Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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 21-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57855 1.25378 0. C -2.45006 1.96901 0.79913 C -2.44948 -0.85928 0.79906 C -1.57824 -0.14368 0.00003 H -0.99068 1.77788 -0.77055 H -0.99008 -0.66758 -0.77046 C -4.28958 1.24596 0.03462 H -4.83465 1.79587 0.8163 H -4.13441 1.79589 -0.90492 C -4.28925 -0.13697 0.03465 H -4.8341 -0.68704 0.81634 H -4.13385 -0.68676 -0.90492 H -2.56068 -1.94328 0.65718 H -2.56184 3.05294 0.65713 H -2.74391 -0.49251 1.79432 H -2.74418 1.60209 1.7944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578550 1.253776 0.000000 2 6 0 -2.450060 1.969012 0.799127 3 6 0 -2.449481 -0.859276 0.799061 4 6 0 -1.578241 -0.143682 0.000028 5 1 0 -0.990676 1.777883 -0.770550 6 1 0 -0.990083 -0.667579 -0.770455 7 6 0 -4.289579 1.245961 0.034623 8 1 0 -4.834647 1.795868 0.816295 9 1 0 -4.134409 1.795891 -0.904919 10 6 0 -4.289253 -0.136968 0.034654 11 1 0 -4.834105 -0.687042 0.816340 12 1 0 -4.133850 -0.686761 -0.904918 13 1 0 -2.560683 -1.943277 0.657178 14 1 0 -2.561840 3.052938 0.657127 15 1 0 -2.743913 -0.492509 1.794319 16 1 0 -2.744180 1.602094 1.794400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381918 0.000000 3 C 2.421159 2.828288 0.000000 4 C 1.397459 2.421179 1.381878 0.000000 5 H 1.101830 2.151794 3.397999 2.152077 0.000000 6 H 2.152092 3.398049 2.151737 1.101836 2.445462 7 C 2.711262 2.119222 2.898680 3.046909 3.437151 8 H 3.400349 2.390927 3.569188 3.877154 4.158667 9 H 2.764992 2.402244 3.576652 3.333897 3.146654 10 C 3.046848 2.898656 2.119153 2.711242 3.898156 11 H 3.877089 3.569116 2.390898 3.400331 4.833840 12 H 3.333785 3.576598 2.402167 2.764959 3.996507 13 H 3.408463 3.916426 1.098888 2.153040 4.283732 14 H 2.153058 1.098887 3.916400 3.408464 2.476405 15 H 2.761732 2.671300 1.100794 2.167937 3.847996 16 H 2.167922 1.100774 2.671308 2.761687 3.112016 6 7 8 9 10 6 H 0.000000 7 C 3.898264 0.000000 8 H 4.833945 1.100231 0.000000 9 H 3.996693 1.099655 1.858201 0.000000 10 C 3.437190 1.382929 2.155057 2.154697 0.000000 11 H 4.158702 2.155014 2.482909 3.101171 1.100216 12 H 3.146700 2.154623 3.101151 2.482652 1.099645 13 H 2.476353 3.680746 4.379205 4.347199 2.576478 14 H 4.283767 2.576386 2.602156 2.548162 3.680616 15 H 3.112015 2.916828 3.250287 3.802123 2.368735 16 H 3.847954 2.368945 2.316094 3.042469 2.916898 11 12 13 14 15 11 H 0.000000 12 H 1.858248 0.000000 13 H 2.602288 2.548299 0.000000 14 H 4.379039 4.347016 4.996215 0.000000 15 H 2.315856 3.042292 1.852402 3.727807 0.000000 16 H 3.250312 3.802151 3.727814 1.852454 2.094602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765790 3.8583315 2.4542897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1999974692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654659902 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10549 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878526 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878529 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.212135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895381 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892009 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212117 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897642 0.000000 0.000000 0.000000 14 H 0.000000 0.897637 0.000000 0.000000 15 H 0.000000 0.000000 0.890075 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165123 2 C -0.169130 3 C -0.169129 4 C -0.165120 5 H 0.121474 6 H 0.121471 7 C -0.212135 8 H 0.104619 9 H 0.107991 10 C -0.212117 11 H 0.104625 12 H 0.107993 13 H 0.102358 14 H 0.102363 15 H 0.109925 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043649 2 C 0.043166 3 C 0.043155 4 C -0.043649 7 C 0.000476 10 C 0.000501 APT charges: 1 1 C -0.165123 2 C -0.169130 3 C -0.169129 4 C -0.165120 5 H 0.121474 6 H 0.121471 7 C -0.212135 8 H 0.104619 9 H 0.107991 10 C -0.212117 11 H 0.104625 12 H 0.107993 13 H 0.102358 14 H 0.102363 15 H 0.109925 16 H 0.109934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043649 2 C 0.043166 3 C 0.043155 4 C -0.043649 7 C 0.000476 10 C 0.000501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1267 Tot= 0.5606 N-N= 1.421999974692D+02 E-N=-2.403678457210D+02 KE=-2.140085122832D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.356 -0.003 63.266 -7.296 -0.001 28.365 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014029 -0.000009134 0.000037976 2 6 -0.000029848 0.000000205 -0.000042075 3 6 -0.000056006 -0.000021491 0.000012923 4 6 0.000010691 0.000028798 0.000008858 5 1 -0.000003768 0.000005759 -0.000000731 6 1 -0.000003091 -0.000001048 -0.000001804 7 6 0.000034572 0.000052617 0.000018724 8 1 0.000007127 -0.000009009 -0.000003416 9 1 0.000000005 -0.000003253 0.000009690 10 6 0.000025141 -0.000032129 0.000000724 11 1 0.000002930 -0.000001600 -0.000000462 12 1 -0.000002340 -0.000009961 0.000006553 13 1 0.000000213 -0.000003686 -0.000010511 14 1 0.000004767 0.000003331 -0.000002002 15 1 0.000017144 0.000011150 -0.000020280 16 1 0.000006491 -0.000010548 -0.000014167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056006 RMS 0.000018800 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 1.230087 0.694030 -0.285056 2 6 0 0.340416 1.409608 0.511945 3 6 0 0.340992 -1.409472 0.511878 4 6 0 1.230393 -0.693530 -0.285028 5 1 0 1.822402 1.225766 -1.046761 6 1 0 1.822991 -1.225054 -1.046668 7 6 0 -1.467275 0.698061 -0.242088 8 1 0 -2.039025 1.237739 0.528592 9 1 0 -1.339154 1.237887 -1.192345 10 6 0 -1.466945 -0.698660 -0.242058 11 1 0 -2.038485 -1.238514 0.528634 12 1 0 -1.338603 -1.238356 -1.192347 13 1 0 0.242228 -2.495343 0.371638 14 1 0 0.241078 2.495411 0.371590 15 1 0 0.077089 -1.051451 1.519828 16 1 0 0.076819 1.051450 1.519903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392399 0.000000 3 C 2.418742 2.819080 0.000000 4 C 1.387560 2.418763 1.392359 0.000000 5 H 1.101714 2.158620 3.401236 2.148117 0.000000 6 H 2.148132 3.401286 2.158563 1.101719 2.450820 7 C 2.697707 2.083893 2.877497 3.035750 3.427527 8 H 3.412439 2.385699 3.559844 3.883410 4.170431 9 H 2.778480 2.398968 3.568722 3.340085 3.164930 10 C 3.035690 2.877476 2.083821 2.697685 3.894966 11 H 3.883347 3.559776 2.385670 3.412421 4.843655 12 H 3.339978 3.568673 2.398896 2.778453 4.010616 13 H 3.402824 3.908704 1.099335 2.157362 4.284327 14 H 2.157382 1.099334 3.908679 3.402827 2.474733 15 H 2.762918 2.672449 1.101720 2.171571 3.849572 16 H 2.171556 1.101700 2.672459 2.762872 3.108892 6 7 8 9 10 6 H 0.000000 7 C 3.895070 0.000000 8 H 4.843755 1.100954 0.000000 9 H 4.010793 1.100370 1.857806 0.000000 10 C 3.427560 1.396721 2.161208 2.160923 0.000000 11 H 4.170462 2.161162 2.476253 3.095706 1.100939 12 H 3.164976 2.160847 3.095686 2.476242 1.100360 13 H 2.474679 3.673811 4.377745 4.345551 2.554597 14 H 4.284363 2.554514 2.608690 2.554290 3.673690 15 H 3.108892 2.924073 3.271220 3.821347 2.369124 16 H 3.849529 2.369330 2.343971 3.065295 2.924141 11 12 13 14 15 11 H 0.000000 12 H 1.857852 0.000000 13 H 2.608815 2.554426 0.000000 14 H 4.377587 4.345378 4.990754 0.000000 15 H 2.343739 3.065128 1.852143 3.731698 0.000000 16 H 3.271247 3.821378 3.731703 1.852196 2.102900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3906697 3.8934511 2.4706607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3000931433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 5.304125 -1.048415 -0.534022 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) = 0.110492956666 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001702123 -0.004137650 -0.002121407 2 6 -0.014355994 -0.003651824 -0.003167112 3 6 -0.014384988 0.003626087 -0.003112537 4 6 0.001724321 0.004157819 -0.002150147 5 1 0.000463533 0.000178136 0.000551854 6 1 0.000463928 -0.000173243 0.000550651 7 6 0.012883268 0.007017052 0.005253589 8 1 -0.000727649 -0.000400953 -0.000531950 9 1 -0.000872033 -0.000388055 -0.000112961 10 6 0.012877539 -0.006992904 0.005234976 11 1 -0.000732022 0.000389983 -0.000529148 12 1 -0.000874917 0.000374583 -0.000116131 13 1 -0.000205344 0.000190831 -0.000155590 14 1 -0.000200292 -0.000191055 -0.000146956 15 1 0.001124778 -0.000421542 0.000273532 16 1 0.001113750 0.000422732 0.000279338 ------------------------------------------------------------------- Cartesian Forces: Max 0.014384988 RMS 0.004568189 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 = 0.000011056 at pt 45 Maximum DWI gradient std dev = 0.023740185 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231987 0.689227 -0.287459 2 6 0 0.323881 1.405439 0.507923 3 6 0 0.324450 -1.405316 0.507885 4 6 0 1.232296 -0.688718 -0.287445 5 1 0 1.829408 1.228605 -1.039377 6 1 0 1.829997 -1.227851 -1.039315 7 6 0 -1.452241 0.705715 -0.235924 8 1 0 -2.050810 1.233681 0.523124 9 1 0 -1.350943 1.234002 -1.196399 10 6 0 -1.451923 -0.706303 -0.235910 11 1 0 -2.050278 -1.234506 0.523144 12 1 0 -1.350423 -1.234544 -1.196390 13 1 0 0.239590 -2.493142 0.369554 14 1 0 0.238511 2.493222 0.369577 15 1 0 0.091662 -1.056249 1.527164 16 1 0 0.091294 1.056263 1.527206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403655 0.000000 3 C 2.417294 2.810756 0.000000 4 C 1.377945 2.417296 1.403655 0.000000 5 H 1.101463 2.166107 3.405358 2.144312 0.000000 6 H 2.144316 3.405370 2.166101 1.101463 2.456456 7 C 2.684773 2.048788 2.857680 3.025531 3.418796 8 H 3.424943 2.380943 3.550549 3.889913 4.183005 9 H 2.791859 2.395650 3.560552 3.346068 3.184229 10 C 3.025481 2.857660 2.048744 2.684771 3.893143 11 H 3.889870 3.550518 2.380912 3.424943 4.853901 12 H 3.346027 3.560546 2.395604 2.791872 4.025305 13 H 3.397645 3.901946 1.099864 2.161726 4.285325 14 H 2.161733 1.099863 3.901938 3.397651 2.472926 15 H 2.764035 2.674451 1.102256 2.174610 3.850643 16 H 2.174605 1.102252 2.674463 2.764019 3.104528 6 7 8 9 10 6 H 0.000000 7 C 3.893224 0.000000 8 H 4.853969 1.101448 0.000000 9 H 4.025391 1.100846 1.856496 0.000000 10 C 3.418840 1.412018 2.167565 2.167376 0.000000 11 H 4.183044 2.167554 2.468187 3.088597 1.101449 12 H 3.184304 2.167364 3.088593 2.468546 1.100846 13 H 2.472907 3.669002 4.377068 4.344376 2.533889 14 H 4.285346 2.533862 2.617444 2.562085 3.668943 15 H 3.104524 2.932002 3.292729 3.839812 2.369293 16 H 3.850623 2.369390 2.372396 3.087015 2.932019 11 12 13 14 15 11 H 0.000000 12 H 1.856501 0.000000 13 H 2.617489 2.562107 0.000000 14 H 4.376996 4.344330 4.986364 0.000000 15 H 2.372286 3.086932 1.851109 3.736351 0.000000 16 H 3.292734 3.839834 3.736366 1.851115 2.112513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4024453 3.9269127 2.4854606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3869292262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000189 -0.000001 0.000132 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106929285894 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.95D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.89D-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 0.002906006 -0.007074028 -0.003963412 2 6 -0.028430457 -0.007534491 -0.007077016 3 6 -0.028432439 0.007524849 -0.007066734 4 6 0.002900912 0.007077131 -0.003967380 5 1 0.001024315 0.000401361 0.001148656 6 1 0.001023590 -0.000400148 0.001147179 7 6 0.025989974 0.012840720 0.010745864 8 1 -0.001510113 -0.000711494 -0.000925430 9 1 -0.001628156 -0.000687558 -0.000358571 10 6 0.025988214 -0.012832143 0.010739484 11 1 -0.001510743 0.000709817 -0.000925889 12 1 -0.001629295 0.000685673 -0.000358885 13 1 -0.000420175 0.000379209 -0.000313506 14 1 -0.000417157 -0.000378977 -0.000311778 15 1 0.002074751 -0.000779581 0.000743850 16 1 0.002070774 0.000779660 0.000743569 ------------------------------------------------------------------- Cartesian Forces: Max 0.028432439 RMS 0.009037381 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 = 0.000011184 at pt 13 Maximum DWI gradient std dev = 0.012697193 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233612 0.685183 -0.289750 2 6 0 0.307264 1.401056 0.503601 3 6 0 0.307832 -1.400939 0.503568 4 6 0 1.233918 -0.684673 -0.289738 5 1 0 1.836914 1.231640 -1.031326 6 1 0 1.837498 -1.230878 -1.031272 7 6 0 -1.436957 0.713038 -0.229569 8 1 0 -2.061676 1.229168 0.517522 9 1 0 -1.361776 1.229610 -1.199623 10 6 0 -1.436640 -0.713622 -0.229558 11 1 0 -2.061147 -1.230003 0.517539 12 1 0 -1.361262 -1.230162 -1.199614 13 1 0 0.236556 -2.490679 0.367278 14 1 0 0.235493 2.490762 0.367310 15 1 0 0.105462 -1.061201 1.533293 16 1 0 0.105073 1.061217 1.533327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414214 0.000000 3 C 2.416263 2.801995 0.000000 4 C 1.369856 2.416265 1.414215 0.000000 5 H 1.101146 2.173599 3.409466 2.141451 0.000000 6 H 2.141454 3.409476 2.173598 1.101146 2.462518 7 C 2.671392 2.013260 2.837372 3.015094 3.410278 8 H 3.436063 2.375209 3.540089 3.895561 4.194990 9 H 2.803623 2.390828 3.550807 3.351118 3.203114 10 C 3.015049 2.837355 2.013221 2.671392 3.891404 11 H 3.895522 3.540061 2.375180 3.436064 4.863491 12 H 3.351085 3.550806 2.390789 2.803639 4.039445 13 H 3.392921 3.894764 1.100540 2.165193 4.286362 14 H 2.165198 1.100539 3.894758 3.392927 2.471057 15 H 2.765152 2.676508 1.103046 2.176839 3.851275 16 H 2.176835 1.103044 2.676514 2.765138 3.099316 6 7 8 9 10 6 H 0.000000 7 C 3.891477 0.000000 8 H 4.863553 1.102184 0.000000 9 H 4.039517 1.101591 1.854305 0.000000 10 C 3.410319 1.426660 2.173300 2.173195 0.000000 11 H 4.195027 2.173291 2.459171 3.080172 1.102186 12 H 3.203187 2.173187 3.080169 2.459771 1.101592 13 H 2.471043 3.663424 4.375124 4.341704 2.512714 14 H 4.286381 2.512699 2.625104 2.568473 3.663380 15 H 3.099312 2.938480 3.312713 3.856089 2.367812 16 H 3.851255 2.367887 2.398931 3.106286 2.938485 11 12 13 14 15 11 H 0.000000 12 H 1.854307 0.000000 13 H 2.625133 2.568478 0.000000 14 H 4.375068 4.341676 4.981441 0.000000 15 H 2.398843 3.106221 1.849374 3.740704 0.000000 16 H 3.312707 3.856102 3.740712 1.849379 2.122418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154464 3.9622452 2.5006258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4910027072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000139 0.000000 0.000132 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101273686883 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.89D-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=4.16D-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=9.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003321181 -0.008222378 -0.005143125 2 6 -0.039585986 -0.010930148 -0.010767430 3 6 -0.039588325 0.010916597 -0.010761054 4 6 0.003314361 0.008224686 -0.005145867 5 1 0.001516039 0.000613483 0.001707759 6 1 0.001515057 -0.000612330 0.001706567 7 6 0.036717163 0.016819651 0.015408699 8 1 -0.001938537 -0.001017790 -0.001213176 9 1 -0.002026663 -0.000986873 -0.000411350 10 6 0.036718499 -0.016807804 0.015403706 11 1 -0.001939183 0.001016355 -0.001213595 12 1 -0.002027796 0.000985555 -0.000411598 13 1 -0.000666709 0.000549221 -0.000486515 14 1 -0.000664204 -0.000548864 -0.000485361 15 1 0.002669072 -0.001035581 0.000906738 16 1 0.002666031 0.001036220 0.000905602 ------------------------------------------------------------------- Cartesian Forces: Max 0.039588325 RMS 0.012587657 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 = 0.000013815 at pt 28 Maximum DWI gradient std dev = 0.007634665 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234869 0.681936 -0.291844 2 6 0 0.290588 1.396390 0.498846 3 6 0 0.291156 -1.396279 0.498815 4 6 0 1.235172 -0.681425 -0.291832 5 1 0 1.844765 1.234904 -1.022595 6 1 0 1.845345 -1.234137 -1.022545 7 6 0 -1.421360 0.719874 -0.222984 8 1 0 -2.071185 1.224241 0.512036 9 1 0 -1.371233 1.224798 -1.201855 10 6 0 -1.421042 -0.720452 -0.222974 11 1 0 -2.070659 -1.225082 0.512051 12 1 0 -1.370724 -1.225356 -1.201848 13 1 0 0.232913 -2.487914 0.364666 14 1 0 0.231861 2.487999 0.364702 15 1 0 0.118117 -1.066042 1.538027 16 1 0 0.117715 1.066062 1.538055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423834 0.000000 3 C 2.415515 2.792669 0.000000 4 C 1.363361 2.415518 1.423836 0.000000 5 H 1.100792 2.180901 3.413431 2.139610 0.000000 6 H 2.139612 3.413440 2.180902 1.100792 2.469041 7 C 2.657393 1.977241 2.816346 3.004254 3.401796 8 H 3.445331 2.368075 3.528165 3.899969 4.205933 9 H 2.813287 2.384004 3.539189 3.354873 3.221006 10 C 3.004213 2.816331 1.977206 2.657393 3.889512 11 H 3.899933 3.528141 2.368048 3.445332 4.872085 12 H 3.354845 3.539191 2.383970 2.813305 4.052701 13 H 3.388639 3.887049 1.101388 2.167699 4.287416 14 H 2.167704 1.101387 3.887045 3.388645 2.469069 15 H 2.766042 2.678285 1.104066 2.178102 3.851292 16 H 2.178099 1.104064 2.678288 2.766027 3.093241 6 7 8 9 10 6 H 0.000000 7 C 3.889579 0.000000 8 H 4.872142 1.103137 0.000000 9 H 4.052763 1.102565 1.851312 0.000000 10 C 3.401833 1.440326 2.178246 2.178230 0.000000 11 H 4.205966 2.178237 2.449323 3.070600 1.103139 12 H 3.221076 2.178223 3.070597 2.450154 1.102567 13 H 2.469059 3.656755 4.371576 4.337223 2.490946 14 H 4.287433 2.490940 2.631123 2.572875 3.656721 15 H 3.093235 2.942897 3.330329 3.869504 2.364226 16 H 3.851272 2.364288 2.422606 3.122382 2.942895 11 12 13 14 15 11 H 0.000000 12 H 1.851312 0.000000 13 H 2.631142 2.572872 0.000000 14 H 4.371530 4.337206 4.975913 0.000000 15 H 2.422531 3.122329 1.847072 3.744440 0.000000 16 H 3.330316 3.869511 3.744444 1.847076 2.132103 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303108 4.0002260 2.5164869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6187123794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940664427687E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=4.05D-08 Max=4.