3.309004 3.862313 1.851424 16 H 3.310215 3.931050 2.325887 1.851422 3.862319 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157042 0.000000 14 H 2.157042 2.366999 1.105273 0.000000 15 H 2.142718 3.115202 2.792182 3.864954 0.000000 16 H 2.792186 3.864957 2.142719 3.115202 2.210985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3649456 1.6482826 1.2759627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6446056005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\IRC\ts IRC 1ST.chk" B after Tr= 0.000014 0.000000 0.000001 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) = 0.746280459265E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163542 0.000004826 -0.000024544 2 6 0.000112585 -0.000000601 0.000045925 3 6 0.000112580 0.000000977 0.000046004 4 6 -0.000163052 -0.000005336 -0.000024259 5 1 -0.000004926 -0.000003098 -0.000044616 6 1 -0.000022155 -0.000003086 0.000040192 7 1 -0.000004862 0.000003017 -0.000044570 8 1 -0.000022091 0.000003082 0.000040237 9 1 0.000009122 0.000000077 0.000003625 10 1 0.000009177 -0.000000047 0.000003671 11 6 0.000054686 0.000000186 -0.000022602 12 1 0.000000012 0.000000013 -0.000007087 13 6 0.000054297 -0.000000042 -0.000022979 14 1 -0.000000104 -0.000000017 -0.000007202 15 1 0.000014093 -0.000000050 0.000009056 16 1 0.000014179 0.000000098 0.000009150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163542 RMS 0.000045704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000623 Magnitude of corrector gradient = 0.0003213605 Magnitude of analytic gradient = 0.0003166485 Magnitude of difference = 0.0000206414 Angle between gradients (degrees)= 3.6102 Pt 86 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 232 Maximum DWI gradient std dev = 1.194428724 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24907 NET REACTION COORDINATE UP TO THIS POINT = 15.21224 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 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 -0.03703 -15.21224 2 -0.03699 -14.96317 3 -0.03695 -14.71396 4 -0.03690 -14.46467 5 -0.03684 -14.21533 6 -0.03678 -13.96598 7 -0.03671 -13.71661 8 -0.03663 -13.46723 9 -0.03656 -13.21784 10 -0.03647 -12.96844 11 -0.03639 -12.71904 12 -0.03630 -12.46964 13 -0.03620 -12.22023 14 -0.03610 -11.97082 15 -0.03600 -11.72140 16 -0.03589 -11.47199 17 -0.03577 -11.22257 18 -0.03565 -10.97317 19 -0.03552 -10.72378 20 -0.03539 -10.47441 21 -0.03524 -10.22503 22 -0.03510 -9.97565 23 -0.03494 -9.72625 24 -0.03478 -9.47683 25 -0.03461 -9.22740 26 -0.03444 -8.97798 27 -0.03427 -8.72856 28 -0.03409 -8.47915 29 -0.03391 -8.22974 30 -0.03372 -7.98033 31 -0.03353 -7.73092 32 -0.03333 -7.48151 33 -0.03312 -7.23209 34 -0.03291 -6.98267 35 -0.03268 -6.73324 36 -0.03245 -6.48382 37 -0.03220 -6.23439 38 -0.03195 -5.98497 39 -0.03167 -5.73555 40 -0.03138 -5.48614 41 -0.03107 -5.23674 42 -0.03074 -4.98734 43 -0.03038 -4.73797 44 -0.02998 -4.48861 45 -0.02954 -4.23927 46 -0.02903 -3.98994 47 -0.02845 -3.74061 48 -0.02777 -3.49128 49 -0.02696 -3.24191 50 -0.02599 -2.99252 51 -0.02484 -2.74311 52 -0.02347 -2.49369 53 -0.02185 -2.24426 54 -0.01995 -1.99484 55 -0.01775 -1.74543 56 -0.01525 -1.49605 57 -0.01244 -1.24669 58 -0.00940 -0.99736 59 -0.00625 -0.74804 60 -0.00326 -0.49872 61 -0.00094 -0.24939 62 0.00000 0.00000 63 -0.00117 0.24946 64 -0.00475 0.49886 65 -0.01041 0.74826 66 -0.01762 0.99765 67 -0.02592 1.24704 68 -0.03498 1.49644 69 -0.04458 1.74584 70 -0.05454 1.99525 71 -0.06468 2.24467 72 -0.07480 2.49410 73 -0.08467 2.74353 74 -0.09397 2.99296 75 -0.10236 3.24239 76 -0.10944 3.49178 77 -0.11478 3.74103 78 -0.11806 3.98906 79 -0.11953 4.22763 80 -0.12040 4.47450 81 -0.12107 4.72386 82 -0.12159 4.97331 83 -0.12199 5.22276 84 -0.12228 5.47221 85 -0.12248 5.72167 86 -0.12260 5.97113 87 -0.12265 6.22064 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534542 0.658806 -0.365667 2 6 0 0.911161 1.504420 0.528657 3 6 0 0.916343 -1.501474 0.528426 4 6 0 -2.532175 -0.667248 -0.365472 5 1 0 -3.458200 1.252065 -0.393435 6 1 0 -1.608256 1.251234 -0.338479 7 1 0 -3.453708 -1.263809 -0.393065 8 1 0 -1.603776 -1.256356 -0.338105 