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.17D-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 0.002967429 -0.007905174 -0.005618361 2 6 -0.047519074 -0.013803348 -0.014144660 3 6 -0.047522829 0.013786704 -0.014139336 4 6 0.002960531 0.007907241 -0.005620843 5 1 0.001884529 0.000789457 0.002193456 6 1 0.001883568 -0.000788310 0.002192402 7 6 0.044815046 0.018734575 0.019090555 8 1 -0.001998017 -0.001279945 -0.001367042 9 1 -0.002067184 -0.001245503 -0.000299657 10 6 0.044818058 -0.018719566 0.019086304 11 1 -0.001998729 0.001278563 -0.001367373 12 1 -0.002068300 0.001244361 -0.000299907 13 1 -0.000954029 0.000717004 -0.000666407 14 1 -0.000951835 -0.000716833 -0.000665522 15 1 0.002876731 -0.001175215 0.000813682 16 1 0.002874105 0.001175991 0.000812705 ------------------------------------------------------------------- Cartesian Forces: Max 0.047522829 RMS 0.015151430 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 = 0.000011761 at pt 45 Maximum DWI gradient std dev = 0.005158636 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235742 0.679399 -0.293723 2 6 0 0.273904 1.391447 0.493644 3 6 0 0.274470 -1.391342 0.493614 4 6 0 1.236043 -0.678887 -0.293712 5 1 0 1.852803 1.238361 -1.013233 6 1 0 1.853379 -1.237590 -1.013188 7 6 0 -1.405479 0.726175 -0.216177 8 1 0 -2.079071 1.218994 0.506849 9 1 0 -1.379069 1.219658 -1.203064 10 6 0 -1.405160 -0.726748 -0.216169 11 1 0 -2.078547 -1.219840 0.506863 12 1 0 -1.378564 -1.220219 -1.203058 13 1 0 0.228559 -2.484842 0.361681 14 1 0 0.227515 2.484927 0.361720 15 1 0 0.129345 -1.070638 1.541327 16 1 0 0.128934 1.070661 1.541351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432511 0.000000 3 C 2.414934 2.782788 0.000000 4 C 1.358286 2.414937 1.432513 0.000000 5 H 1.100409 2.187929 3.417171 2.138678 0.000000 6 H 2.138680 3.417179 2.187931 1.100409 2.475951 7 C 2.642773 1.940815 2.794621 2.992967 3.393234 8 H 3.452544 2.359323 3.514709 3.902925 4.215526 9 H 2.820641 2.375005 3.525652 3.357112 3.237496 10 C 2.992929 2.794608 1.940782 2.642774 3.887324 11 H 3.902891 3.514687 2.359297 3.452544 4.879443 12 H 3.357087 3.525656 2.374974 2.820660 4.064774 13 H 3.384729 3.878799 1.102387 2.169340 4.288449 14 H 2.169345 1.102386 3.878796 3.384735 2.466979 15 H 2.766613 2.679627 1.105267 2.178443 3.850657 16 H 2.178441 1.105265 2.679626 2.766598 3.086382 6 7 8 9 10 6 H 0.000000 7 C 3.887384 0.000000 8 H 4.879496 1.104248 0.000000 9 H 4.064829 1.103707 1.847649 0.000000 10 C 3.393269 1.452922 2.182389 2.182461 0.000000 11 H 4.215557 2.182380 2.438834 3.060110 1.104249 12 H 3.237563 2.182455 3.060107 2.439877 1.103708 13 H 2.466970 3.648922 4.366306 4.330844 2.468571 14 H 4.288465 2.468571 2.635145 2.574989 3.648895 15 H 3.086375 2.945003 3.345094 3.879749 2.358338 16 H 3.850637 2.358390 2.442843 3.134978 2.944996 11 12 13 14 15 11 H 0.000000 12 H 1.847649 0.000000 13 H 2.635156 2.574980 0.000000 14 H 4.366267 4.330835 4.969768 0.000000 15 H 2.442779 3.134935 1.844283 3.747419 0.000000 16 H 3.345077 3.879751 3.747419 1.844287 2.141299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4472654 4.0410852 2.5331605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7723045645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000032 0.000000 0.000144 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857722834755E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=5.76D-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=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002130221 -0.006870426 -0.005604900 2 6 -0.052962729 -0.016194773 -0.017182526 3 6 -0.052967667 0.016175866 -0.017177830 4 6 0.002123668 0.006872112 -0.005607217 5 1 0.002134105 0.000928124 0.002602392 6 1 0.002133219 -0.000926975 0.002601444 7 6 0.050817896 0.019199551 0.021956363 8 1 -0.001796052 -0.001482068 -0.001400317 9 1 -0.001853994 -0.001448547 -0.000096280 10 6 0.050821668 -0.019182007 0.021952613 11 1 -0.001796821 0.001480804 -0.001400588 12 1 -0.001855082 0.001447577 -0.000096519 13 1 -0.001259552 0.000872631 -0.000844667 14 1 -0.001257604 -0.000872661 -0.000843972 15 1 0.002795509 -0.001218392 0.000571403 16 1 0.002793215 0.001219183 0.000570602 ------------------------------------------------------------------- Cartesian Forces: Max 0.052967667 RMS 0.016975874 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 = 0.000008678 at pt 45 Maximum DWI gradient std dev = 0.003848460 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # 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 1.236241 0.677449 -0.295387 2 6 0 0.257260 1.386255 0.488012 3 6 0 0.257824 -1.386156 0.487983 4 6 0 1.236540 -0.676937 -0.295377 5 1 0 1.860881 1.241968 -1.003308 6 1 0 1.861454 -1.241192 -1.003266 7 6 0 -1.389365 0.731942 -0.209176 8 1 0 -2.085216 1.213534 0.502109 9 1 0 -1.385178 1.214284 -1.203300 10 6 0 -1.389044 -0.732509 -0.209169 11 1 0 -2.084696 -1.214385 0.502121 12 1 0 -1.384678 -1.214849 -1.203295 13 1 0 0.223474 -2.481486 0.358319 14 1 0 0.222437 2.481570 0.358361 15 1 0 0.138989 -1.074902 1.543252 16 1 0 0.138570 1.074928 1.543273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440320 0.000000 3 C 2.414422 2.772410 0.000000 4 C 1.354386 2.414424 1.440322 0.000000 5 H 1.100004 2.194642 3.420639 2.138495 0.000000 6 H 2.138497 3.420647 2.194645 1.100004 2.483160 7 C 2.627585 1.904093 2.772292 2.981232 3.384504 8 H 3.457667 2.348878 3.499775 3.904347 4.223597 9 H 2.825657 2.363835 3.510297 3.357745 3.252332 10 C 2.981197 2.772280 1.904061 2.627586 3.884743 11 H 3.904315 3.499754 2.348852 3.457667 4.885444 12 H 3.357723 3.510302 2.363807 2.825677 4.075487 13 H 3.381109 3.870062 1.103513 2.170257 4.289433 14 H 2.170262 1.103512 3.870059 3.381116 2.464804 15 H 2.766819 2.680450 1.106613 2.177969 3.849385 16 H 2.177967 1.106611 2.680446 2.766803 3.078853 6 7 8 9 10 6 H 0.000000 7 C 3.884799 0.000000 8 H 4.885492 1.105470 0.000000 9 H 4.075537 1.104968 1.843495 0.000000 10 C 3.384536 1.464452 2.185785 2.185936 0.000000 11 H 4.223625 2.185776 2.427918 3.048970 1.105472 12 H 3.252396 2.185930 3.048967 2.429134 1.104969 13 H 2.464796 3.639975 4.359346 4.322631 2.445644 14 H 4.289448 2.445649 2.637014 2.574729 3.639954 15 H 3.078845 2.944750 3.356784 3.886773 2.350126 16 H 3.849364 2.350170 2.459362 3.144025 2.944739 11 12 13 14 15 11 H 0.000000 12 H 1.843494 0.000000 13 H 2.637020 2.574716 0.000000 14 H 4.359313 4.322627 4.963056 0.000000 15 H 2.459305 3.143988 1.841109 3.749590 0.000000 16 H 3.356763 3.886772 3.749587 1.841112 2.149830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4663492 4.0848322 2.5506689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9519455608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767143712553E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.63D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001075086 -0.005661799 -0.005319542 2 6 -0.056644003 -0.018135327 -0.019852181 3 6 -0.056649808 0.018114748 -0.019847899 4 6 0.001069010 0.005663034 -0.005321743 5 1 0.002286124 0.001033655 0.002943489 6 1 0.002285326 -0.001032510 0.002942632 7 6 0.055251052 0.018834658 0.024179998 8 1 -0.001442425 -0.001625421 -0.001342290 9 1 -0.001495305 -0.001598425 0.000140011 10 6 0.055255001 -0.018815102 0.024176598 11 1 -0.001443241 0.001624330 -0.001342522 12 1 -0.001496360 0.001597650 0.000139792 13 1 -0.001558256 0.001007521 -0.001013226 14 1 -0.001556522 -0.001007748 -0.001012683 15 1 0.002533159 -0.001195710 0.000265107 16 1 0.002531161 0.001196447 0.000264458 ------------------------------------------------------------------- Cartesian Forces: Max 0.056649808 RMS 0.018284175 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 = 0.000006257 at pt 45 Maximum DWI gradient std dev = 0.002893726 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # 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 1.236395 0.675960 -0.296851 2 6 0 0.240696 1.380857 0.481991 3 6 0 0.241258 -1.380764 0.481963 4 6 0 1.236693 -0.675447 -0.296842 5 1 0 1.868887 1.245682 -0.992881 6 1 0 1.869457 -1.244902 -0.992842 7 6 0 -1.373073 0.737211 -0.202010 8 1 0 -2.089636 1.207956 0.497909 9 1 0 -1.389592 1.208758 -1.202666 10 6 0 -1.372751 -0.737772 -0.202004 11 1 0 -2.089118 -1.208811 0.497921 12 1 0 -1.389095 -1.209325 -1.202661 13 1 0 0.217699 -2.477891 0.354599 14 1 0 0.216668 2.477975 0.354642 15 1 0 0.147016 -1.078795 1.543928 16 1 0 0.146591 1.078824 1.543948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447375 0.000000 3 C 2.413911 2.761622 0.000000 4 C 1.351408 2.413914 1.447377 0.000000 5 H 1.099584 2.201029 3.423823 2.138896 0.000000 6 H 2.138897 3.423829 2.201032 1.099584 2.490584 7 C 2.611910 1.867187 2.749492 2.969087 3.375548 8 H 3.460801 2.336791 3.483503 3.904267 4.230104 9 H 2.828459 2.350643 3.493318 3.356802 3.265433 10 C 2.969054 2.749482 1.867157 2.611911 3.881726 11 H 3.904237 3.483485 2.336766 3.460801 4.890074 12 H 3.356783 3.493324 2.350617 2.828479 4.084790 13 H 3.377707 3.860919 1.104746 2.170605 4.290352 14 H 2.170609 1.104745 3.860917 3.377714 2.462559 15 H 2.766655 2.680742 1.108077 2.176814 3.847523 16 H 2.176813 1.108076 2.680736 2.766639 3.070773 6 7 8 9 10 6 H 0.000000 7 C 3.881777 0.000000 8 H 4.890120 1.106775 0.000000 9 H 4.084835 1.106319 1.839026 0.000000 10 C 3.375577 1.474983 2.188530 2.188741 0.000000 11 H 4.230129 2.188521 2.416767 3.037429 1.106776 12 H 3.265494 2.188736 3.037425 2.418084 1.106320 13 H 2.462552 3.630049 4.350840 4.312753 2.422262 14 H 4.290366 2.422271 2.636761 2.572195 3.630032 15 H 3.070764 2.942253 3.365412 3.890738 2.339716 16 H 3.847502 2.339754 2.472161 3.149702 2.942239 11 12 13 14 15 11 H 0.000000 12 H 1.839025 0.000000 13 H 2.636762 2.572179 0.000000 14 H 4.350812 4.312754 4.955866 0.000000 15 H 2.472111 3.149671 1.837653 3.750981 0.000000 16 H 3.365388 3.890735 3.750977 1.837656 2.157619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4874572 4.1313200 2.5689621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1562441332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671167759411E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-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 -0.000028430 -0.004541451 -0.004902733 2 6 -0.059006156 -0.019635931 -0.022116166 3 6 -0.059012477 0.019614112 -0.022112148 4 6 -0.000034023 0.004542221 -0.004904838 5 1 0.002362391 0.001111354 0.003226587 6 1 0.002361680 -0.001110226 0.003225804 7 6 0.058427283 0.018031756 0.025861847 8 1 -0.001018405 -0.001718325 -0.001222466 9 1 -0.001073406 -0.001704127 0.000372889 10 6 0.058431005 -0.018010606 0.025858674 11 1 -0.001019259 0.001717438 -0.001222673 12 1 -0.001074424 0.001703554 0.000372688 13 1 -0.001831101 0.001116892 -0.001166789 14 1 -0.001829562 -0.001117303 -0.001166373 15 1 0.002173307 -0.001134252 -0.000051890 16 1 0.002171576 0.001134895 -0.000052413 ------------------------------------------------------------------- Cartesian Forces: Max 0.059012477 RMS 0.019199938 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 = 0.000004948 at pt 33 Maximum DWI gradient std dev = 0.002229514 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74595 # 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 1.236243 0.674819 -0.298137 2 6 0 0.224239 1.375301 0.475627 3 6 0 0.224800 -1.375214 0.475600 4 6 0 1.236539 -0.674306 -0.298128 5 1 0 1.876752 1.249477 -0.981991 6 1 0 1.877320 -1.248694 -0.981954 7 6 0 -1.356657 0.742032 -0.194712 8 1 0 -2.092435 1.202329 0.494295 9 1 0 -1.392431 1.203130 -1.201287 10 6 0 -1.356334 -0.742587 -0.194707 11 1 0 -2.091920 -1.203186 0.494307 12 1 0 -1.391938 -1.203699 -1.201283 13 1 0 0.211301 -2.474107 0.350541 14 1 0 0.210274 2.474189 0.350585 15 1 0 0.153496 -1.082325 1.543514 16 1 0 0.153066 1.082355 1.543532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453800 0.000000 3 C 2.413363 2.750514 0.000000 4 C 1.349126 2.413366 1.453802 0.000000 5 H 1.099155 2.207098 3.426736 2.139739 0.000000 6 H 2.139740 3.426742 2.207101 1.099154 2.498171 7 C 2.595831 1.830196 2.726363 2.956581 3.366340 8 H 3.462125 2.323197 3.466071 3.902788 4.235102 9 H 2.829261 2.335660 3.474945 3.354392 3.276858 10 C 2.956550 2.726354 1.830167 2.595832 3.878270 11 H 3.902760 3.466054 2.323173 3.462124 4.893400 12 H 3.354375 3.474952 2.335636 2.829281 4.092737 13 H 3.374467 3.851461 1.106069 2.170522 4.291206 14 H 2.170526 1.106068 3.851460 3.374473 2.460250 15 H 2.766147 2.680543 1.109643 2.175110 3.845138 16 H 2.175109 1.109641 2.680535 2.766131 3.062236 6 7 8 9 10 6 H 0.000000 7 C 3.878317 0.000000 8 H 4.893442 1.108140 0.000000 9 H 4.092777 1.107739 1.834395 0.000000 10 C 3.366366 1.484619 2.190723 2.190964 0.000000 11 H 4.235125 2.190714 2.405514 3.025670 1.108141 12 H 3.276916 2.190958 3.025665 2.406829 1.107740 13 H 2.460244 3.619301 4.340973 4.301418 2.398528 14 H 4.291219 2.398539 2.634530 2.567599 3.619289 15 H 3.062227 2.937732 3.371158 3.891931 2.327320 16 H 3.845116 2.327353 2.481444 3.152329 2.937716 11 12 13 14 15 11 H 0.000000 12 H 1.834394 0.000000 13 H 2.634528 2.567580 0.000000 14 H 4.340949 4.301422 4.948296 0.000000 15 H 2.481398 3.152302 1.834008 3.751678 0.000000 16 H 3.371132 3.891926 3.751672 1.834011 2.164680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104113 4.1803252 2.5879503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3830417826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571586388180E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085308 -0.003595098 -0.004431047 2 6 -0.060219436 -0.020675370 -0.023916879 3 6 -0.060225894 0.020652675 -0.023912998 4 6 -0.001090450 0.003595425 -0.004433071 5 1 0.002380500 0.001165811 0.003458791 6 1 0.002379873 -0.001164711 0.003458069 7 6 0.060443900 0.016978062 0.027024284 8 1 -0.000578390 -0.001769714 -0.001064243 9 1 -0.000643751 -0.001774655 0.000581750 10 6 0.060447079 -0.016955706 0.027021229 11 1 -0.000579276 0.001769040 -0.001064435 12 1 -0.000644735 0.001774281 0.000581561 13 1 -0.002065418 0.001197397 -0.001302420 14 1 -0.002064064 -0.001197971 -0.001302117 15 1 0.001773432 -0.001054073 -0.000349024 16 1 0.001771939 0.001054607 -0.000349448 ------------------------------------------------------------------- Cartesian Forces: Max 0.060447079 RMS 0.019759454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001776395 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99538 # 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 1.235818 0.673936 -0.299266 2 6 0 0.207912 1.369630 0.468964 3 6 0 0.208471 -1.369549 0.468939 4 6 0 1.236112 -0.673423 -0.299258 5 1 0 1.884456 1.253345 -0.970633 6 1 0 1.885022 -1.252558 -0.970598 7 6 0 -1.340158 0.746454 -0.187306 8 1 0 -2.093764 1.196683 0.491275 9 1 0 -1.393868 1.197415 -1.199287 10 6 0 -1.339834 -0.747004 -0.187302 11 1 0 -2.093252 -1.197541 0.491286 12 1 0 -1.393378 -1.197984 -1.199283 13 1 0 0.204341 -2.470180 0.346153 14 1 0 0.203318 2.470260 0.346199 15 1 0 0.158558 -1.085530 1.542167 16 1 0 0.158123 1.085562 1.542184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459711 0.000000 3 C 2.412761 2.739179 0.000000 4 C 1.347360 2.412763 1.459714 0.000000 5 H 1.098717 2.212863 3.429412 2.140918 0.000000 6 H 2.140919 3.429418 2.212866 1.098717 2.505903 7 C 2.579427 1.793198 2.703031 2.943765 3.356884 8 H 3.461840 2.308272 3.447656 3.900041 4.238705 9 H 2.828306 2.319142 3.455397 3.350654 3.286764 10 C 2.943737 2.703024 1.793171 2.579428 3.874409 11 H 3.900014 3.447640 2.308249 3.461839 4.895530 12 H 3.350640 3.455404 2.319120 2.828326 4.099450 13 H 3.371346 3.841775 1.107466 2.170125 4.292010 14 H 2.170128 1.107465 3.841773 3.371353 2.457875 15 H 2.765337 2.679928 1.111295 2.172970 3.842294 16 H 2.172970 1.111294 2.679918 2.765321 3.053297 6 7 8 9 10 6 H 0.000000 7 C 3.874453 0.000000 8 H 4.895569 1.109550 0.000000 9 H 4.099486 1.109214 1.829714 0.000000 10 C 3.356909 1.493458 2.192440 2.192669 0.000000 11 H 4.238726 2.192432 2.394224 3.013800 1.109551 12 H 3.286819 2.192663 3.013795 2.395399 1.109215 13 H 2.457870 3.607879 4.329923 4.288812 2.374529 14 H 4.292022 2.374542 2.630520 2.561184 3.607870 15 H 3.053287 2.931449 3.374289 3.890686 2.313188 16 H 3.842273 2.313217 2.487520 3.152277 2.931432 11 12 13 14 15 11 H 0.000000 12 H 1.829713 0.000000 13 H 2.630515 2.561164 0.000000 14 H 4.329902 4.288819 4.940440 0.000000 15 H 2.487478 3.152253 1.830246 3.751798 0.000000 16 H 3.374262 3.890679 3.751790 1.830248 2.171093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350190 4.2316094 2.6075304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6300502254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470158249816E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.36D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042675 -0.002825667 -0.003941500 2 6 -0.060248365 -0.021194406 -0.025169800 3 6 -0.060254559 0.021171225 -0.025165947 4 6 -0.002047397 0.002825592 -0.003943452 5 1 0.002353312 0.001199894 0.003643597 6 1 0.002352762 -0.001198830 0.003642925 7 6 0.061224417 0.015722546 0.027625443 8 1 -0.000157823 -0.001786198 -0.000883903 9 1 -0.000241560 -0.001816187 0.000754771 10 6 0.061226775 -0.015699408 0.027622414 11 1 -0.000158736 0.001785736 -0.000884086 12 1 -0.000242513 0.001816000 0.000754589 13 1 -0.002252753 0.001245287 -0.001418627 14 1 -0.002251577 -0.001246004 -0.001418424 15 1 0.001370987 -0.000968853 -0.000608826 16 1 0.001369705 0.000969274 -0.000609174 ------------------------------------------------------------------- Cartesian Forces: Max 0.061226775 RMS 0.019935904 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 = 0.000005358 at pt 19 Maximum DWI gradient std dev = 0.001481080 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24481 # 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 1.235149 0.673243 -0.300263 2 6 0 0.191729 1.363888 0.462039 3 6 0 0.192286 -1.363813 0.462014 4 6 0 1.235442 -0.672730 -0.300255 5 1 0 1.892024 1.257298 -0.958745 6 1 0 1.892588 -1.256508 -0.958712 7 6 0 -1.323610 0.750516 -0.179811 8 1 0 -2.093785 1.191018 0.488837 9 1 0 -1.394082 1.191594 -1.196773 10 6 0 -1.323286 -0.751059 -0.179807 11 1 0 -2.093276 -1.191878 0.488847 12 1 0 -1.393595 -1.192164 -1.196770 13 1 0 0.196855 -2.466149 0.341420 14 1 0 0.195835 2.466227 0.341466 15 1 0 0.162359 -1.088478 1.540026 16 1 0 0.161920 1.088511 1.540041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465203 0.000000 3 C 2.412101 2.727701 0.000000 4 C 1.345974 2.412103 1.465205 0.000000 5 H 1.098273 2.218330 3.431893 2.142363 0.000000 6 H 2.142363 3.431899 2.218334 1.098272 2.513806 7 C 2.562758 1.756260 2.679603 2.930680 3.347218 8 H 3.460140 2.292199 3.428411 3.896149 4.241056 9 H 2.825823 2.301334 3.434858 3.345721 3.295371 10 C 2.930654 2.679596 1.756235 2.562759 3.870201 11 H 3.896124 3.428396 2.292177 3.460139 4.896590 12 H 3.345708 3.434865 2.301314 2.825843 4.105096 13 H 3.368322 3.831939 1.108922 2.169507 4.292795 14 H 2.169511 1.108921 3.831938 3.368329 2.455424 15 H 2.764272 2.678995 1.113020 2.170481 3.839044 16 H 2.170481 1.113019 2.678985 2.764256 3.043958 6 7 8 9 10 6 H 0.000000 7 C 3.870241 0.000000 8 H 4.896626 1.110991 0.000000 9 H 4.105129 1.110733 1.825066 0.000000 10 C 3.347241 1.501575 2.193722 2.193885 0.000000 11 H 4.241075 2.193714 2.382896 3.001854 1.110993 12 H 3.295423 2.193880 3.001848 2.383758 1.110734 13 H 2.455419 3.595891 4.317827 4.275068 2.350328 14 H 4.292806 2.350342 2.624926 2.553175 3.595884 15 H 3.043947 2.923669 3.375098 3.887326 2.297568 16 H 3.839022 2.297593 2.490732 3.149909 2.923651 11 12 13 14 15 11 H 0.000000 12 H 1.825064 0.000000 13 H 2.624919 2.553154 0.000000 14 H 4.317810 4.275076 4.932376 0.000000 15 H 2.490694 3.149888 1.826424 3.751478 0.000000 16 H 3.375069 3.887318 3.751470 1.826427 2.176989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5611105 4.2849590 2.6276028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8952597496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = 0.368893343876E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.23D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002866144 -0.002206220 -0.003448972 2 6 -0.058915241 -0.021097039 -0.025763379 3 6 -0.058920776 0.021073848 -0.025759475 4 6 -0.002870458 0.002205794 -0.003450852 5 1 0.002289594 0.001214178 0.003780564 6 1 0.002289119 -0.001213158 0.003779933 7 6 0.060563284 0.014230852 0.027575046 8 1 0.000219181 -0.001770839 -0.000691646 9 1 0.000110894 -0.001831011 0.000884016 10 6 0.060564582 -0.014207454 0.027571980 11 1 0.000218248 0.001770577 -0.000691824 12 1 0.000109969 0.001830992 0.000883833 13 1 -0.002386303 0.001255364 -0.001514436 14 1 -0.002385305 -0.001256197 -0.001514324 15 1 0.000990229 -0.000887719 -0.000820085 16 1 0.000989128 0.000888033 -0.000820377 ------------------------------------------------------------------- Cartesian Forces: Max 0.060564582 RMS 0.019659458 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= -0.0004663451 Current lowest Hessian eigenvalue = 0.0020904935 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006291 at pt 19 Maximum DWI gradient std dev = 0.001315221 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49426 # 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 1.234255 0.672689 -0.301148 2 6 0 0.175707 1.358119 0.454873 3 6 0 0.176263 -1.358051 0.454850 4 6 0 1.234547 -0.672177 -0.301140 5 1 0 1.899531 1.261371 -0.946186 6 1 0 1.900094 -1.260577 -0.946155 7 6 0 -1.307044 0.754231 -0.172236 8 1 0 -2.092643 1.185304 0.486971 9 1 0 -1.393238 1.185614 -1.193833 10 6 0 -1.306719 -0.754768 -0.172234 11 1 0 -2.092137 -1.186164 0.486981 12 1 0 -1.392754 -1.186184 -1.193831 13 1 0 0.188833 -2.462051 0.336283 14 1 0 0.187816 2.462125 0.336329 15 1 0 0.165058 -1.091255 1.537201 16 1 0 0.164616 1.091289 1.537215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470341 0.000000 3 C 2.411386 2.716170 0.000000 4 C 1.344866 2.411389 1.470343 0.000000 5 H 1.097821 2.223487 3.434228 2.144036 0.000000 6 H 2.144037 3.434233 2.223490 1.097821 2.521947 7 C 2.545872 1.719446 2.656157 2.917351 3.337410 8 H 3.457188 2.275150 3.408462 3.891214 4.242307 9 H 2.822003 2.282450 3.413462 3.339692 3.302937 10 C 2.917328 2.656151 1.719425 2.545874 3.865728 11 H 3.891190 3.408449 2.275130 3.457187 4.896713 12 H 3.339681 3.413469 2.282433 2.822022 4.109865 13 H 3.365385 3.822032 1.110420 2.168750 4.293609 14 H 2.168753 1.110419 3.822031 3.365391 2.452880 15 H 2.763007 2.677868 1.114805 2.167702 3.835420 16 H 2.167702 1.114803 2.677857 2.762990 3.034161 6 7 8 9 10 6 H 0.000000 7 C 3.865764 0.000000 8 H 4.896746 1.112449 0.000000 9 H 4.109894 1.112286 1.820513 0.000000 10 C 3.337431 1.508999 2.194562 2.194592 0.000000 11 H 4.242325 2.194555 2.371468 2.989804 1.112451 12 H 3.302987 2.194587 2.989798 2.371799 1.112287 13 H 2.452876 3.583393 4.304768 4.260242 2.325958 14 H 4.293619 2.325972 2.617911 2.543739 3.583388 15 H 3.034151 2.914632 3.373858 3.882134 2.280684 16 H 3.835399 2.280705 2.491399 3.145542 2.914613 11 12 13 14 15 11 H 0.000000 12 H 1.820512 0.000000 13 H 2.617903 2.543717 0.000000 14 H 4.304753 4.260252 4.924176 0.000000 15 H 2.491365 3.145524 1.822595 3.750883 0.000000 16 H 3.373829 3.882126 3.750873 1.822597 2.182544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885592 4.3402054 2.6480778 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1771528812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270234681683E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003524470 -0.001703987 -0.002956121 2 6 -0.055952600 -0.020256743 -0.025563847 3 6 -0.055957126 0.020234164 -0.025559861 4 6 -0.003528384 0.001703271 -0.002957942 5 1 0.002194782 0.001206466 0.003864786 6 1 0.002194378 -0.001205494 0.003864185 7 6 0.058166236 0.012425109 0.026749292 8 1 0.000533996 -0.001722708 -0.000493343 9 1 0.000398098 -0.001817194 0.000962534 10 6 0.058166302 -0.012402124 0.026746171 11 1 0.000533053 0.001722626 -0.000493517 12 1 0.000397202 0.001817319 0.000962349 13 1 -0.002458522 0.001220509 -0.001588582 14 1 -0.002457704 -0.001221432 -0.001588552 15 1 0.000647853 -0.000817187 -0.000973650 16 1 0.000646904 0.000817404 -0.000973902 ------------------------------------------------------------------- Cartesian Forces: Max 0.058166302 RMS 0.018832982 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 = 0.000007483 at pt 19 Maximum DWI gradient std dev = 0.001271794 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74370 # 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 1.233141 0.672238 -0.301938 2 6 0 0.159874 1.352377 0.447472 3 6 0 0.160429 -1.352315 0.447450 4 6 0 1.233432 -0.671726 -0.301931 5 1 0 1.907113 1.265620 -0.932703 6 1 0 1.907675 -1.264823 -0.932674 7 6 0 -1.290487 0.757584 -0.164583 8 1 0 -2.090453 1.179479 0.485686 9 1 0 -1.391470 1.179385 -1.190532 10 6 0 -1.290163 -0.758114 -0.164581 11 1 0 -2.089950 -1.180339 0.485695 12 1 0 -1.390989 -1.179954 -1.190530 13 1 0 0.180205 -2.457922 0.330622 14 1 0 0.179191 2.457993 0.330668 15 1 0 0.166805 -1.093981 1.533768 16 1 0 0.166360 1.094016 1.533782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475163 0.000000 3 C 2.410624 2.704692 0.000000 4 C 1.343964 2.410627 1.475164 0.000000 5 H 1.097362 2.228284 3.436467 2.145933 0.000000 6 H 2.145933 3.436472 2.228287 1.097362 2.530443 7 C 2.528804 1.682836 2.632758 2.903783 3.327575 8 H 3.453103 2.257283 3.387907 3.885294 4.242615 9 H 2.816981 2.262665 3.391295 3.332617 3.309768 10 C 2.903762 2.632752 1.682817 2.528806 3.861098 11 H 3.885273 3.387893 2.257265 3.453102 4.896027 12 H 3.332607 3.391301 2.262650 2.817001 4.113974 13 H 3.362545 3.812144 1.111938 2.167927 4.294527 14 H 2.167930 1.111937 3.812143 3.362550 2.450219 15 H 2.761597 2.676706 1.116631 2.164668 3.831432 16 H 2.164668 1.116630 2.676693 2.761581 3.023775 6 7 8 9 10 6 H 0.000000 7 C 3.861131 0.000000 8 H 4.896057 1.113908 0.000000 9 H 4.114001 1.113861 1.816118 0.000000 10 C 3.327595 1.515698 2.194898 2.194707 0.000000 11 H 4.242630 2.194892 2.359818 2.977568 1.113909 12 H 3.309815 2.194703 2.977562 2.359339 1.113862 13 H 2.450215 3.570383 4.290759 4.244299 2.301424 14 H 4.294537 2.301438 2.609580 2.532956 3.570380 15 H 3.023765 2.904546 3.370802 3.875336 2.262731 16 H 3.831410 2.262749 2.489782 3.139428 2.904527 11 12 13 14 15 11 H 0.000000 12 H 1.816116 0.000000 13 H 2.609572 2.532934 0.000000 14 H 4.290745 4.244310 4.915915 0.000000 15 H 2.489751 3.139413 1.818811 3.750216 0.000000 16 H 3.370773 3.875326 3.750206 1.818813 2.187997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6172898 4.3972339 2.6688733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4747671799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177160766627E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003978679 -0.001288961 -0.002457873 2 6 -0.051049918 -0.018526523 -0.024423856 3 6 -0.051053179 0.018505368 -0.024419836 4 6 -0.003982175 0.001288030 -0.002459635 5 1 0.002071403 0.001170987 0.003885575 6 1 0.002071063 -0.001170069 0.003885000 7 6 0.053688042 0.010215916 0.025005520 8 1 0.000769333 -0.001636618 -0.000292508 9 1 0.000606384 -0.001768255 0.000982982 10 6 0.053686832 -0.010194227 0.025002407 11 1 0.000768395 0.001636694 -0.000292683 12 1 0.000605523 0.001768497 0.000982792 13 1 -0.002458737 0.001131627 -0.001638691 14 1 -0.002458106 -0.001132603 -0.001638734 15 1 0.000357322 -0.000762939 -0.001060117 16 1 0.000356499 0.000763076 -0.001060341 ------------------------------------------------------------------- Cartesian Forces: Max 0.053688042 RMS 0.017345960 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 = 0.000008793 at pt 19 Maximum DWI gradient std dev = 0.001371596 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99315 # 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 1.231798 0.671863 -0.302647 2 6 0 0.144279 1.346740 0.439813 3 6 0 0.144833 -1.346685 0.439793 4 6 0 1.232088 -0.671351 -0.302640 5 1 0 1.915003 1.270137 -0.917857 6 1 0 1.915563 -1.269336 -0.917830 7 6 0 -1.273982 0.760508 -0.156837 8 1 0 -2.087291 1.173448 0.485037 9 1 0 -1.388881 1.172761 -1.186916 10 6 0 -1.273658 -0.761031 -0.156836 11 1 0 -2.086791 -1.174308 0.485046 12 1 0 -1.388403 -1.173329 -1.186915 13 1 0 0.170812 -2.453815 0.324209 14 1 0 0.169800 2.453882 0.324255 15 1 0 0.167734 -1.096836 1.529768 16 1 0 0.167286 1.096871 1.529781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479663 0.000000 3 C 2.409822 2.693424 0.000000 4 C 1.343214 2.409824 1.479664 0.000000 5 H 1.096897 2.232621 3.438672 2.148078 0.000000 6 H 2.148078 3.438676 2.232623 1.096897 2.539473 7 C 2.511583 1.646549 2.609457 2.889960 3.317905 8 H 3.447953 2.238745 3.366822 3.878401 4.242147 9 H 2.810834 2.242119 3.368392 3.324480 3.316251 10 C 2.889941 2.609451 1.646534 2.511586 3.856469 11 H 3.878381 3.366809 2.238730 3.447952 4.894671 12 H 3.324472 3.368398 2.242107 2.810853 4.117694 13 H 3.359836 3.802405 1.113450 2.167124 4.295666 14 H 2.167127 1.113449 3.802404 3.359841 2.447412 15 H 2.760121 2.675745 1.118479 2.161390 3.827058 16 H 2.161390 1.118478 2.675732 2.760105 3.012551 6 7 8 9 10 6 H 0.000000 7 C 3.856498 0.000000 8 H 4.894698 1.115344 0.000000 9 H 4.117717 1.115445 1.811961 0.000000 10 C 3.317924 1.521540 2.194586 2.194059 0.000000 11 H 4.242161 2.194581 2.347756 2.965007 1.115345 12 H 3.316296 2.194055 2.965001 2.346089 1.115446 13 H 2.447408 3.556784 4.275737 4.227078 2.276711 14 H 4.295674 2.276724 2.599966 2.520793 3.556781 15 H 3.012540 2.893598 3.366123 3.867104 2.243882 16 H 3.827037 2.243896 2.486055 3.131750 2.893579 11 12 13 14 15 11 H 0.000000 12 H 1.811960 0.000000 13 H 2.599958 2.520772 0.000000 14 H 4.275725 4.227090 4.907697 0.000000 15 H 2.486027 3.131737 1.815151 3.749782 0.000000 16 H 3.366094 3.867093 3.749771 1.815152 2.193707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6472777 4.4559808 2.6898990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7876234788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = 0.932091838007E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004170833 -0.000935319 -0.001941946 2 6 -0.043905410 -0.015753967 -0.022195775 3 6 -0.043907311 0.015735262 -0.022191873 4 6 -0.004173892 0.000934273 -0.001943648 5 1 0.001918629 0.001096613 0.003823603 6 1 0.001918350 -0.001095759 0.003823048 7 6 0.046774419 0.007537745 0.022199181 8 1 0.000906228 -0.001502434 -0.000092473 9 1 0.000719651 -0.001672173 0.000937398 10 6 0.046772076 -0.007518463 0.022196229 11 1 0.000905322 0.001502630 -0.000092649 12 1 0.000718843 0.001672494 0.000937208 13 1 -0.002370143 0.000978066 -0.001660192 14 1 -0.002369707 -0.000979049 -0.001660300 15 1 0.000132249 -0.000731537 -0.001068805 16 1 0.000131528 0.000731617 -0.001069005 ------------------------------------------------------------------- Cartesian Forces: Max 0.046774419 RMS 0.015090334 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 = 0.000010072 at pt 19 Maximum DWI gradient std dev = 0.001682751 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24259 # 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 1.230194 0.671545 -0.303276 2 6 0 0.129025 1.341351 0.431828 3 6 0 0.129578 -1.341303 0.431809 4 6 0 1.230483 -0.671033 -0.303270 5 1 0 1.923624 1.275058 -0.900847 6 1 0 1.924183 -1.274254 -0.900822 7 6 0 -1.257612 0.762856 -0.148966 8 1 0 -2.083182 1.167066 0.485175 9 1 0 -1.385557 1.165505 -1.183010 10 6 0 -1.257290 -0.763372 -0.148966 11 1 0 -2.082687 -1.167925 0.485183 12 1 0 -1.385082 -1.166072 -1.183010 13 1 0 0.160352 -2.449829 0.316591 14 1 0 0.159341 2.449892 0.316636 15 1 0 0.167982 -1.100149 1.525189 16 1 0 0.167531 1.100184 1.525201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483776 0.000000 3 C 2.408995 2.682654 0.000000 4 C 1.342578 2.408997 1.483777 0.000000 5 H 1.096433 2.236292 3.440918 2.150538 0.000000 6 H 2.150538 3.440921 2.236293 1.096433 2.549312 7 C 2.494259 1.610820 2.586326 2.875841 3.308767 8 H 3.441752 2.219703 3.345306 3.870482 4.241133 9 H 2.803583 2.220941 3.344751 3.315189 3.322995 10 C 2.875825 2.586320 1.610809 2.494263 3.852107 11 H 3.870464 3.345293 2.219691 3.441751 4.892828 12 H 3.315182 3.344756 2.220932 2.803602 4.121440 13 H 3.357346 3.793061 1.114923 2.166455 4.297217 14 H 2.166457 1.114922 3.793061 3.357350 2.444421 15 H 2.758709 2.675422 1.120317 2.157849 3.822242 16 H 2.157849 1.120317 2.675408 2.758693 3.000025 6 7 8 9 10 6 H 0.000000 7 C 3.852133 0.000000 8 H 4.892853 1.116730 0.000000 9 H 4.121460 1.117024 1.808183 0.000000 10 C 3.308785 1.526228 2.193359 2.192320 0.000000 11 H 4.241147 2.193355 2.334991 2.951907 1.116731 12 H 3.323036 2.192318 2.951900 2.331577 1.117025 13 H 2.444417 3.542416 4.259553 4.208240 2.251797 14 H 4.297224 2.251807 2.589008 2.507050 3.542414 15 H 3.000014 2.881996 3.360005 3.857592 2.224324 16 H 3.822221 2.224334 2.480290 3.122620 2.881977 11 12 13 14 15 11 H 0.000000 12 H 1.808182 0.000000 13 H 2.589001 2.507030 0.000000 14 H 4.259542 4.208251 4.899722 0.000000 15 H 2.480266 3.122610 1.811741 3.750129 0.000000 16 H 3.359976 3.857581 3.750118 1.811742 2.200334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785241 4.5163949 2.7109997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1153077569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.223982836283E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.67D-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 -0.004005574 -0.000619627 -0.001384884 2 6 -0.034308481 -0.011809584 -0.018755993 3 6 -0.034309136 0.011794571 -0.018752490 4 6 -0.004008155 0.000618594 -0.001386506 5 1 0.001729677 0.000962586 0.003644216 6 1 0.001729446 -0.000961809 0.003643685 7 6 0.037127613 0.004409147 0.018210891 8 1 0.000921684 -0.001303242 0.000100532 9 1 0.000714564 -0.001508621 0.000818470 10 6 0.037124551 -0.004393627 0.018208373 11 1 0.000920855 0.001303514 0.000100356 12 1 0.000713841 0.001508972 0.000818291 13 1 -0.002164629 0.000749121 -0.001644307 14 1 -0.002164393 -0.000750046 -0.001644468 15 1 -0.000010612 -0.000732410 -0.000987998 16 1 -0.000011250 0.000732459 -0.000988169 ------------------------------------------------------------------- Cartesian Forces: Max 0.037127613 RMS 0.011986878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011091 at pt 19 Maximum DWI gradient std dev = 0.002408103 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49200 # 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 1.228273 0.671272 -0.303792 2 6 0 0.114361 1.336550 0.423335 3 6 0 0.114915 -1.336508 0.423318 4 6 0 1.228561 -0.670761 -0.303787 5 1 0 1.933884 1.280583 -0.880042 6 1 0 1.934442 -1.279773 -0.880021 7 6 0 -1.241606 0.764301 -0.140898 8 1 0 -2.078096 1.160110 0.486484 9 1 0 -1.381656 1.157204 -1.178805 10 6 0 -1.241286 -0.764811 -0.140900 11 1 0 -2.077605 -1.160967 0.486491 12 1 0 -1.381185 -1.157769 -1.178806 13 1 0 0.148244 -2.446211 0.306742 14 1 0 0.147235 2.446268 0.306786 15 1 0 0.167755 -1.104691 1.519939 16 1 0 0.167300 1.104727 1.519950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487316 0.000000 3 C 2.408202 2.673058 0.000000 4 C 1.342034 2.408204 