9 1 0 0.970389 -2.596754 0.479356 10 1 0 0.961732 2.599890 0.480111 11 6 0 1.740447 0.727754 -0.172692 12 1 0 2.505091 1.187822 -0.824830 13 6 0 1.742757 -0.721845 -0.173025 14 1 0 2.508524 -1.179174 -0.825772 15 1 0 0.134512 1.105570 1.194594 16 1 0 0.138805 -1.105411 1.194988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658927 0.000000 3 C 4.168312 3.005899 0.000000 4 C 1.326057 4.167993 3.658860 0.000000 5 H 1.098122 4.472723 5.250565 2.131213 0.000000 6 H 1.099871 2.676470 3.834388 2.129537 1.850760 7 H 2.131213 5.250214 4.472469 1.098122 2.515878 8 H 2.129537 3.833806 2.676184 1.099872 3.119956 9 H 4.857703 4.101898 1.097710 4.087136 5.931911 10 H 4.087429 1.097710 4.101899 4.857631 4.702713 11 C 4.279898 1.335221 2.477937 4.498721 5.229681 12 H 5.088084 2.114894 3.404077 5.387610 5.979220 13 C 4.498733 2.477936 1.335221 4.279610 5.567303 14 H 5.387243 3.404075 2.114893 5.087493 6.457526 15 H 3.123758 1.098060 2.802091 3.562009 3.930760 16 H 3.562989 2.802097 1.098060 3.124284 4.584673 6 7 8 9 10 6 H 0.000000 7 H 3.119955 0.000000 8 H 2.507594 1.850763 0.000000 9 H 4.703752 4.702180 3.015168 0.000000 10 H 3.015592 5.931839 4.703396 5.196651 0.000000 11 C 3.393424 5.567238 3.892028 3.474264 2.130127 12 H 4.142486 6.457880 4.805591 4.287101 2.465515 13 C 3.892263 5.229283 3.392969 2.130127 3.474264 14 H 4.805437 5.978513 4.141835 2.465514 4.287099 15 H 2.325677 4.583661 3.309004 3.862313 1.851424 16 H 3.310215 3.931050 2.325887 1.851422 3.862319 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157042 0.000000 14 H 2.157042 2.366999 1.105273 0.000000 15 H 2.142718 3.115202 2.792182 3.864954 0.000000 16 H 2.792186 3.864957 2.142719 3.115202 2.210985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3649456 1.6482826 1.2759627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21617 -1.12678 -0.88986 -0.80275 Alpha occ. eigenvalues -- -0.70178 -0.62132 -0.58094 -0.55062 -0.52241 Alpha occ. eigenvalues -- -0.51508 -0.45110 -0.44236 -0.43835 -0.43119 Alpha occ. eigenvalues -- -0.38598 -0.34458 Alpha virt. eigenvalues -- 0.01557 0.05448 0.08365 0.14373 0.14419 Alpha virt. eigenvalues -- 0.14966 0.15622 0.16362 0.16811 0.18596 Alpha virt. eigenvalues -- 0.18773 0.18920 0.20633 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21474 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211702 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211704 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221215 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887283 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887281 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.135210 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879817 13 C 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 C 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.135208 0.000000 0.000000 0.000000 14 H 0.000000 0.879817 0.000000 0.000000 15 H 0.000000 0.000000 0.885684 0.000000 16 H 0.000000 0.000000 0.000000 0.885686 Mulliken charges: 1 1 C -0.221215 2 C -0.211702 3 C -0.211704 4 C -0.221215 5 H 0.107875 6 H 0.112717 7 H 0.107875 8 H 0.112719 9 H 0.113036 10 H 0.113036 11 C -0.135210 12 H 0.120183 13 C -0.135208 14 H 0.120183 15 H 0.114316 16 H 0.114314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000623 2 C 0.015650 3 C 0.015646 4 C -0.000621 11 C -0.015027 13 C -0.015025 APT charges: 1 1 C -0.221215 2 C -0.211702 3 C -0.211704 4 C -0.221215 5 H 0.107875 6 H 0.112717 7 H 0.107875 8 H 0.112719 9 H 0.113036 10 H 0.113036 11 C -0.135210 12 H 0.120183 13 C -0.135208 14 H 0.120183 15 H 0.114316 16 H 0.114314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000623 2 C 0.015650 3 C 0.015646 4 C -0.000621 11 C -0.015027 13 C -0.015025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0271 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296446056005D+02 E-N=-2.153054912805D+02 KE=-2.113333519822D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.414 -0.043 56.845 -13.903 -0.025 19.549 This type of calculation cannot be archived. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 18:21:00 2013.