1.487316 0.000000 5 H 1.095997 2.238881 3.443335 2.153437 0.000000 6 H 2.153437 3.443338 2.238881 1.095997 2.560356 7 C 2.476993 1.576222 2.563570 2.861410 3.301002 8 H 3.434469 2.200451 3.323610 3.861424 4.240034 9 H 2.795265 2.199337 3.320410 3.304595 3.331258 10 C 2.861396 2.563563 1.576216 2.476998 3.848593 11 H 3.861409 3.323597 2.200443 3.434469 4.890871 12 H 3.304590 3.320412 2.199332 2.795283 4.126075 13 H 3.355282 3.784709 1.116307 2.166114 4.299529 14 H 2.166117 1.116306 3.784709 3.355285 2.441208 15 H 2.757670 2.676761 1.122101 2.153969 3.816890 16 H 2.153969 1.122101 2.676747 2.757653 2.985248 6 7 8 9 10 6 H 0.000000 7 C 3.848614 0.000000 8 H 4.890892 1.118028 0.000000 9 H 4.126092 1.118587 1.805055 0.000000 10 C 3.301020 1.529112 2.190703 2.188857 0.000000 11 H 4.240046 2.190701 2.321077 2.937937 1.118029 12 H 3.331297 2.188855 2.937930 2.314973 1.118587 13 H 2.441205 3.526961 4.241986 4.187128 2.226720 14 H 4.299536 2.226727 2.576546 2.491219 3.526959 15 H 2.985238 2.870160 3.352790 3.847085 2.204382 16 H 3.816870 2.204388 2.472433 3.112121 2.870141 11 12 13 14 15 11 H 0.000000 12 H 1.805055 0.000000 13 H 2.576541 2.491202 0.000000 14 H 4.241975 4.187139 4.892479 0.000000 15 H 2.472413 3.112115 1.808840 3.752529 0.000000 16 H 3.352762 3.847074 3.752519 1.808840 2.209418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108982 4.5782139 2.7317262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4554472627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000288 0.000000 0.000489 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310786480316E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.003308182 -0.000317178 -0.000739048 2 6 -0.022343485 -0.006666319 -0.014070161 3 6 -0.022343230 0.006656339 -0.014067468 4 6 -0.003310249 0.000316354 -0.000740566 5 1 0.001481502 0.000727223 0.003280843 6 1 0.001481294 -0.000726554 0.003280342 7 6 0.024673963 0.001081701 0.013014769 8 1 0.000787194 -0.001011361 0.000271480 9 1 0.000553324 -0.001242065 0.000624557 10 6 0.024670916 -0.001071436 0.013013037 11 1 0.000786517 0.001011639 0.000271310 12 1 0.000552746 0.001242367 0.000624412 13 1 -0.001791896 0.000439763 -0.001573222 14 1 -0.001791850 -0.000440534 -0.001573419 15 1 -0.000048998 -0.000780199 -0.000808369 16 1 -0.000049567 0.000780259 -0.000808497 ------------------------------------------------------------------- Cartesian Forces: Max 0.024673963 RMS 0.008054408 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 = 0.000011338 at pt 19 Maximum DWI gradient std dev = 0.004257464 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74126 # 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 1.226040 0.671048 -0.303971 2 6 0 0.101127 1.333452 0.413814 3 6 0 0.101681 -1.333417 0.413798 4 6 0 1.226326 -0.670537 -0.303967 5 1 0 1.948249 1.286816 -0.851551 6 1 0 1.948805 -1.286000 -0.851534 7 6 0 -1.226910 0.764107 -0.132494 8 1 0 -2.072014 1.152339 0.490092 9 1 0 -1.378021 1.147131 -1.174181 10 6 0 -1.226591 -0.764610 -0.132496 11 1 0 -2.071528 -1.153194 0.490097 12 1 0 -1.377555 -1.147693 -1.174183 13 1 0 0.133447 -2.443796 0.291681 14 1 0 0.132437 2.443848 0.291723 15 1 0 0.167673 -1.113008 1.513713 16 1 0 0.167213 1.113044 1.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489773 0.000000 3 C 2.407749 2.666869 0.000000 4 C 1.341586 2.407750 1.489773 0.000000 5 H 1.095719 2.239460 3.446236 2.156908 0.000000 6 H 2.156908 3.446237 2.239460 1.095719 2.572817 7 C 2.460697 1.544762 2.542281 2.847100 3.297257 8 H 3.426271 2.182009 3.302991 3.851293 4.240354 9 H 2.786585 2.178147 3.296106 3.292995 3.344798 10 C 2.847090 2.542274 1.544761 2.460703 3.847727 11 H 3.851281 3.302978 2.182004 3.426272 4.890018 12 H 3.292992 3.296107 2.178145 2.786602 4.134235 13 H 3.354224 3.779361 1.117526 2.166479 4.303249 14 H 2.166481 1.117526 3.779362 3.354227 2.437821 15 H 2.758074 2.683165 1.123721 2.149532 3.811047 16 H 2.149532 1.123721 2.683151 2.758058 2.965941 6 7 8 9 10 6 H 0.000000 7 C 3.847743 0.000000 8 H 4.890035 1.119168 0.000000 9 H 4.134247 1.120114 1.803180 0.000000 10 C 3.297272 1.528717 2.185646 2.182382 0.000000 11 H 4.240365 2.185645 2.305534 2.922717 1.119169 12 H 3.344832 2.182382 2.922710 2.294824 1.120114 13 H 2.437818 3.510148 4.223223 4.162697 2.202112 14 H 4.303254 2.202116 2.562606 2.472212 3.510146 15 H 2.965932 2.859794 3.346012 3.836949 2.185260 16 H 3.811027 2.185262 2.462418 3.100604 2.859776 11 12 13 14 15 11 H 0.000000 12 H 1.803180 0.000000 13 H 2.562604 2.472199 0.000000 14 H 4.223213 4.162706 4.887644 0.000000 15 H 2.462403 3.100600 1.807078 3.761080 0.000000 16 H 3.345985 3.836937 3.761070 1.807078 2.226052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428865 4.6392399 2.7499943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7898479406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000383 0.000000 0.000669 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639663240389E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 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 -0.001731240 0.000001166 0.000102592 2 6 -0.009204776 -0.000766110 -0.008488482 3 6 -0.009204032 0.000762071 -0.008487020 4 6 -0.001732764 -0.000001448 0.000101247 5 1 0.001089654 0.000298954 0.002594838 6 1 0.001089428 -0.000298485 0.002594385 7 6 0.010318362 -0.001475964 0.006978634 8 1 0.000477891 -0.000587062 0.000383697 9 1 0.000178249 -0.000809629 0.000380341 10 6 0.010316331 0.001479870 0.006977957 11 1 0.000477478 0.000587240 0.000383552 12 1 0.000177917 0.000809753 0.000380257 13 1 -0.001161466 0.000081806 -0.001406860 14 1 -0.001161562 -0.000082290 -0.001407061 15 1 0.000035518 -0.000890633 -0.000544007 16 1 0.000035011 0.000890760 -0.000544069 ------------------------------------------------------------------- Cartesian Forces: Max 0.010318362 RMS 0.003717480 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 = 0.000009366 at pt 33 Maximum DWI gradient std dev = 0.010604061 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 = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98932 # 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 1.224906 0.670900 -0.302228 2 6 0 0.093125 1.336442 0.402191 3 6 0 0.093680 -1.336409 0.402177 4 6 0 1.225190 -0.670389 -0.302226 5 1 0 1.971742 1.291010 -0.811024 6 1 0 1.972293 -1.290184 -0.811015 7 6 0 -1.218874 0.761656 -0.124200 8 1 0 -2.066252 1.145463 0.499356 9 1 0 -1.380819 1.136389 -1.168584 10 6 0 -1.218558 -0.762157 -0.124203 11 1 0 -2.065772 -1.146317 0.499359 12 1 0 -1.380356 -1.136952 -1.168587 13 1 0 0.117759 -2.445896 0.262906 14 1 0 0.116746 2.445942 0.262944 15 1 0 0.170049 -1.134405 1.505994 16 1 0 0.169579 1.134446 1.506004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489993 0.000000 3 C 2.409387 2.672850 0.000000 4 C 1.341289 2.409387 1.489993 0.000000 5 H 1.095981 2.236774 3.449971 2.159468 0.000000 6 H 2.159468 3.449972 2.236774 1.095981 2.581194 7 C 2.451936 1.526043 2.530168 2.838291 3.306354 8 H 3.420448 2.169981 3.291570 3.843623 4.247785 9 H 2.785149 2.163300 3.279660 3.287294 3.375119 10 C 2.838285 2.530162 1.526044 2.451941 3.855546 11 H 3.843615 3.291559 2.169980 3.420449 4.894812 12 H 3.287293 3.279659 2.163300 2.785163 4.154446 13 H 3.355528 3.784982 1.118454 2.167534 4.307557 14 H 2.167536 1.118453 3.784983 3.355530 2.434807 15 H 2.764329 2.707283 1.124744 2.144363 3.807533 16 H 2.144363 1.124744 2.707271 2.764315 2.939545 6 7 8 9 10 6 H 0.000000 7 C 3.855556 0.000000 8 H 4.894823 1.119901 0.000000 9 H 4.154452 1.121334 1.803309 0.000000 10 C 3.306366 1.523813 2.178629 2.172910 0.000000 11 H 4.247793 2.178628 2.291779 2.908941 1.119901 12 H 3.375144 2.172909 2.908935 2.273341 1.121333 13 H 2.434805 3.496403 4.209949 4.138558 2.184164 14 H 4.307560 2.184166 2.551982 2.450898 3.496400 15 H 2.939537 2.860365 3.348456 3.836022 2.173555 16 H 3.807517 2.173554 2.452019 3.091465 2.860350 11 12 13 14 15 11 H 0.000000 12 H 1.803309 0.000000 13 H 2.551984 2.450889 0.000000 14 H 4.209940 4.138566 4.891838 0.000000 15 H 2.452010 3.091464 1.807764 3.790369 0.000000 16 H 3.348433 3.836012 3.790360 1.807764 2.268852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611042 4.6803079 2.7535599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9775264304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000545 0.000000 0.000814 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) = -0.789240545240E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628707 0.000264657 0.001180457 2 6 -0.001006986 0.002916662 -0.004427448 3 6 -0.001005928 -0.002916802 -0.004427014 4 6 0.000627746 -0.000264090 0.001179448 5 1 0.000406970 -0.000294945 0.001505830 6 1 0.000406726 0.000295019 0.001505464 7 6 0.000385777 -0.000958107 0.002594060 8 1 0.000138800 -0.000136091 0.000390687 9 1 -0.000307909 -0.000264368 0.000223286 10 6 0.000385234 0.000957709 0.002593976 11 1 0.000138686 0.000136101 0.000390610 12 1 -0.000307967 0.000264218 0.000223258 13 1 -0.000358412 -0.000064227 -0.001101817 14 1 -0.000358489 0.000064075 -0.001101972 15 1 0.000113743 -0.000975376 -0.000364404 16 1 0.000113302 0.000975565 -0.000364422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427448 RMS 0.001356175 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 = 0.000002212 at pt 32 Maximum DWI gradient std dev = 0.033402856 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 = 0.23861 NET REACTION COORDINATE UP TO THIS POINT = 4.22793 # 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 1.227432 0.670749 -0.296948 2 6 0 0.091410 1.345194 0.389982 3 6 0 0.091969 -1.345161 0.389968 4 6 0 1.227714 -0.670237 -0.296949 5 1 0 1.993403 1.288458 -0.779401 6 1 0 1.993946 -1.287622 -0.779400 7 6 0 -1.220248 0.760486 -0.117871 8 1 0 -2.062714 1.143071 0.513678 9 1 0 -1.395725 1.131521 -1.161885 10 6 0 -1.219932 -0.760989 -0.117874 11 1 0 -2.062236 -1.143926 0.513678 12 1 0 -1.395263 -1.132091 -1.161889 13 1 0 0.111070 -2.451875 0.225579 14 1 0 0.110053 2.451919 0.225612 15 1 0 0.173148 -1.167330 1.497854 16 1 0 0.172663 1.167377 1.497865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489059 0.000000 3 C 2.413509 2.690355 0.000000 4 C 1.340985 2.413508 1.489059 0.000000 5 H 1.095918 2.233440 3.452365 2.157666 0.000000 6 H 2.157666 3.452365 2.233439 1.095918 2.576080 7 C 2.455863 1.523235 2.532501 2.841048 3.323241 8 H 3.421296 2.167119 3.293822 3.843451 4.259727 9 H 2.800247 2.159980 3.279548 3.298011 3.414252 10 C 2.841045 2.532497 1.523235 2.455866 3.868252 11 H 3.843446 3.293814 2.167118 3.421297 4.902729 12 H 3.298012 3.279548 2.159981 2.800256 4.181915 13 H 3.357094 3.800678 1.119020 2.166602 4.306188 14 H 2.166604 1.119020 3.800678 3.357096 2.431193 15 H 2.776935 2.747152 1.125000 2.140218 3.811839 16 H 2.140217 1.125000 2.747143 2.776925 2.918166 6 7 8 9 10 6 H 0.000000 7 C 3.868257 0.000000 8 H 4.902736 1.120257 0.000000 9 H 4.181916 1.121795 1.803474 0.000000 10 C 3.323248 1.521475 2.175910 2.168514 0.000000 11 H 4.259732 2.175910 2.286997 2.903344 1.120257 12 H 3.414268 2.168513 2.903339 2.263612 1.121795 13 H 2.431191 3.494228 4.210935 4.127495 2.179133 14 H 4.306190 2.179134 2.552838 2.436384 3.494227 15 H 2.918161 2.875517 3.362386 3.849713 2.171720 16 H 3.811827 2.171719 2.442565 3.087943 2.875505 11 12 13 14 15 11 H 0.000000 12 H 1.803474 0.000000 13 H 2.552840 2.436377 0.000000 14 H 4.210929 4.127501 4.903794 0.000000 15 H 2.442559 3.087942 1.809032 3.836867 0.000000 16 H 3.362368 3.849705 3.836860 1.809032 2.334707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545673 4.6840725 2.7367238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134511912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000275 0.000000 0.000302 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) = -0.874154395351E-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=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093860 0.000126475 0.001667729 2 6 -0.000284195 0.002619100 -0.003403401 3 6 -0.000283213 -0.002618949 -0.003403242 4 6 0.001093321 -0.000125873 0.001667074 5 1 0.000230096 -0.000238013 0.000741204 6 1 0.000229957 0.000238028 0.000740985 7 6 -0.000681229 -0.000070857 0.001647570 8 1 0.000111289 -0.000046796 0.000345323 9 1 -0.000406337 -0.000083991 0.000221253 10 6 -0.000681361 0.000070232 0.001647485 11 1 0.000111239 0.000046798 0.000345294 12 1 -0.000406346 0.000083791 0.000221230 13 1 -0.000097661 0.000061593 -0.000859037 14 1 -0.000097654 -0.000061676 -0.000859138 15 1 0.000034305 -0.000864321 -0.000360145 16 1 0.000033928 0.000864460 -0.000360183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403401 RMS 0.001086682 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 = 0.000000947 at pt 46 Maximum DWI gradient std dev = 0.031867101 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24685 NET REACTION COORDINATE UP TO THIS POINT = 4.47479 # 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 1.231192 0.670535 -0.290193 2 6 0 0.090370 1.354281 0.377411 3 6 0 0.090932 -1.354248 0.377398 4 6 0 1.231472 -0.670021 -0.290196 5 1 0 2.010570 1.284699 -0.755782 6 1 0 2.011108 -1.283857 -0.755786 7 6 0 -1.222983 0.760169 -0.112048 8 1 0 -2.058643 1.141288 0.529982 9 1 0 -1.414582 1.129051 -1.154238 10 6 0 -1.222668 -0.760675 -0.112051 11 1 0 -2.058167 -1.142142 0.529981 12 1 0 -1.414120 -1.129631 -1.154242 13 1 0 0.107578 -2.457216 0.186622 14 1 0 0.106559 2.457259 0.186651 15 1 0 0.174445 -1.202803 1.489159 16 1 0 0.173945 1.202854 1.489170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488180 0.000000 3 C 2.417771 2.708529 0.000000 4 C 1.340556 2.417770 1.488180 0.000000 5 H 1.096084 2.230726 3.454438 2.155155 0.000000 6 H 2.155155 3.454438 2.230725 1.096084 2.568556 7 C 2.462265 1.522312 2.537064 2.846319 3.338472 8 H 3.423056 2.164925 3.297220 3.844268 4.269924 9 H 2.820804 2.159064 3.283178 3.314338 3.451762 10 C 2.846318 2.537061 1.522313 2.462267 3.879661 11 H 3.844265 3.297213 2.164925 3.423057 4.908907 12 H 3.314341 3.283180 2.159064 2.820811 4.209069 13 H 3.357483 3.816308 1.119470 2.164385 4.302491 14 H 2.164385 1.119469 3.816309 3.357484 2.426590 15 H 2.791452 2.789575 1.125132 2.137117 3.820835 16 H 2.137117 1.125132 2.789569 2.791446 2.901671 6 7 8 9 10 6 H 0.000000 7 C 3.879663 0.000000 8 H 4.908910 1.120617 0.000000 9 H 4.209066 1.122027 1.803209 0.000000 10 C 3.338476 1.520844 2.174517 2.166575 0.000000 11 H 4.269927 2.174516 2.283430 2.899847 1.120617 12 H 3.451773 2.166575 2.899844 2.258682 1.122027 13 H 2.426588 3.494448 4.214219 4.120217 2.176468 14 H 4.302493 2.176469 2.556903 2.424044 3.494448 15 H 2.901668 2.893083 3.376606 3.866536 2.170547 16 H 3.820828 2.170547 2.430695 3.084877 2.893075 11 12 13 14 15 11 H 0.000000 12 H 1.803209 0.000000 13 H 2.556906 2.424039 0.000000 14 H 4.214214 4.120223 4.914475 0.000000 15 H 2.430691 3.084876 1.809593 3.885510 0.000000 16 H 3.376592 3.866531 3.885505 1.809593 2.405657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438356 4.6810106 2.7170462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8074150543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = -0.941134581146E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853015 0.000067147 0.001507281 2 6 -0.000181792 0.002029758 -0.002665233 3 6 -0.000181006 -0.002029661 -0.002665178 4 6 0.000852762 -0.000066734 0.001506903 5 1 0.000185648 -0.000134332 0.000469244 6 1 0.000185575 0.000134368 0.000469132 7 6 -0.000583396 0.000009095 0.001232878 8 1 0.000119728 -0.000045877 0.000270355 9 1 -0.000337746 -0.000057085 0.000215187 10 6 -0.000583453 -0.000009520 0.001232819 11 1 0.000119692 0.000045901 0.000270342 12 1 -0.000337759 0.000056927 0.000215171 13 1 -0.000058106 0.000129043 -0.000675458 14 1 -0.000058060 -0.000129113 -0.000675515 15 1 0.000002602 -0.000712655 -0.000353943 16 1 0.000002295 0.000712739 -0.000353985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665233 RMS 0.000860109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031309614 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72416 # 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 1.234964 0.670309 -0.283065 2 6 0 0.089401 1.363253 0.364761 3 6 0 0.089968 -1.363219 0.364749 4 6 0 1.235242 -0.669794 -0.283070 5 1 0 2.026049 1.281076 -0.733974 6 1 0 2.026582 -1.280228 -0.733982 7 6 0 -1.225658 0.759914 -0.106315 8 1 0 -2.054049 1.139389 0.546613 9 1 0 -1.433842 1.126973 -1.146156 10 6 0 -1.225343 -0.760421 -0.106319 11 1 0 -2.053574 -1.140243 0.546612 12 1 0 -1.433381 -1.127561 -1.146160 13 1 0 0.104475 -2.461641 0.146860 14 1 0 0.103454 2.461683 0.146886 15 1 0 0.175205 -1.239569 1.479909 16 1 0 0.174689 1.239624 1.479920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487334 0.000000 3 C 2.421965 2.726472 0.000000 4 C 1.340103 2.421965 1.487334 0.000000 5 H 1.096435 2.228132 3.456573 2.152807 0.000000 6 H 2.152807 3.456573 2.228132 1.096435 2.561303 7 C 2.468588 1.521615 2.541744 2.851549 3.352486 8 H 3.424326 2.162768 3.300444 3.844601 4.278689 9 H 2.841829 2.158465 3.287231 3.331261 3.487763 10 C 2.851550 2.541743 1.521615 2.468589 3.890142 11 H 3.844599 3.300440 2.162768 3.424326 4.913858 12 H 3.331266 3.287233 2.158465 2.841835 4.235455 13 H 3.357372 3.831125 1.119917 2.161987 4.298399 14 H 2.161988 1.119917 3.831125 3.357373 2.422007 15 H 2.806920 2.832949 1.125228 2.134577 3.831521 16 H 2.134577 1.125228 2.832945 2.806917 2.886274 6 7 8 9 10 6 H 0.000000 7 C 3.890142 0.000000 8 H 4.913860 1.120959 0.000000 9 H 4.235450 1.122204 1.802853 0.000000 10 C 3.352488 1.520335 2.173098 2.164945 0.000000 11 H 4.278690 2.173097 2.279632 2.896515 1.120959 12 H 3.487770 2.164945 2.896511 2.254534 1.122204 13 H 2.422006 3.494533 4.217398 4.112962 2.174089 14 H 4.298400 2.174090 2.561847 2.411781 3.494533 15 H 2.886272 2.911435 3.391173 3.884041 2.169616 16 H 3.831517 2.169616 2.418342 3.081613 2.911429 11 12 13 14 15 11 H 0.000000 12 H 1.802853 0.000000 13 H 2.561849 2.411778 0.000000 14 H 4.217394 4.112967 4.923323 0.000000 15 H 2.418339 3.081612 1.809829 3.934636 0.000000 16 H 3.391162 3.884038 3.934633 1.809829 2.479193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322869 4.6779151 2.6978359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7001127112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000067 0.000000 -0.000116 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) = -0.993620358159E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-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 0.000598670 0.000069272 0.001199672 2 6 -0.000125267 0.001564754 -0.002020556 3 6 -0.000124647 -0.001564711 -0.002020542 4 6 0.000598580 -0.000069000 0.001199490 5 1 0.000119307 -0.000100011 0.000351269 6 1 0.000119264 0.000100037 0.000351216 7 6 -0.000405865 0.000032432 0.000940651 8 1 0.000109771 -0.000039613 0.000194967 9 1 -0.000249729 -0.000047636 0.000190499 10 6 -0.000405876 -0.000032682 0.000940615 11 1 0.000109746 0.000039645 0.000194961 12 1 -0.000249743 0.000047524 0.000190489 13 1 -0.000041404 0.000176262 -0.000509807 14 1 -0.000041333 -0.000176316 -0.000509833 15 1 -0.000005615 -0.000571102 -0.000346529 16 1 -0.000005859 0.000571144 -0.000346563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020556 RMS 0.000659498 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 = 0.041464589 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97362 # 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 1.238458 0.670085 -0.275832 2 6 0 0.088466 1.372182 0.352138 3 6 0 0.089036 -1.372148 0.352126 4 6 0 1.238736 -0.669568 -0.275838 5 1 0 2.040496 1.277543 -0.712568 6 1 0 2.041027 -1.276689 -0.712579 7 6 0 -1.228074 0.759682 -0.100588 8 1 0 -2.049168 1.137516 0.562960 9 1 0 -1.452584 1.124898 -1.137870 10 6 0 -1.227759 -0.760191 -0.100591 11 1 0 -2.048694 -1.138368 0.562958 12 1 0 -1.452122 -1.125494 -1.137874 13 1 0 0.101502 -2.465216 0.106657 14 1 0 0.100479 2.465257 0.106682 15 1 0 0.175880 -1.277371 1.470061 16 1 0 0.175348 1.277428 1.470073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486529 0.000000 3 C 2.426153 2.744330 0.000000 4 C 1.339652 2.426153 1.486529 0.000000 5 H 1.096817 2.225529 3.458704 2.150533 0.000000 6 H 2.150533 3.458704 2.225529 1.096817 2.554232 7 C 2.474372 1.520984 2.546454 2.856330 3.365449 8 H 3.424989 2.160785 3.303753 3.844405 4.286249 9 H 2.862109 2.157801 3.291188 3.347598 3.522185 10 C 2.856330 2.546453 1.520984 2.474373 3.899790 11 H 3.844404 3.303749 2.160785 3.424989 4.917832 12 H 3.347603 3.291190 2.157801 2.862114 4.260734 13 H 3.356945 3.845264 1.120360 2.159620 4.294074 14 H 2.159620 1.120360 3.845264 3.356945 2.417747 15 H 2.823083 2.877068 1.125302 2.132429 3.842948 16 H 2.132429 1.125302 2.877066 2.823082 2.871010 6 7 8 9 10 6 H 0.000000 7 C 3.899789 0.000000 8 H 4.917833 1.121272 0.000000 9 H 4.260728 1.122382 1.802469 0.000000 10 C 3.365451 1.519872 2.171706 2.163343 0.000000 11 H 4.286250 2.171706 2.275885 2.893188 1.121272 12 H 3.522191 2.163343 2.893185 2.250393 1.122382 13 H 2.417747 3.494380 4.220578 4.105235 2.171866 14 H 4.294074 2.171866 2.567503 2.399474 3.494380 15 H 2.871009 2.930462 3.406663 3.901807 2.169015 16 H 3.842946 2.169015 2.406429 3.078115 2.930458 11 12 13 14 15 11 H 0.000000 12 H 1.802469 0.000000 13 H 2.567505 2.399472 0.000000 14 H 4.220575 4.105239 4.930473 0.000000 15 H 2.406426 3.078114 1.809801 3.983937 0.000000 16 H 3.406654 3.901805 3.983935 1.809801 2.554799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198166 4.6759109 2.6794233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957704909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = -0.103341572434E-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=1.50D-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=4.76D-07 Max=3.70D-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 0.000391740 0.000079559 0.000910647 2 6 -0.000078757 0.001182371 -0.001469868 3 6 -0.000078278 -0.001182358 -0.001469871 4 6 0.000391732 -0.000079389 0.000910576 5 1 0.000060136 -0.000081324 0.000266682 6 1 0.000060106 0.000081336 0.000266661 7 6 -0.000255625 0.000048956 0.000700232 8 1 0.000094599 -0.000031858 0.000132466 9 1 -0.000173349 -0.000040087 0.000161874 10 6 -0.000255611 -0.000049091 0.000700214 11 1 0.000094581 0.000031891 0.000132464 12 1 -0.000173363 0.000040011 0.000161869 13 1 -0.000028489 0.000209944 -0.000363743 14 1 -0.000028402 -0.000209978 -0.000363754 15 1 -0.000010417 -0.000441511 -0.000338215 16 1 -0.000010604 0.000441528 -0.000338236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469871 RMS 0.000490114 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 = 0.057111379 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22308 # 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 1.241648 0.669865 -0.268525 2 6 0 0.087560 1.381079 0.339542 3 6 0 0.088134 -1.381046 0.339530 4 6 0 1.241925 -0.669347 -0.268531 5 1 0 2.054058 1.274068 -0.691349 6 1 0 2.054587 -1.273209 -0.691361 7 6 0 -1.230218 0.759477 -0.094847 8 1 0 -2.044046 1.135698 0.578975 9 1 0 -1.470718 1.122774 -1.129421 10 6 0 -1.229904 -0.759987 -0.094850 11 1 0 -2.043573 -1.136548 0.578973 12 1 0 -1.470258 -1.123378 -1.129426 13 1 0 0.098649 -2.467933 0.066120 14 1 0 0.097625 2.467974 0.066143 15 1 0 0.176517 -1.316044 1.459531 16 1 0 0.175969 1.316102 1.459543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485762 0.000000 3 C 2.430341 2.762125 0.000000 4 C 1.339211 2.430341 1.485762 0.000000 5 H 1.097203 2.222904 3.460810 2.148301 0.000000 6 H 2.148301 3.460809 2.222904 1.097203 2.547278 7 C 2.479580 1.520402 2.551190 2.860629 3.377439 8 H 3.425060 2.159001 3.307192 3.843704 4.292707 9 H 2.881527 2.157036 3.294989 3.363223 3.555116 10 C 2.860630 2.551190 1.520402 2.479580 3.908657 11 H 3.843703 3.307189 2.159001 3.425060 4.920911 12 H 3.363228 3.294991 2.157037 2.881531 4.284911 13 H 3.356219 3.858728 1.120798 2.157310 4.289518 14 H 2.157310 1.120798 3.858728 3.356220 2.413884 15 H 2.839809 2.921774 1.125362 2.130613 3.854884 16 H 2.130613 1.125362 2.921772 2.839808 2.855753 6 7 8 9 10 6 H 0.000000 7 C 3.908656 0.000000 8 H 4.920912 1.121558 0.000000 9 H 4.284905 1.122573 1.802079 0.000000 10 C 3.377440 1.519464 2.170366 2.161739 0.000000 11 H 4.292707 2.170366 2.272245 2.889863 1.121558 12 H 3.555120 2.161739 2.889860 2.246153 1.122573 13 H 2.413884 3.493992 4.223780 4.097001 2.169803 14 H 4.289518 2.169803 2.573851 2.387182 3.493992 15 H 2.855752 2.950048 3.423057 3.919680 2.168715 16 H 3.854884 2.168715 2.395081 3.074360 2.950045 11 12 13 14 15 11 H 0.000000 12 H 1.802079 0.000000 13 H 2.573853 2.387180 0.000000 14 H 4.223778 4.097005 4.935907 0.000000 15 H 2.395079 3.074360 1.809560 4.033180 0.000000 16 H 3.423049 3.919680 4.033179 1.809560 2.632146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064612 4.6750985 2.6618055 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4948129769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = -0.106238261792E-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=1.50D-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 0.000235174 0.000089552 0.000659450 2 6 -0.000040948 0.000855296 -0.001005421 3 6 -0.000040597 -0.000855292 -0.001005427 4 6 0.000235202 -0.000089454 0.000659434 5 1 0.000013522 -0.000066789 0.000197344 6 1 0.000013498 0.000066788 0.000197340 7 6 -0.000143752 0.000061562 0.000496373 8 1 0.000079993 -0.000025265 0.000081843 9 1 -0.000111617 -0.000033122 0.000135918 10 6 -0.000143727 -0.000061630 0.000496364 11 1 0.000079980 0.000025295 0.000081842 12 1 -0.000111629 0.000033075 0.000135915 13 1 -0.000017876 0.000235183 -0.000235581 14 1 -0.000017779 -0.000235201 -0.000235585 15 1 -0.000014655 -0.000322537 -0.000329898 16 1 -0.000014790 0.000322540 -0.000329909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005427 RMS 0.000349205 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 = 0.081871135 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47255 # 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 1.244584 0.669650 -0.261142 2 6 0 0.086680 1.389876 0.326941 3 6 0 0.087257 -1.389843 0.326929 4 6 0 1.244862 -0.669131 -0.261148 5 1 0 2.066870 1.270669 -0.670189 6 1 0 2.067397 -1.269805 -0.670201 7 6 0 -1.232138 0.759297 -0.089084 8 1 0 -2.038671 1.133927 0.594763 9 1 0 -1.488381 1.120627 -1.120781 10 6 0 -1.231824 -0.759808 -0.089088 11 1 0 -2.038199 -1.134775 0.594760 12 1 0 -1.487921 -1.121238 -1.120786 13 1 0 0.095922 -2.469719 0.025363 14 1 0 0.094897 2.469759 0.025386 15 1 0 0.177096 -1.355294 1.448221 16 1 0 0.176532 1.355353 1.448233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485029 0.000000 3 C 2.434491 2.779719 0.000000 4 C 1.338781 2.434491 1.485029 0.000000 5 H 1.097587 2.220278 3.462866 2.146122 0.000000 6 H 2.146121 3.462866 2.220278 1.097587 2.540474 7 C 2.484310 1.519864 2.555910 2.864532 3.388604 8 H 3.424601 2.157395 3.310697 3.842550 4.298170 9 H 2.900252 2.156203 3.298630 3.378287 3.586831 10 C 2.864533 2.555909 1.519864 2.484310 3.916873 11 H 3.842549 3.310694 2.157395 3.424600 4.923194 12 H 3.378292 3.298633 2.156203 2.900256 4.308225 13 H 3.355168 3.871370 1.121226 2.155056 4.284733 14 H 2.155057 1.121226 3.871371 3.355168 2.410460 15 H 2.856895 2.966716 1.125416 2.129057 3.867116 16 H 2.129057 1.125416 2.966714 2.856895 2.840469 6 7 8 9 10 6 H 0.000000 7 C 3.916872 0.000000 8 H 4.923195 1.121824 0.000000 9 H 4.308219 1.122773 1.801690 0.000000 10 C 3.388605 1.519105 2.169075 2.160150 0.000000 11 H 4.298171 2.169075 2.268701 2.886558 1.121824 12 H 3.586835 2.160150 2.886555 2.241865 1.122773 13 H 2.410460 3.493335 4.226933 4.088306 2.167903 14 H 4.284733 2.167903 2.580843 2.375000 3.493335 15 H 2.840468 2.969974 3.440092 3.937483 2.168635 16 H 3.867116 2.168635 2.384233 3.070320 2.969971 11 12 13 14 15 11 H 0.000000 12 H 1.801690 0.000000 13 H 2.580844 2.374998 0.000000 14 H 4.226931 4.088310 4.939478 0.000000 15 H 2.384231 3.070320 1.809159 4.081941 0.000000 16 H 3.440085 3.937482 4.081940 1.809159 2.710647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925683 4.6752144 2.6449446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974413075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = -0.108213087826E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-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 0.000120005 0.000098329 0.000442128 2 6 -0.000010551 0.000574395 -0.000614776 3 6 -0.000010312 -0.000574391 -0.000614781 4 6 0.000120045 -0.000098283 0.000442121 5 1 -0.000022746 -0.000054907 0.000139758 6 1 -0.000022768 0.000054895 0.000139757 7 6 -0.000064447 0.000071002 0.000322397 8 1 0.000067086 -0.000020022 0.000040283 9 1 -0.000062010 -0.000026885 0.000113730 10 6 -0.000064415 -0.000071031 0.000322393 11 1 0.000067076 0.000020048 0.000040283 12 1 -0.000062020 0.000026858 0.000113728 13 1 -0.000009197 0.000252456 -0.000123760 14 1 -0.000009091 -0.000252464 -0.000123764 15 1 -0.000018283 -0.000213911 -0.000319748 16 1 -0.000018371 0.000213909 -0.000319751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614781 RMS 0.000234096 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 = 0.124427925 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72202 # 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 1.247340 0.669442 -0.253678 2 6 0 0.085817 1.398483 0.314292 3 6 0 0.086397 -1.398450 0.314279 4 6 0 1.247618 -0.668921 -0.253684 5 1 0 2.079072 1.267377 -0.648935 6 1 0 2.079598 -1.266508 -0.648946 7 6 0 -1.233897 0.759139 -0.083292 8 1 0 -2.033019 1.132195 0.610451 9 1 0 -1.505753 1.118495 -1.111900 10 6 0 -1.233582 -0.759650 -0.083296 11 1 0 -2.032547 -1.133041 0.610448 12 1 0 -1.505294 -1.119114 -1.111905 13 1 0 0.093324 -2.470492 -0.015502 14 1 0 0.092299 2.470531 -0.015479 15 1 0 0.177592 -1.394790 1.436043 16 1 0 0.177012 1.394849 1.436055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484327 0.000000 3 C 2.438553 2.796933 0.000000 4 C 1.338363 2.438553 1.484327 0.000000 5 H 1.097967 2.217670 3.464847 2.144013 0.000000 6 H 2.144013 3.464847 2.217670 1.097967 2.533885 7 C 2.488697 1.519367 2.560553 2.868154 3.399121 8 H 3.423684 2.155941 3.314183 3.841006 4.302745 9 H 2.918513 2.155345 3.302112 3.393000 3.617662 10 C 2.868155 2.560552 1.519367 2.488698 3.924598 11 H 3.841005 3.314180 2.155941 3.423684 4.924781 12 H 3.393004 3.302115 2.155345 2.918517 4.330977 13 H 3.353754 3.883013 1.121641 2.152855 4.279731 14 H 2.152855 1.121641 3.883013 3.353754 2.407512 15 H 2.874121 3.011498 1.125470 2.127679 3.879419 16 H 2.127679 1.125470 3.011497 2.874120 2.825114 6 7 8 9 10 6 H 0.000000 7 C 3.924597 0.000000 8 H 4.924782 1.122072 0.000000 9 H 4.330971 1.122976 1.801301 0.000000 10 C 3.399122 1.518789 2.167824 2.158595 0.000000 11 H 4.302746 2.167824 2.265237 2.883298 1.122072 12 H 3.617666 2.158595 2.883295 2.237609 1.122976 13 H 2.407512 3.492367 4.229954 4.079212 2.166162 14 H 4.279731 2.166162 2.588418 2.363030 3.492368 15 H 2.825113 2.989998 3.457464 3.955031 2.168688 16 H 3.879419 2.168688 2.373783 3.065966 2.989996 11 12 13 14 15 11 H 0.000000 12 H 1.801301 0.000000 13 H 2.588419 2.363028 0.000000 14 H 4.229951 4.079216 4.941024 0.000000 15 H 2.373781 3.065965 1.808651 4.129758 0.000000 16 H 3.457457 3.955030 4.129756 1.808651 2.789639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785710 4.6758933 2.6287984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038048388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = -0.109401567560E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034027 0.000106051 0.000252848 2 6 0.000014180 0.000337319 -0.000283534 3 6 0.000014319 -0.000337309 -0.000283538 4 6 0.000034070 -0.000106039 0.000252846 5 1 -0.000051786 -0.000045499 0.000091164 6 1 -0.000051805 0.000045477 0.000091164 7 6 -0.000007792 0.000078118 0.000172559 8 1 0.000055835 -0.000015927 0.000005187 9 1 -0.000021274 -0.000021561 0.000094891 10 6 -0.000007760 -0.000078123 0.000172559 11 1 0.000055828 0.000015950 0.000005187 12 1 -0.000021283 0.000021552 0.000094890 13 1 -0.000002152 0.000262275 -0.000026560 14 1 -0.000002044 -0.000262278 -0.000026562 15 1 -0.000021159 -0.000116344 -0.000306549 16 1 -0.000021207 0.000116339 -0.000306550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337319 RMS 0.000145844 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.209984277 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97151 # 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 1.249973 0.669239 -0.246127 2 6 0 0.084966 1.406828 0.301557 3 6 0 0.085550 -1.406796 0.301545 4 6 0 1.250250 -0.668717 -0.246133 5 1 0 2.090767 1.264217 -0.627465 6 1 0 2.091292 -1.263343 -0.627477 7 6 0 -1.235542 0.758998 -0.077465 8 1 0 -2.027061 1.130497 0.626139 9 1 0 -1.522976 1.116410 -1.102730 10 6 0 -1.235228 -0.759510 -0.077468 11 1 0 -2.026590 -1.131341 0.626137 12 1 0 -1.522518 -1.117036 -1.102735 13 1 0 0.090859 -2.470197 -0.056398 14 1 0 0.089834 2.470235 -0.056374 15 1 0 0.177988 -1.434265 1.422939 16 1 0 0.177391 1.434324 1.422952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442487 2.813624 0.000000 4 C 1.337956 2.442487 1.483657 0.000000 5 H 1.098341 2.215098 3.466737 2.141989 0.000000 6 H 2.141989 3.466736 2.215098 1.098341 2.527560 7 C 2.492848 1.518909 2.565072 2.871582 3.409117 8 H 3.422362 2.154617 3.317581 3.839115 4.306497 9 H 2.936491 2.154494 3.305437 3.407525 3.647858 10 C 2.871583 2.565072 1.518909 2.492848 3.931947 11 H 3.839114 3.317578 2.154616 3.422361 4.925733 12 H 3.407530 3.305440 2.154495 2.936495 4.353399 13 H 3.351954 3.893519 1.122040 2.150701 4.274529 14 H 2.150702 1.122040 3.893520 3.351954 2.405069 15 H 2.891308 3.055808 1.125533 2.126408 3.891617 16 H 2.126409 1.125533 3.055806 2.891307 2.809654 6 7 8 9 10 6 H 0.000000 7 C 3.931946 0.000000 8 H 4.925734 1.122307 0.000000 9 H 4.353392 1.123179 1.800913 0.000000 10 C 3.409118 1.518508 2.166608 2.157090 0.000000 11 H 4.306497 2.166608 2.261838 2.880103 1.122307 12 H 3.647862 2.157090 2.880100 2.233447 1.123179 13 H 2.405069 3.491058 4.232782 4.069770 2.164578 14 H 4.274529 2.164578 2.596530 2.351353 3.491058 15 H 2.809653 3.009930 3.474930 3.972182 2.168800 16 H 3.891617 2.168800 2.363648 3.061272 3.009927 11 12 13 14 15 11 H 0.000000 12 H 1.800913 0.000000 13 H 2.596532 2.351351 0.000000 14 H 4.232779 4.069775 4.940432 0.000000 15 H 2.363646 3.061271 1.808088 4.176273 0.000000 16 H 3.474922 3.972181 4.176272 1.808088 2.868589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768479 4.6648046 2.6133365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2140158073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = -0.109916545030E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000032324 0.000112856 0.000086577 2 6 0.000034653 0.000141280 0.000001046 3 6 0.000034710 -0.000141268 0.000001045 4 6 -0.000032279 -0.000112871 0.000086576 5 1 -0.000075531 -0.000038193 0.000049209 6 1 -0.000075545 0.000038160 0.000049209 7 6 0.000033967 0.000083559 0.000042208 8 1 0.000045842 -0.000012722 -0.000025207 9 1 0.000013067 -0.000017160 0.000078597 10 6 0.000034001 -0.000083549 0.000042210 11 1 0.000045840 0.000012742 -0.000025210 12 1 0.000013062 0.000017166 0.000078601 13 1 0.000003515 0.000265919 0.000058031 14 1 0.000003625 -0.000265914 0.000058026 15 1 -0.000023295 -0.000030139 -0.000290461 16 1 -0.000023307 0.000030133 -0.000290456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290461 RMS 0.000098191 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 = 0.000000431 at pt 150 Maximum DWI gradient std dev = 0.446820099 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22103 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 1.226706 0.703928 -0.280737 2 6 0 0.373357 1.418822 0.520517 3 6 0 0.373939 -1.418675 0.520451 4 6 0 1.227018 -0.703429 -0.280709 5 1 0 1.810138 1.220405 -1.060132 6 1 0 1.810736 -1.219699 -1.060036 7 6 0 -1.497991 0.684265 -0.254458 8 1 0 -2.016377 1.244401 0.538205 9 1 0 -1.315771 1.244301 -1.183286 10 6 0 -1.497669 -0.684872 -0.254427 11 1 0 -2.015832 -1.245164 0.538251 12 1 0 -1.315205 -1.244761 -1.183283 13 1 0 0.250298 -2.500806 0.376923 14 1 0 0.249135 2.500870 0.376871 15 1 0 0.048976 -1.043161 1.503017 16 1 0 0.048714 1.043143 1.503103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371600 0.000000 3 C 2.423749 2.837497 0.000000 4 C 1.407357 2.423768 1.371561 0.000000 5 H 1.102088 2.145265 3.394946 2.156077 0.000000 6 H 2.156093 3.394996 2.145208 1.102094 2.440104 7 C 2.724894 2.154553 2.920096 3.058113 3.446777 8 H 3.388269 2.396155 3.578533 3.870952 4.146984 9 H 2.751506 2.405525 3.584589 3.327773 3.128425 10 C 3.058051 2.920068 2.154487 2.724876 3.901388 11 H 3.870885 3.578457 2.396127 3.388251 4.824097 12 H 3.327655 3.584529 2.405444 2.751468 3.982459 13 H 3.414119 3.924187 1.098587 2.148726 4.283181 14 H 2.148742 1.098587 3.924159 3.414118 2.478165 15 H 2.760642 2.670559 1.100930 2.164458 3.846447 16 H 2.164444 1.100909 2.670567 2.760598 3.115158 6 7 8 9 10 6 H 0.000000 7 C 3.901500 0.000000 8 H 4.824205 1.100360 0.000000 9 H 3.982654 1.099802 1.858597 0.000000 10 C 3.446823 1.369137 2.149283 2.148854 0.000000 11 H 4.147022 2.149243 2.489565 3.106640 1.100345 12 H 3.128470 2.148782 3.106621 2.489062 1.099792 13 H 2.478115 3.687795 4.380685 4.348868 2.598385 14 H 4.283215 2.598284 2.595628 2.542044 3.687657 15 H 3.115157 2.909609 3.229471 3.783020 2.368352 16 H 3.846408 2.368567 2.288260 3.019763 2.909681 11 12 13 14 15 11 H 0.000000 12 H 1.858644 0.000000 13 H 2.595767 2.542182 0.000000 14 H 4.380512 4.348677 5.001676 0.000000 15 H 2.288014 3.019576 1.852929 3.724033 0.000000 16 H 3.229495 3.783047 3.724042 1.852979 2.086304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3624934 3.8229669 2.4376955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0964763152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.001257 0.000001 -0.003343 Rot= 0.999997 0.000000 0.002380 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) = 0.110707770704 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.62D-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 -0.000578116 0.002700509 0.000932306 2 6 0.010445309 0.003566203 0.003610987 3 6 0.010421437 -0.003584389 0.003666295 4 6 -0.000551377 -0.002680893 0.000902900 5 1 -0.000324330 -0.000172102 -0.000314243 6 1 -0.000323351 0.000176679 -0.000315217 7 6 -0.010482700 -0.002843870 -0.004183834 8 1 0.000650832 0.000022744 0.000060028 9 1 0.000551374 0.000018458 0.000432123 10 6 -0.010493751 0.002861332 -0.004201306 11 1 0.000646782 -0.000032988 0.000063075 12 1 0.000549383 -0.000031408 0.000429284 13 1 0.000348114 -0.000176157 0.000204435 14 1 0.000352225 0.000175701 0.000212809 15 1 -0.000600637 0.000090218 -0.000753053 16 1 -0.000611194 -0.000090037 -0.000746589 ------------------------------------------------------------------- Cartesian Forces: Max 0.010493751 RMS 0.003423459 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 = 0.000019809 at pt 1 Maximum DWI gradient std dev = 0.030290329 at pt 27 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # 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 1.225643 0.708273 -0.279113 2 6 0 0.389765 1.424286 0.525535 3 6 0 0.390348 -1.424142 0.525501 4 6 0 1.225963 -0.707766 -0.279100 5 1 0 1.805011 1.217746 -1.066298 6 1 0 1.805612 -1.216998 -1.066234 7 6 0 -1.514096 0.678955 -0.260857 8 1 0 -2.007237 1.247048 0.541775 9 1 0 -1.305653 1.246876 -1.179016 10 6 0 -1.513795 -0.679562 -0.260843 11 1 0 -2.006700 -1.247852 0.541795 12 1 0 -1.305117 -1.247404 -1.178999 13 1 0 0.257492 -2.504718 0.380951 14 1 0 0.256399 2.504798 0.380975 15 1 0 0.036803 -1.040247 1.494418 16 1 0 0.036441 1.040234 1.494472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363387 0.000000 3 C 2.427408 2.848428 0.000000 4 C 1.416039 2.427408 1.363389 0.000000 5 H 1.102221 2.139979 3.393326 2.159299 0.000000 6 H 2.159304 3.393337 2.139977 1.102221 2.434744 7 C 2.739956 2.190575 2.944195 3.071034 3.457673 8 H 3.378705 2.403601 3.589420 3.866357 4.137631 9 H 2.739959 2.410687 3.593902 3.322582 3.112842 10 C 3.070983 2.944165 2.190547 2.739963 3.906790 11 H 3.866310 3.589378 2.403577 3.378709 4.816044 12 H 3.322531 3.593882 2.410634 2.739962 3.970209 13 H 3.419987 3.933888 1.098267 2.145377 4.283233 14 H 2.145379 1.098267 3.933878 3.419988 2.479778 15 H 2.759723 2.671561 1.100532 2.161021 3.844783 16 H 2.161019 1.100533 2.671573 2.759714 3.117193 6 7 8 9 10 6 H 0.000000 7 C 3.906883 0.000000 8 H 4.816123 1.100061 0.000000 9 H 3.970311 1.099545 1.858317 0.000000 10 C 3.457738 1.358518 2.144646 2.144185 0.000000 11 H 4.137685 2.144644 2.494900 3.110680 1.100063 12 H 3.112921 2.144182 3.110679 2.494280 1.099546 13 H 2.479767 3.699489 4.385272 4.353319 2.623080 14 H 4.283251 2.623033 2.594579 2.540855 3.699414 15 H 3.117189 2.905501 3.212063 3.765683 2.369681 16 H 3.844773 2.369782 2.264293 2.998576 2.905522 11 12 13 14 15 11 H 0.000000 12 H 1.858320 0.000000 13 H 2.594639 2.540872 0.000000 14 H 4.385187 4.353260 5.009516 0.000000 15 H 2.264177 2.998470 1.852887 3.722273 0.000000 16 H 3.212064 3.765702 3.722295 1.852891 2.080481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3437120 3.7830263 2.4182335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9509941681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000371 -0.000001 -0.000122 Rot= 1.000000 -0.000001 -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) = 0.108380069658 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.83D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.43D-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 -0.000568555 0.003601013 0.001181992 2 6 0.016262847 0.005901636 0.005796175 3 6 0.016271894 -0.005894738 0.005799311 4 6 -0.000569479 -0.003602206 0.001180604 5 1 -0.000427963 -0.000256531 -0.000492195 6 1 -0.000428854 0.000256996 -0.000493027 7 6 -0.016599297 -0.003994017 -0.006605140 8 1 0.000738691 0.000117992 0.000128648 9 1 0.000729117 0.000096132 0.000482514 10 6 -0.016608035 0.003986283 -0.006609537 11 1 0.000738386 -0.000117629 0.000128008 12 1 0.000728516 -0.000095841 0.000482615 13 1 0.000741351 -0.000370136 0.000418762 14 1 0.000742927 0.000371157 0.000419691 15 1 -0.000875021 0.000106777 -0.000908007 16 1 -0.000876524 -0.000106891 -0.000910414 ------------------------------------------------------------------- Cartesian Forces: Max 0.016608035 RMS 0.005351366 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 = 0.000017180 at pt 19 Maximum DWI gradient std dev = 0.020620791 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # 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 1.225094 0.711862 -0.277917 2 6 0 0.406067 1.430230 0.531119 3 6 0 0.406656 -1.430079 0.531089 4 6 0 1.225414 -0.711355 -0.277906 5 1 0 1.800539 1.214980 -1.072232 6 1 0 1.801131 -1.214231 -1.072178 7 6 0 -1.530696 0.674828 -0.267426 8 1 0 -2.000567 1.249405 0.544161 9 1 0 -1.297573 1.249072 -1.175406 10 6 0 -1.530401 -0.675443 -0.267415 11 1 0 -2.000034 -1.250207 0.544178 12 1 0 -1.297041 -1.249597 -1.175391 13 1 0 0.267660 -2.509589 0.386380 14 1 0 0.266579 2.509676 0.386410 15 1 0 0.026452 -1.038600 1.486426 16 1 0 0.026075 1.038581 1.486471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356982 0.000000 3 C 2.431510 2.860309 0.000000 4 C 1.423217 2.431510 1.356982 0.000000 5 H 1.102362 2.135795 3.392622 2.161595 0.000000 6 H 2.161597 3.392630 2.135793 1.102362 2.429211 7 C 2.756059 2.226961 2.970117 3.085086 3.469381 8 H 3.371892 2.413453 3.602018 3.863591 4.130656 9 H 2.730921 2.418147 3.604771 3.318772 3.100017 10 C 3.085041 2.970089 2.226944 2.756070 3.913642 11 H 3.863549 3.601977 2.413439 3.371899 4.809812 12 H 3.318726 3.604751 2.418105 2.730927 3.959771 13 H 3.425743 3.944906 1.097999 2.142945 4.283653 14 H 2.142947 1.097999 3.944899 3.425745 2.481312 15 H 2.759305 2.674293 1.100219 2.158117 3.843532 16 H 2.158115 1.100218 2.674300 2.759297 3.118782 6 7 8 9 10 6 H 0.000000 7 C 3.913725 0.000000 8 H 4.809882 1.099814 0.000000 9 H 3.959859 1.099331 1.857716 0.000000 10 C 3.469445 1.350271 2.141203 2.140658 0.000000 11 H 4.130709 2.141201 2.499613 3.113971 1.099815 12 H 3.100093 2.140656 3.113972 2.498670 1.099332 13 H 2.481305 3.715113 4.393152 4.360810 2.650390 14 H 4.283669 2.650352 2.598677 2.544595 3.715052 15 H 3.118780 2.904573 3.198694 3.751245 2.373107 16 H 3.843523 2.373185 2.244922 2.980259 2.904586 11 12 13 14 15 11 H 0.000000 12 H 1.857718 0.000000 13 H 2.598727 2.544602 0.000000 14 H 4.393080 4.360765 5.019265 0.000000 15 H 2.244829 2.980172 1.852590 3.722628 0.000000 16 H 3.198686 3.751254 3.722644 1.852592 2.077181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3219998 3.7394641 2.3968371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7693386508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000410 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105395022076 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160069 0.003359332 0.000970847 2 6 0.018311038 0.007127326 0.006968741 3 6 0.018317867 -0.007119925 0.006972382 4 6 -0.000160064 -0.003359348 0.000968558 5 1 -0.000405405 -0.000284309 -0.000531347 6 1 -0.000406206 0.000284419 -0.000532110 7 6 -0.019243264 -0.003400866 -0.007616247 8 1 0.000530314 0.000132975 0.000061905 9 1 0.000605725 0.000103257 0.000421472 10 6 -0.019249989 0.003392752 -0.007619094 11 1 0.000530000 -0.000132865 0.000061638 12 1 0.000605454 -0.000103069 0.000421316 13 1 0.001159936 -0.000527216 0.000611618 14 1 0.001160625 0.000527961 0.000612033 15 1 -0.000797374 0.000017574 -0.000885497 16 1 -0.000798589 -0.000017998 -0.000886217 ------------------------------------------------------------------- Cartesian Forces: Max 0.019249989 RMS 0.006095803 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 = 0.000012554 at pt 45 Maximum DWI gradient std dev = 0.012462558 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # 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 1.225018 0.714729 -0.277080 2 6 0 0.422170 1.436541 0.537112 3 6 0 0.422765 -1.436383 0.537085 4 6 0 1.225338 -0.714223 -0.277071 5 1 0 1.796867 1.212203 -1.077744 6 1 0 1.797451 -1.211453 -1.077697 7 6 0 -1.547658 0.671839 -0.274100 8 1 0 -1.997040 1.251414 0.545169 9 1 0 -1.292104 1.250885 -1.172701 10 6 0 -1.547369 -0.672460 -0.274091 11 1 0 -1.996510 -1.252215 0.545184 12 1 0 -1.291575 -1.251408 -1.172687 13 1 0 0.281448 -2.515503 0.393361 14 1 0 0.280370 2.515598 0.393394 15 1 0 0.018475 -1.038347 1.479401 16 1 0 0.018088 1.038324 1.479441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352216 0.000000 3 C 2.435931 2.872925 0.000000 4 C 1.428952 2.435931 1.352216 0.000000 5 H 1.102521 2.132576 3.392762 2.163062 0.000000 6 H 2.163064 3.392769 2.132575 1.102521 2.423656 7 C 2.773009 2.263417 2.997530 3.100110 3.481908 8 H 3.368350 2.426297 3.616597 3.863098 4.126635 9 H 2.724978 2.428305 3.617396 3.316824 3.090673 10 C 3.100070 2.997503 2.263407 2.773023 3.921954 11 H 3.863060 3.616557 2.426288 3.368359 4.805929 12 H 3.316782 3.617375 2.428270 2.724985 3.951818 13 H 3.431358 3.957161 1.097782 2.141266 4.284441 14 H 2.141267 1.097782 3.957156 3.431360 2.482508 15 H 2.759393 2.678796 1.099929 2.155636 3.842739 16 H 2.155635 1.099928 2.678801 2.759385 3.119853 6 7 8 9 10 6 H 0.000000 7 C 3.922029 0.000000 8 H 4.805993 1.099570 0.000000 9 H 3.951897 1.099130 1.856882 0.000000 10 C 3.481970 1.344299 2.138851 2.138204 0.000000 11 H 4.126687 2.138849 2.503629 3.116540 1.099570 12 H 3.090744 2.138203 3.116541 2.502293 1.099130 13 H 2.482504 3.735007 4.405021 4.371990 2.680833 14 H 4.284455 2.680799 2.609176 2.554374 3.734954 15 H 3.119851 2.907279 3.190313 3.740567 2.379175 16 H 3.842732 2.379239 2.231370 2.965745 2.907286 11 12 13 14 15 11 H 0.000000 12 H 1.856883 0.000000 13 H 2.609221 2.554377 0.000000 14 H 4.404956 4.371951 5.031101 0.000000 15 H 2.231292 2.965670 1.852195 3.725389 0.000000 16 H 3.190299 3.740571 3.725401 1.852196 2.076671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978153 3.6926964 2.3737156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5516700047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102241934227 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276552 0.002664466 0.000663601 2 6 0.018078240 0.007381333 0.007232714 3 6 0.018084182 -0.007373948 0.007235175 4 6 0.000276302 -0.002664368 0.000661565 5 1 -0.000319378 -0.000277698 -0.000485941 6 1 -0.000320123 0.000277730 -0.000486582 7 6 -0.019518381 -0.002380666 -0.007676673 8 1 0.000194132 0.000119688 -0.000048448 9 1 0.000342499 0.000084651 0.000299714 10 6 -0.019523180 0.002372461 -0.007678567 11 1 0.000193877 -0.000119663 -0.000048646 12 1 0.000342300 -0.000084481 0.000299585 13 1 0.001518828 -0.000624975 0.000759472 14 1 0.001519023 0.000625733 0.000759604 15 1 -0.000572035 -0.000109212 -0.000743067 16 1 -0.000572839 0.000108949 -0.000743507 ------------------------------------------------------------------- Cartesian Forces: Max 0.019523180 RMS 0.006095800 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= -0.0028003176 Current lowest Hessian eigenvalue = 0.0001584091 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007670 at pt 34 Maximum DWI gradient std dev = 0.009341407 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # 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 1.225325 0.716970 -0.276507 2 6 0 0.438009 1.443015 0.543318 3 6 0 0.438609 -1.442850 0.543292 4 6 0 1.225645 -0.716464 -0.276499 5 1 0 1.794093 1.209468 -1.082670 6 1 0 1.794670 -1.208718 -1.082629 7 6 0 -1.564813 0.669750 -0.280797 8 1 0 -1.996908 1.253088 0.544765 9 1 0 -1.289512 1.252334 -1.171016 10 6 0 -1.564527 -0.670379 -0.280790 11 1 0 -1.996380 -1.253890 0.544778 12 1 0 -1.288983 -1.252855 -1.171004 13 1 0 0.299063 -2.522344 0.401891 14 1 0 0.297986 2.522448 0.401924 15 1 0 0.012933 -1.039541 1.473559 16 1 0 0.012538 1.039515 1.473596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348748 0.000000 3 C 2.440455 2.885865 0.000000 4 C 1.433435 2.440455 1.348748 0.000000 5 H 1.102701 2.130104 3.393506 2.163853 0.000000 6 H 2.163854 3.393512 2.130104 1.102701 2.418186 7 C 2.790541 2.299652 3.025872 3.115809 3.495217 8 H 3.368189 2.442313 3.633156 3.865030 4.125789 9 H 2.722346 2.441235 3.631704 3.316978 3.085168 10 C 3.115772 3.025845 2.299647 2.790556 3.931561 11 H 3.864994 3.633117 2.442310 3.368199 4.804623 12 H 3.316939 3.631682 2.441205 2.722354 3.946670 13 H 3.436764 3.970312 1.097622 2.140087 4.285494 14 H 2.140088 1.097622 3.970308 3.436766 2.483198 15 H 2.760065 2.684980 1.099661 2.153544 3.842509 16 H 2.153543 1.099661 2.684984 2.760059 3.120467 6 7 8 9 10 6 H 0.000000 7 C 3.931629 0.000000 8 H 4.804682 1.099337 0.000000 9 H 3.946741 1.098947 1.855887 0.000000 10 C 3.495277 1.340130 2.137339 2.136578 0.000000 11 H 4.125840 2.137338 2.506978 3.118456 1.099337 12 H 3.085235 2.136577 3.118457 2.505190 1.098947 13 H 2.483195 3.758931 4.421061 4.387004 2.714552 14 H 4.285506 2.714519 2.626445 2.570502 3.758883 15 H 3.120466 2.913541 3.187203 3.734010 2.387970 16 H 3.842504 2.388024 2.224008 2.955436 2.913545 11 12 13 14 15 11 H 0.000000 12 H 1.855887 0.000000 13 H 2.626490 2.570504 0.000000 14 H 4.421000 4.386968 5.044792 0.000000 15 H 2.223941 2.955368 1.851769 3.730605 0.000000 16 H 3.187187 3.734010 3.730615 1.851769 2.079056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2721753 3.6435406 2.3493464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3038681883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991964235843E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586336 0.001939834 0.000426737 2 6 0.016682659 0.006969975 0.006856170 3 6 0.016687599 -0.006963102 0.006857889 4 6 0.000585863 -0.001939630 0.000424934 5 1 -0.000212755 -0.000251454 -0.000398046 6 1 -0.000213409 0.000251481 -0.000398578 7 6 -0.018419478 -0.001504529 -0.007182188 8 1 -0.000136410 0.000096912 -0.000151574 9 1 0.000062542 0.000059875 0.000168828 10 6 -0.018422800 0.001496799 -0.007183487 11 1 -0.000136617 -0.000097008 -0.000151720 12 1 0.000062380 -0.000059817 0.000168721 13 1 0.001767799 -0.000655618 0.000845861 14 1 0.001767736 0.000656411 0.000845853 15 1 -0.000330426 -0.000224269 -0.000564565 16 1 -0.000331018 0.000224139 -0.000564836 ------------------------------------------------------------------- Cartesian Forces: Max 0.018422800 RMS 0.005688144 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 = 0.000004250 at pt 34 Maximum DWI gradient std dev = 0.007205161 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24677 # 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 1.225929 0.718701 -0.276101 2 6 0 0.453546 1.449464 0.549557 3 6 0 0.454151 -1.449293 0.549532 4 6 0 1.226248 -0.718195 -0.276095 5 1 0 1.792296 1.206823 -1.086868 6 1 0 1.792866 -1.206073 -1.086833 7 6 0 -1.582023 0.668309 -0.287444 8 1 0 -2.000094 1.254455 0.543050 9 1 0 -1.289776 1.253459 -1.170352 10 6 0 -1.581740 -0.668946 -0.287438 11 1 0 -1.999568 -1.255258 0.543061 12 1 0 -1.289249 -1.253980 -1.170341 13 1 0 0.320385 -2.529889 0.411817 14 1 0 0.319307 2.530002 0.411850 15 1 0 0.009591 -1.042101 1.468919 16 1 0 0.009191 1.042074 1.468954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346216 0.000000 3 C 2.444895 2.898757 0.000000 4 C 1.436896 2.444895 1.346217 0.000000 5 H 1.102896 2.128147 3.394612 2.164130 0.000000 6 H 2.164131 3.394617 2.128147 1.102896 2.412897 7 C 2.808426 2.335447 3.054631 3.131917 3.509288 8 H 3.371240 2.461386 3.651521 3.869318 4.128089 9 H 2.722944 2.456762 3.647486 3.319261 3.083556 10 C 3.131884 3.054605 2.335447 2.808443 3.942299 11 H 3.869285 3.651483 2.461387 3.371252 4.805907 12 H 3.319225 3.647464 2.456737 2.722952 3.944419 13 H 3.441885 3.983962 1.097518 2.139169 4.286676 14 H 2.139170 1.097518 3.983958 3.441887 2.483274 15 H 2.761339 2.692623 1.099414 2.151800 3.842882 16 H 2.151799 1.099413 2.692626 2.761335 3.120710 6 7 8 9 10 6 H 0.000000 7 C 3.942361 0.000000 8 H 4.805961 1.099123 0.000000 9 H 3.944485 1.098788 1.854805 0.000000 10 C 3.509346 1.337255 2.136399 2.135514 0.000000 11 H 4.128139 2.136398 2.509713 3.119816 1.099123 12 H 3.083619 2.135514 3.119816 2.507439 1.098788 13 H 2.483272 3.786369 4.441069 4.405633 2.751390 14 H 4.286687 2.751357 2.650256 2.592696 3.786324 15 H 3.120709 2.922935 3.189080 3.731448 2.399244 16 H 3.842878 2.399291 2.222527 2.949227 2.922937 11 12 13 14 15 11 H 0.000000 12 H 1.854805 0.000000 13 H 2.650300 2.592700 0.000000 14 H 4.441012 4.405599 5.059890 0.000000 15 H 2.222468 2.949165 1.851370 3.738080 0.000000 16 H 3.189063 3.731446 3.738087 1.851370 2.084175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2460920 3.5928333 2.3242004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0334686719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963938731590E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761731 0.001346883 0.000286405 2 6 0.014811628 0.006199085 0.006125794 3 6 0.014815632 -0.006192932 0.006126988 4 6 0.000761100 -0.001346614 0.000284855 5 1 -0.000108918 -0.000216524 -0.000297828 6 1 -0.000109475 0.000216566 -0.000298262 7 6 -0.016654893 -0.000911892 -0.006415494 8 1 -0.000391127 0.000073813 -0.000222337 9 1 -0.000165376 0.000038308 0.000058485 10 6 -0.016657159 0.000904891 -0.006416397 11 1 -0.000391290 -0.000074005 -0.000222445 12 1 -0.000165512 -0.000038355 0.000058399 13 1 0.001887082 -0.000625714 0.000869194 14 1 0.001886903 0.000626525 0.000869121 15 1 -0.000139933 -0.000303856 -0.000403152 16 1 -0.000140393 0.000303820 -0.000403327 ------------------------------------------------------------------- Cartesian Forces: Max 0.016657159 RMS 0.005093400 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 = 0.000002107 at pt 34 Maximum DWI gradient std dev = 0.005666808 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49614 # 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 1.226772 0.720031 -0.275785 2 6 0 0.468777 1.455750 0.555699 3 6 0 0.469386 -1.455573 0.555675 4 6 0 1.227091 -0.719524 -0.275781 5 1 0 1.791534 1.204303 -1.090251 6 1 0 1.792097 -1.203553 -1.090221 7 6 0 -1.599208 0.667301 -0.293985 8 1 0 -2.006267 1.255546 0.540235 9 1 0 -1.292644 1.254313 -1.170611 10 6 0 -1.598927 -0.667944 -0.293979 11 1 0 -2.005742 -1.256353 0.540245 12 1 0 -1.292119 -1.254835 -1.170601 13 1 0 0.344991 -2.537847 0.422870 14 1 0 0.343911 2.537971 0.422902 15 1 0 0.008009 -1.045840 1.465323 16 1 0 0.007603 1.045812 1.465357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344323 0.000000 3 C 2.449125 2.911324 0.000000 4 C 1.439555 2.449125 1.344323 0.000000 5 H 1.103100 2.126513 3.395893 2.164040 0.000000 6 H 2.164041 3.395898 2.126513 1.103100 2.407856 7 C 2.826530 2.370691 3.083439 3.148266 3.524137 8 H 3.377160 2.483177 3.671412 3.875743 4.133328 9 H 2.726468 2.474536 3.664464 3.323525 3.085630 10 C 3.148235 3.083412 2.370694 2.826547 3.954059 11 H 3.875712 3.671374 2.483181 3.377173 4.809641 12 H 3.323492 3.664442 2.474514 2.726477 3.944963 13 H 3.446654 3.997723 1.097465 2.138344 4.287856 14 H 2.138344 1.097465 3.997721 3.446656 2.482723 15 H 2.763176 2.701422 1.099186 2.150369 3.843835 16 H 2.150368 1.099186 2.701424 2.763173 3.120682 6 7 8 9 10 6 H 0.000000 7 C 3.954116 0.000000 8 H 4.809691 1.098932 0.000000 9 H 3.945022 1.098653 1.853713 0.000000 10 C 3.524191 1.335245 2.135803 2.134799 0.000000 11 H 4.133376 2.135802 2.511899 3.120734 1.098932 12 H 3.085689 2.134799 3.120734 2.509148 1.098653 13 H 2.482721 3.816643 4.464530 4.427360 2.790919 14 H 4.287865 2.790886 2.679872 2.620185 3.816599 15 H 3.120682 2.934819 3.195227 3.732366 2.412508 16 H 3.843832 2.412550 2.226098 2.946599 2.934819 11 12 13 14 15 11 H 0.000000 12 H 1.853714 0.000000 13 H 2.679917 2.620191 0.000000 14 H 4.464474 4.427327 5.075819 0.000000 15 H 2.226046 2.946542 1.851041 3.747423 0.000000 16 H 3.195209 3.732363 3.747430 1.851041 2.091653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203912 3.5412610 2.2986539 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7477809642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938893842516E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851207 0.000910087 0.000216298 2 6 0.012844353 0.005300060 0.005265750 3 6 0.012847539 -0.005294687 0.005266578 4 6 0.000850504 -0.000909773 0.000215006 5 1 -0.000019083 -0.000180273 -0.000203883 6 1 -0.000019547 0.000180332 -0.000204229 7 6 -0.014673012 -0.000552995 -0.005558034 8 1 -0.000551218 0.000053543 -0.000256541 9 1 -0.000318347 0.000022496 -0.000019878 10 6 -0.014674559 0.000546808 -0.005558665 11 1 -0.000551343 -0.000053796 -0.000256618 12 1 -0.000318460 -0.000022618 -0.000019945 13 1 0.001883284 -0.000551126 0.000839064 14 1 0.001883074 0.000551925 0.000838972 15 1 -0.000017009 -0.000343629 -0.000281879 16 1 -0.000017382 0.000343648 -0.000281996 ------------------------------------------------------------------- Cartesian Forces: Max 0.014674559 RMS 0.004445179 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 = 0.000000824 at pt 34 Maximum DWI gradient std dev = 0.004650330 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74553 # 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 1.227843 0.721052 -0.275507 2 6 0 0.483723 1.461788 0.561665 3 6 0 0.484334 -1.461605 0.561643 4 6 0 1.228161 -0.720545 -0.275504 5 1 0 1.791846 1.201924 -1.092790 6 1 0 1.792404 -1.201172 -1.092765 7 6 0 -1.616352 0.666569 -0.300381 8 1 0 -2.014982 1.256395 0.536573 9 1 0 -1.297734 1.254954 -1.171634 10 6 0 -1.616074 -0.667220 -0.300376 11 1 0 -2.014458 -1.257205 0.536582 12 1 0 -1.297210 -1.255478 -1.171625 13 1 0 0.372240 -2.545914 0.434722 14 1 0 0.371156 2.546049 0.434752 15 1 0 0.007690 -1.050512 1.462512 16 1 0 0.007280 1.050484 1.462544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342856 0.000000 3 C 2.453082 2.923393 0.000000 4 C 1.441596 2.453083 1.342856 0.000000 5 H 1.103308 2.125073 3.397222 2.163696 0.000000 6 H 2.163697 3.397226 2.125073 1.103308 2.403096 7 C 2.844826 2.405371 3.112088 3.164800 3.539821 8 H 3.385555 2.507257 3.692523 3.884036 4.141223 9 H 2.732515 2.494132 3.682350 3.329533 3.091041 10 C 3.164772 3.112063 2.405377 2.844843 3.966804 11 H 3.884007 3.692487 2.507264 3.385568 4.815613 12 H 3.329503 3.682329 2.494114 2.732524 3.948077 13 H 3.451021 4.011262 1.097452 2.137521 4.288923 14 H 2.137521 1.097452 4.011259 3.451023 2.481616 15 H 2.765487 2.711048 1.098978 2.149215 3.845289 16 H 2.149214 1.098978 2.711051 2.765485 3.120472 6 7 8 9 10 6 H 0.000000 7 C 3.966856 0.000000 8 H 4.815658 1.098769 0.000000 9 H 3.948130 1.098542 1.852678 0.000000 10 C 3.539873 1.333789 2.135394 2.134287 0.000000 11 H 4.141269 2.135393 2.513600 3.121320 1.098769 12 H 3.091097 2.134287 3.121320 2.510432 1.098542 13 H 2.481615 3.849016 4.490741 4.451493 2.832535 14 H 4.288931 2.832500 2.714264 2.651905 3.848973 15 H 3.120471 2.948504 3.204744 3.736044 2.427199 16 H 3.845287 2.427237 2.233688 2.946822 2.948503 11 12 13 14 15 11 H 0.000000 12 H 1.852679 0.000000 13 H 2.714310 2.651912 0.000000 14 H 4.490687 4.451461 5.091964 0.000000 15 H 2.233641 2.946769 1.850804 3.758145 0.000000 16 H 3.204725 3.736041 3.758151 1.850804 2.100997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1956548 3.4892720 2.2729495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4526883467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916948574837E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905091 0.000606112 0.000188011 2 6 0.010970252 0.004411431 0.004412325 3 6 0.010972760 -0.004406819 0.004412898 4 6 0.000904391 -0.000605762 0.000186968 5 1 0.000052302 -0.000146993 -0.000125498 6 1 0.000051923 0.000147065 -0.000125770 7 6 -0.012727311 -0.000344322 -0.004714660 8 1 -0.000628455 0.000036851 -0.000261228 9 1 -0.000401656 0.000011869 -0.000066934 10 6 -0.012728375 0.000338937 -0.004715101 11 1 -0.000628551 -0.000037131 -0.000261284 12 1 -0.000401749 -0.000012035 -0.000066987 13 1 0.001779932 -0.000451371 0.000770399 14 1 0.001779741 0.000452125 0.000770313 15 1 0.000050006 -0.000349855 -0.000201684 16 1 0.000049698 0.000349899 -0.000201769 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728375 RMS 0.003816919 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 = 0.000000081 at pt 34 Maximum DWI gradient std dev = 0.004178419 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99496 # 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 1.229177 0.721839 -0.275223 2 6 0 0.498416 1.467527 0.567415 3 6 0 0.499031 -1.467338 0.567393 4 6 0 1.229494 -0.721332 -0.275222 5 1 0 1.793256 1.199683 -1.094509 6 1 0 1.793807 -1.198931 -1.094489 7 6 0 -1.633498 0.666015 -0.306616 8 1 0 -2.025808 1.257030 0.532303 9 1 0 -1.304651 1.255432 -1.173243 10 6 0 -1.633221 -0.666673 -0.306611 11 1 0 -2.025286 -1.257845 0.532311 12 1 0 -1.304128 -1.255959 -1.173235 13 1 0 0.401370 -2.553804 0.447027 14 1 0 0.400283 2.553952 0.447056 15 1 0 0.008215 -1.055859 1.460210 16 1 0 0.007800 1.055832 1.460242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341678 0.000000 3 C 2.456748 2.934865 0.000000 4 C 1.443171 2.456749 1.341678 0.000000 5 H 1.103517 2.123756 3.398520 2.163183 0.000000 6 H 2.163183 3.398523 2.123756 1.103517 2.398614 7 C 2.863392 2.439551 3.140503 3.181578 3.556434 8 H 3.396094 2.533228 3.714595 3.893970 4.151512 9 H 2.740701 2.515139 3.700886 3.337054 3.099408 10 C 3.181552 3.140478 2.439558 2.863408 3.980554 11 H 3.893943 3.714560 2.533237 3.396108 4.823614 12 H 3.337026 3.700865 2.515124 2.740710 3.953500 13 H 3.454960 4.024303 1.097468 2.136677 4.289796 14 H 2.136677 1.097467 4.024301 3.454962 2.480089 15 H 2.768156 2.721187 1.098789 2.148291 3.847133 16 H 2.148290 1.098789 2.721189 2.768155 3.120144 6 7 8 9 10 6 H 0.000000 7 C 3.980601 0.000000 8 H 4.823656 1.098631 0.000000 9 H 3.953548 1.098452 1.851745 0.000000 10 C 3.556483 1.332687 2.135072 2.133892 0.000000 11 H 4.151557 2.135072 2.514875 3.121665 1.098631 12 H 3.099461 2.133892 3.121665 2.511391 1.098452 13 H 2.480088 3.882770 4.518951 4.477283 2.875552 14 H 4.289802 2.875516 2.752306 2.686694 3.882727 15 H 3.120144 2.963401 3.216787 3.741759 2.442834 16 H 3.847132 2.442868 2.244351 2.949171 2.963400 11 12 13 14 15 11 H 0.000000 12 H 1.851745 0.000000 13 H 2.752352 2.686703 0.000000 14 H 4.518899 4.477251 5.107756 0.000000 15 H 2.244309 2.949122 1.850662 3.769739 0.000000 16 H 3.216768 3.741755 3.769745 1.850662 2.111691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722627 3.4370730 2.2472031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1522608948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000543 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897995896466E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957898 0.000401765 0.000184264 2 6 0.009269424 0.003598111 0.003630199 3 6 0.009271381 -0.003594203 0.003630598 4 6 0.000957254 -0.000401376 0.000183450 5 1 0.000104468 -0.000118535 -0.000065574 6 1 0.000104164 0.000118614 -0.000065784 7 6 -0.010942203 -0.000222086 -0.003938206 8 1 -0.000646159 0.000023791 -0.000246841 9 1 -0.000432580 0.000005012 -0.000089233 10 6 -0.010942948 0.000217442 -0.003938514 11 1 -0.000646232 -0.000024075 -0.000246881 12 1 -0.000432655 -0.000005195 -0.000089273 13 1 0.001607724 -0.000344680 0.000678412 14 1 0.001607576 0.000345363 0.000678344 15 1 0.000081573 -0.000332354 -0.000152448 16 1 0.000081316 0.000332405 -0.000152513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942948 RMS 0.003243398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004260637 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24439 # 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 1.230857 0.722452 -0.274897 2 6 0 0.512889 1.472933 0.572922 3 6 0 0.513507 -1.472737 0.572901 4 6 0 1.231172 -0.721944 -0.274897 5 1 0 1.795764 1.197572 -1.095472 6 1 0 1.796310 -1.196817 -1.095456 7 6 0 -1.650727 0.665574 -0.312677 8 1 0 -2.038411 1.257480 0.527616 9 1 0 -1.313060 1.255788 -1.175271 10 6 0 -1.650450 -0.666240 -0.312673 11 1 0 -2.037891 -1.258300 0.527623 12 1 0 -1.312538 -1.256318 -1.175264 13 1 0 0.431580 -2.561278 0.459444 14 1 0 0.430489 2.561438 0.459472 15 1 0 0.009319 -1.061638 1.458201 16 1 0 0.008899 1.061612 1.458231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340707 0.000000 3 C 2.460124 2.945670 0.000000 4 C 1.444396 2.460124 1.340707 0.000000 5 H 1.103722 2.122529 3.399736 2.162556 0.000000 6 H 2.162557 3.399738 2.122529 1.103722 2.394389 7 C 2.882392 2.473327 3.168680 3.198746 3.574086 8 H 3.408576 2.560783 3.737435 3.905422 4.164001 9 H 2.750751 2.537207 3.719852 3.345925 3.110393 10 C 3.198722 3.168655 2.473336 2.882409 3.995368 11 H 3.905397 3.737401 2.560794 3.408591 4.833493 12 H 3.345900 3.719832 2.537195 2.750760 3.960996 13 H 3.458466 4.036625 1.097499 2.135826 4.290421 14 H 2.135827 1.097499 4.036624 3.458466 2.478298 15 H 2.771058 2.731548 1.098619 2.147544 3.849242 16 H 2.147544 1.098619 2.731550 2.771057 3.119740 6 7 8 9 10 6 H 0.000000 7 C 3.995411 0.000000 8 H 4.833531 1.098519 0.000000 9 H 3.961038 1.098381 1.850936 0.000000 10 C 3.574132 1.331814 2.134782 2.133565 0.000000 11 H 4.164044 2.134782 2.515780 3.121837 1.098519 12 H 3.110442 2.133565 3.121838 2.512106 1.098381 13 H 2.478297 3.917237 4.548452 4.504004 2.919278 14 H 4.290426 2.919242 2.792923 2.723430 3.917196 15 H 3.119740 2.979098 3.230711 3.748910 2.459099 16 H 3.849242 2.459130 2.257407 2.953069 2.979096 11 12 13 14 15 11 H 0.000000 12 H 1.850936 0.000000 13 H 2.792970 2.723442 0.000000 14 H 4.548400 4.503973 5.122716 0.000000 15 H 2.257370 2.953022 1.850605 3.781736 0.000000 16 H 3.230692 3.748905 3.781741 1.850605 2.123250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504718 3.3846760 2.2214348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8489185944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000522 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881812175058E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026807 0.000266804 0.000196046 2 6 0.007764380 0.002880872 0.002940697 3 6 0.007765891 -0.002877591 0.002940973 4 6 0.001026251 -0.000266374 0.000195431 5 1 0.000138947 -0.000095057 -0.000023141 6 1 0.000138707 0.000095139 -0.000023300 7 6 -0.009365571 -0.000147649 -0.003249776 8 1 -0.000627064 0.000014187 -0.000222579 9 1 -0.000429630 0.000000657 -0.000094607 10 6 -0.009366103 0.000143666 -0.003249989 11 1 -0.000627121 -0.000014458 -0.000222607 12 1 -0.000429690 -0.000000843 -0.000094637 13 1 0.001396955 -0.000244963 0.000575780 14 1 0.001396854 0.000245557 0.000575733 15 1 0.000095302 -0.000300253 -0.000121985 16 1 0.000095086 0.000300305 -0.000122039 ------------------------------------------------------------------- Cartesian Forces: Max 0.009366103 RMS 0.002737269 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 = 0.004763607 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49384 # 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 1.233011 0.722934 -0.274488 2 6 0 0.527157 1.477968 0.578158 3 6 0 0.527777 -1.477767 0.578137 4 6 0 1.233326 -0.722425 -0.274488 5 1 0 1.799362 1.195581 -1.095764 6 1 0 1.799903 -1.194824 -1.095751 7 6 0 -1.668143 0.665212 -0.318555 8 1 0 -2.052576 1.257773 0.522650 9 1 0 -1.322719 1.256051 -1.177572 10 6 0 -1.667867 -0.665884 -0.318552 11 1 0 -2.052057 -1.258600 0.522657 12 1 0 -1.322199 -1.256585 -1.177564 13 1 0 0.462074 -2.568147 0.471638 14 1 0 0.460980 2.568320 0.471665 15 1 0 0.010895 -1.067625 1.456345 16 1 0 0.010471 1.067599 1.456375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339892 0.000000 3 C 2.463211 2.955735 0.000000 4 C 1.445359 2.463211 1.339892 0.000000 5 H 1.103922 2.121383 3.400832 2.161860 0.000000 6 H 2.161860 3.400834 2.121383 1.103922 2.390405 7 C 2.902062 2.506792 3.196635 3.216519 3.592900 8 H 3.422946 2.589708 3.760915 3.918388 4.178583 9 H 2.762522 2.560053 3.739065 3.356082 3.123738 10 C 3.216497 3.196611 2.506802 2.902078 4.011333 11 H 3.918365 3.760881 2.589721 3.422961 4.845174 12 H 3.356060 3.739045 2.560043 2.762531 3.970384 13 H 3.461540 4.048040 1.097537 2.134999 4.290773 14 H 2.134999 1.097537 4.048039 3.461541 2.476391 15 H 2.774068 2.741858 1.098469 2.146925 3.851490 16 H 2.146924 1.098469 2.741860 2.774067 3.119283 6 7 8 9 10 6 H 0.000000 7 C 4.011372 0.000000 8 H 4.845209 1.098428 0.000000 9 H 3.970422 1.098325 1.850256 0.000000 10 C 3.592944 1.331096 2.134497 2.133278 0.000000 11 H 4.178625 2.134497 2.516373 3.121887 1.098428 12 H 3.123784 2.133278 3.121887 2.512636 1.098325 13 H 2.476391 3.951814 4.578616 4.530989 2.963048 14 H 4.290776 2.963011 2.835154 2.761090 3.951773 15 H 3.119283 2.995357 3.246101 3.757061 2.475863 16 H 3.851490 2.475891 2.272481 2.958139 2.995354 11 12 13 14 15 11 H 0.000000 12 H 1.850256 0.000000 13 H 2.835201 2.761103 0.000000 14 H 4.578567 4.530958 5.136467 0.000000 15 H 2.272447 2.958095 1.850615 3.793714 0.000000 16 H 3.246082 3.757057 3.793718 1.850615 2.135224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304916 3.3319681 2.1956069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5438793983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000483 0.000000 0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868115545082E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114927 0.000177610 0.000217351 2 6 0.006451710 0.002260422 0.002344818 3 6 0.006452860 -0.002257692 0.002345005 4 6 0.001114474 -0.000177134 0.000216905 5 1 0.000158957 -0.000075798 0.000004840 6 1 0.000158771 0.000075881 0.000004720 7 6 -0.008004524 -0.000099904 -0.002653201 8 1 -0.000588244 0.000007627 -0.000194772 9 1 -0.000407578 -0.000002066 -0.000089709 10 6 -0.008004914 0.000096497 -0.002653348 11 1 -0.000588288 -0.000007879 -0.000194791 12 1 -0.000407626 0.000001889 -0.000089732 13 1 0.001173163 -0.000160932 0.000472012 14 1 0.001173103 0.000161431 0.000471985 15 1 0.000101694 -0.000260361 -0.000101018 16 1 0.000101514 0.000260411 -0.000101065 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004914 RMS 0.002300206 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 = 0.005447309 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74328 # 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 1.235807 0.723317 -0.273949 2 6 0 0.541202 1.482584 0.583081 3 6 0 0.541824 -1.482376 0.583061 4 6 0 1.236120 -0.722806 -0.273950 5 1 0 1.804049 1.193712 -1.095469 6 1 0 1.804585 -1.192953 -1.095459 7 6 0 -1.685856 0.664904 -0.324233 8 1 0 -2.068181 1.257940 0.517506 9 1 0 -1.333472 1.256241 -1.180018 10 6 0 -1.685582 -0.665584 -0.324230 11 1 0 -2.067663 -1.258773 0.517512 12 1 0 -1.332952 -1.256780 -1.180011 13 1 0 0.492087 -2.574272 0.483283 14 1 0 0.490991 2.574458 0.483310 15 1 0 0.012949 -1.073600 1.454574 16 1 0 0.012521 1.073575 1.454603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339202 0.000000 3 C 2.466001 2.964960 0.000000 4 C 1.446123 2.466001 1.339202 0.000000 5 H 1.104113 2.120321 3.401782 2.161129 0.000000 6 H 2.161129 3.401783 2.120320 1.104113 2.386665 7 C 2.922679 2.540001 3.224369 3.235153 3.613015 8 H 3.439267 2.619856 3.784938 3.932959 4.195233 9 H 2.775997 2.583438 3.758352 3.367550 3.139282 10 C 3.235133 3.224345 2.540012 2.922695 4.028562 11 H 3.932938 3.784906 2.619870 3.439282 4.858656 12 H 3.367530 3.758333 2.583429 2.776006 3.981562 13 H 3.464190 4.058380 1.097572 2.134224 4.290851 14 H 2.134225 1.097572 4.058379 3.464190 2.474494 15 H 2.777063 2.751841 1.098336 2.146392 3.853759 16 H 2.146392 1.098336 2.751842 2.777063 3.118793 6 7 8 9 10 6 H 0.000000 7 C 4.028598 0.000000 8 H 4.858688 1.098357 0.000000 9 H 3.981595 1.098282 1.849700 0.000000 10 C 3.613056 1.330488 2.134208 2.133019 0.000000 11 H 4.195273 2.134208 2.516712 3.121849 1.098357 12 H 3.139325 2.133019 3.121849 2.513022 1.098282 13 H 2.474494 3.985948 4.608903 4.557638 3.006228 14 H 4.290854 3.006191 2.878151 2.798753 3.985908 15 H 3.118793 3.012058 3.262710 3.765911 2.493116 16 H 3.853759 2.493141 2.289424 2.964168 3.012055 11 12 13 14 15 11 H 0.000000 12 H 1.849700 0.000000 13 H 2.878199 2.798768 0.000000 14 H 4.608855 4.557609 5.148730 0.000000 15 H 2.289394 2.964127 1.850674 3.805287 0.000000 16 H 3.262691 3.765906 3.805290 1.850674 2.147175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125346 3.2787895 2.1696601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2377056765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000424 0.000000 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856598135173E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-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 0.001215588 0.000117582 0.000242453 2 6 0.005319220 0.001731640 0.001836489 3 6 0.005320084 -0.001729386 0.001836615 4 6 0.001215230 -0.000117061 0.000242132 5 1 0.000168759 -0.000059763 0.000022273 6 1 0.000168619 0.000059844 0.000022186 7 6 -0.006846839 -0.000067773 -0.002144109 8 1 -0.000540692 0.000003486 -0.000167085 9 1 -0.000376439 -0.000003694 -0.000079279 10 6 -0.006847130 0.000064859 -0.002144208 11 1 -0.000540728 -0.000003716 -0.000167099 12 1 -0.000376480 0.000003530 -0.000079297 13 1 0.000955742 -0.000096604 0.000374048 14 1 0.000955715 0.000097008 0.000374035 15 1 0.000104748 -0.000217277 -0.000084557 16 1 0.000104604 0.000217327 -0.000084597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847130 RMS 0.001929247 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 = 0.006075955 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99270 # 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 1.239434 0.723622 -0.273235 2 6 0 0.554969 1.486718 0.587631 3 6 0 0.555594 -1.486505 0.587611 4 6 0 1.239747 -0.723110 -0.273237 5 1 0 1.809859 1.191984 -1.094643 6 1 0 1.810391 -1.191223 -1.094636 7 6 0 -1.703963 0.664638 -0.329678 8 1 0 -2.085159 1.258007 0.512266 9 1 0 -1.345217 1.256376 -1.182499 10 6 0 -1.703689 -0.665326 -0.329675 11 1 0 -2.084642 -1.258847 0.512272 12 1 0 -1.344699 -1.256920 -1.182492 13 1 0 0.520905 -2.579564 0.494075 14 1 0 0.519807 2.579762 0.494101 15 1 0 0.015522 -1.079338 1.452844 16 1 0 0.015089 1.079314 1.452872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338617 0.000000 3 C 2.468472 2.973223 0.000000 4 C 1.446732 2.468472 1.338617 0.000000 5 H 1.104292 2.119354 3.402567 2.160399 0.000000 6 H 2.160399 3.402568 2.119354 1.104292 2.383207 7 C 2.944528 2.572945 3.251835 3.254913 3.634585 8 H 3.457672 2.651088 3.809409 3.949284 4.213987 9 H 2.791237 2.607129 3.777534 3.380408 3.156956 10 C 3.254894 3.251812 2.572957 2.944544 4.047196 11 H 3.949264 3.809378 2.651104 3.457687 4.874001 12 H 3.380390 3.777516 2.607122 2.791247 3.994507 13 H 3.466422 4.067501 1.097602 2.133523 4.290688 14 H 2.133523 1.097602 4.067500 3.466423 2.472705 15 H 2.779924 2.761203 1.098222 2.145922 3.855936 16 H 2.145922 1.098222 2.761205 2.779923 3.118289 6 7 8 9 10 6 H 0.000000 7 C 4.047229 0.000000 8 H 4.874030 1.098302 0.000000 9 H 3.994536 1.098250 1.849255 0.000000 10 C 3.634624 1.329965 2.133915 2.132780 0.000000 11 H 4.214025 2.133915 2.516854 3.121753 1.098302 12 H 3.156997 2.132780 3.121753 2.513296 1.098250 13 H 2.472704 4.019136 4.638841 4.583420 3.048227 14 H 4.290690 3.048190 2.921167 2.835604 4.019097 15 H 3.118289 3.029103 3.280355 3.775209 2.510869 16 H 3.855936 2.510892 2.308184 2.971020 3.029099 11 12 13 14 15 11 H 0.000000 12 H 1.849255 0.000000 13 H 2.921215 2.835620 0.000000 14 H 4.638794 4.583392 5.159326 0.000000 15 H 2.308157 2.970982 1.850764 3.816086 0.000000 16 H 3.280335 3.775203 3.816088 1.850764 2.158653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968338 3.2250169 2.1435466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9308421147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000346 0.000000 0.000090 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) = 0.846945024528E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-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 0.001316862 0.000076040 0.000265861 2 6 0.004353513 0.001289576 0.001408295 3 6 0.004354142 -0.001287729 0.001408376 4 6 0.001316591 -0.000075477 0.000265637 5 1 0.000172732 -0.000046204 0.000033052 6 1 0.000172626 0.000046283 0.000032988 7 6 -0.005872626 -0.000045431 -0.001714996 8 1 -0.000490913 0.000001062 -0.000141384 9 1 -0.000342321 -0.000004552 -0.000066376 10 6 -0.005872849 0.000042934 -0.001715063 11 1 -0.000490942 -0.000001269 -0.000141394 12 1 -0.000342354 0.000004401 -0.000066388 13 1 0.000758221 -0.000052185 0.000286850 14 1 0.000758215 0.000052504 0.000286847 15 1 0.000104609 -0.000174292 -0.000071136 16 1 0.000104494 0.000174341 -0.000071171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872849 RMS 0.001619726 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 = 0.006456913 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24211 # 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 1.244077 0.723866 -0.272305 2 6 0 0.568366 1.490308 0.591729 3 6 0 0.568993 -1.490089 0.591710 4 6 0 1.244390 -0.723352 -0.272308 5 1 0 1.816886 1.190431 -1.093295 6 1 0 1.817414 -1.189666 -1.093289 7 6 0 -1.722520 0.664407 -0.334842 8 1 0 -2.103448 1.258000 0.507011 9 1 0 -1.357874 1.256467 -1.184903 10 6 0 -1.722247 -0.665103 -0.334839 11 1 0 -2.102932 -1.258848 0.507017 12 1 0 -1.357357 -1.257017 -1.184897 13 1 0 0.547906 -2.583980 0.503757 14 1 0 0.546807 2.584190 0.503783 15 1 0 0.018599 -1.084610 1.451090 16 1 0 0.018162 1.084588 1.451117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338123 0.000000 3 C 2.470599 2.980398 0.000000 4 C 1.447218 2.470599 1.338123 0.000000 5 H 1.104453 2.118498 3.403184 2.159707 0.000000 6 H 2.159707 3.403185 2.118498 1.104453 2.380096 7 C 2.967852 2.605534 3.278930 3.276024 3.657778 8 H 3.478298 2.683232 3.834202 3.967507 4.234921 9 H 2.808317 2.630875 3.796411 3.394744 3.176767 10 C 3.276007 3.278907 2.605547 2.967867 4.067397 11 H 3.967489 3.834171 2.683249 3.478313 4.891312 12 H 3.394728 3.796394 2.630869 2.808327 4.009265 13 H 3.468252 4.075290 1.097623 2.132910 4.290345 14 H 2.132910 1.097623 4.075289 3.468253 2.471098 15 H 2.782530 2.769648 1.098126 2.145500 3.857919 16 H 2.145500 1.098126 2.769649 2.782530 3.117794 6 7 8 9 10 6 H 0.000000 7 C 4.067427 0.000000 8 H 4.891338 1.098260 0.000000 9 H 4.009291 1.098228 1.848907 0.000000 10 C 3.657816 1.329509 2.133623 2.132559 0.000000 11 H 4.234959 2.133623 2.516848 3.121621 1.098260 12 H 3.176806 2.132559 3.121621 2.513485 1.098228 13 H 2.471098 4.050938 4.668029 4.607885 3.088515 14 H 4.290347 3.088479 2.963552 2.870943 4.050901 15 H 3.117794 3.046327 3.298816 3.784677 2.529046 16 H 3.857919 2.529066 2.328655 2.978526 3.046322 11 12 13 14 15 11 H 0.000000 12 H 1.848907 0.000000 13 H 2.963600 2.870959 0.000000 14 H 4.667983 4.607858 5.168171 0.000000 15 H 2.328631 2.978490 1.850868 3.825767 0.000000 16 H 3.298796 3.784671 3.825769 1.850868 2.169198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836264 3.1706442 2.1172584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6240527696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= 0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838847464586E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001405953 0.000046627 0.000283641 2 6 0.003542021 0.000930334 0.001052944 3 6 0.003542467 -0.000928830 0.001052995 4 6 0.001405750 -0.000046029 0.000283484 5 1 0.000174360 -0.000034780 0.000040378 6 1 0.000174282 0.000034856 0.000040331 7 6 -0.005060183 -0.000029641 -0.001357711 8 1 -0.000442676 -0.000000277 -0.000118557 9 1 -0.000308629 -0.000004865 -0.000052873 10 6 -0.005060357 0.000027493 -0.001357754 11 1 -0.000442699 0.000000092 -0.000118563 12 1 -0.000308657 0.000004729 -0.000052882 13 1 0.000588961 -0.000024958 0.000213544 14 1 0.000588966 0.000025203 0.000213545 15 1 0.000100263 -0.000134153 -0.000061247 16 1 0.000100175 0.000134199 -0.000061276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060357 RMS 0.001366202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006477924 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49148 # 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 1.249881 0.724061 -0.271132 2 6 0 0.581270 1.493308 0.595289 3 6 0 0.581898 -1.493084 0.595270 4 6 0 1.250193 -0.723544 -0.271135 5 1 0 1.825274 1.189086 -1.091376 6 1 0 1.825800 -1.188318 -1.091372 7 6 0 -1.741529 0.664204 -0.339661 8 1 0 -2.122954 1.257939 0.501828 9 1 0 -1.371342 1.256529 -1.187120 10 6 0 -1.741257 -0.664908 -0.339658 11 1 0 -2.122439 -1.258795 0.501833 12 1 0 -1.370826 -1.257084 -1.187114 13 1 0 0.572629 -2.587532 0.512163 14 1 0 0.571530 2.587753 0.512188 15 1 0 0.022057 -1.089212 1.449188 16 1 0 0.021617 1.089191 1.449214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337709 0.000000 3 C 2.472364 2.986392 0.000000 4 C 1.447606 2.472364 1.337709 0.000000 5 H 1.104593 2.117766 3.403644 2.159090 0.000000 6 H 2.159090 3.403645 2.117766 1.104593 2.377404 7 C 2.992794 2.637602 3.305495 3.298627 3.682752 8 H 3.501215 2.716057 3.859156 3.987715 4.258115 9 H 2.827254 2.654382 3.814765 3.410596 3.198761 10 C 3.298611 3.305473 2.637615 2.992809 4.089317 11 H 3.987698 3.859126 2.716075 3.501231 4.910690 12 H 3.410582 3.814748 2.654378 2.827264 4.025913 13 H 3.469707 4.081696 1.097638 2.132392 4.289907 14 H 2.132393 1.097638 4.081695 3.469708 2.469729 15 H 2.784782 2.776918 1.098049 2.145121 3.859624 16 H 2.145120 1.098049 2.776918 2.784782 3.117331 6 7 8 9 10 6 H 0.000000 7 C 4.089345 0.000000 8 H 4.910714 1.098230 0.000000 9 H 4.025936 1.098214 1.848640 0.000000 10 C 3.682788 1.329112 2.133338 2.132357 0.000000 11 H 4.258152 2.133338 2.516735 3.121468 1.098230 12 H 3.198799 2.132357 3.121469 2.513613 1.098214 13 H 2.469729 4.081019 4.696161 4.630701 3.126684 14 H 4.289908 3.126648 3.004789 2.904231 4.080983 15 H 3.117331 3.063443 3.317782 3.793966 2.547406 16 H 3.859624 2.547424 2.350575 2.986402 3.063437 11 12 13 14 15 11 H 0.000000 12 H 1.848640 0.000000 13 H 3.004836 2.904247 0.000000 14 H 4.696117 4.630675 5.175285 0.000000 15 H 2.350553 2.986368 1.850976 3.834053 0.000000 16 H 3.317762 3.793960 3.834054 1.850976 2.178403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731030 3.1158382 2.0908442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3186470439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = 0.832014790980E-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=1.88D-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=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.41D-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 0.001472804 0.000025853 0.000294528 2 6 0.002872497 0.000649529 0.000762990 3 6 0.002872803 -0.000648309 0.000763019 4 6 0.001472655 -0.000025228 0.000294420 5 1 0.000175623 -0.000025469 0.000046401 6 1 0.000175568 0.000025544 0.000046367 7 6 -0.004388506 -0.000018459 -0.001064362 8 1 -0.000398187 -0.000001008 -0.000099004 9 1 -0.000277064 -0.000004829 -0.000039867 10 6 -0.004388644 0.000016599 -0.001064388 11 1 -0.000398208 0.000000843 -0.000099008 12 1 -0.000277088 0.000004707 -0.000039873 13 1 0.000451547 -0.000010378 0.000155199 14 1 0.000451555 0.000010565 0.000155202 15 1 0.000091355 -0.000099248 -0.000055800 16 1 0.000091290 0.000099291 -0.000055823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388644 RMS 0.001162509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006157827 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74084 # 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 1.256914 0.724217 -0.269700 2 6 0 0.593555 1.495709 0.598228 3 6 0 0.594184 -1.495479 0.598209 4 6 0 1.257225 -0.723697 -0.269705 5 1 0 1.835186 1.187974 -1.088795 6 1 0 1.835709 -1.187201 -1.088793 7 6 0 -1.760929 0.664026 -0.344068 8 1 0 -2.143544 1.257841 0.496796 9 1 0 -1.385478 1.256570 -1.189045 10 6 0 -1.760658 -0.664738 -0.344066 11 1 0 -2.143030 -1.258706 0.496802 12 1 0 -1.384963 -1.257132 -1.189039 13 1 0 0.594843 -2.590283 0.519226 14 1 0 0.593743 2.590513 0.519252 15 1 0 0.025645 -1.093011 1.446953 16 1 0 0.025203 1.092991 1.446978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337365 0.000000 3 C 2.473768 2.991188 0.000000 4 C 1.447914 2.473768 1.337365 0.000000 5 H 1.104711 2.117167 3.403967 2.158572 0.000000 6 H 2.158572 3.403967 2.117167 1.104711 2.375175 7 C 3.019360 2.668935 3.331352 3.322734 3.709608 8 H 3.526385 2.749287 3.884097 4.009894 4.283606 9 H 2.847952 2.677331 3.832376 3.427904 3.222954 10 C 3.322720 3.331331 2.668949 3.019375 4.113060 11 H 4.009879 3.884068 2.749306 3.526401 4.932197 12 H 3.427892 3.832361 2.677328 2.847962 4.044497 13 H 3.470829 4.086756 1.097649 2.131972 4.289453 14 H 2.131972 1.097649 4.086755 3.470829 2.468626 15 H 2.786617 2.782863 1.097990 2.144783 3.861003 16 H 2.144783 1.097990 2.782863 2.786617 3.116923 6 7 8 9 10 6 H 0.000000 7 C 4.113085 0.000000 8 H 4.932219 1.098210 0.000000 9 H 4.044517 1.098206 1.848439 0.000000 10 C 3.709642 1.328764 2.133064 2.132176 0.000000 11 H 4.283642 2.133064 2.516547 3.121310 1.098210 12 H 3.222991 2.132176 3.121310 2.513702 1.098206 13 H 2.468626 4.109193 4.723063 4.651681 3.162496 14 H 4.289454 3.162461 3.044546 2.935132 4.109158 15 H 3.116923 3.080062 3.336867 3.802668 2.565549 16 H 3.861003 2.565566 2.373496 2.994227 3.080056 11 12 13 14 15 11 H 0.000000 12 H 1.848439 0.000000 13 H 3.044593 2.935148 0.000000 14 H 4.723020 4.651657 5.180796 0.000000 15 H 2.373477 2.994195 1.851077 3.840796 0.000000 16 H 3.336847 3.802661 3.840797 1.851077 2.186002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653430 3.0609396 2.0644050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0163940138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = 0.826186068478E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.36D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001512386 0.000011868 0.000299870 2 6 0.002331418 0.000440219 0.000530198 3 6 0.002331621 -0.000439229 0.000530213 4 6 0.001512277 -0.000011229 0.000299796 5 1 0.000177013 -0.000018331 0.000052225 6 1 0.000176974 0.000018405 0.000052201 7 6 -0.003837802 -0.000010568 -0.000827258 8 1 -0.000358698 -0.000001443 -0.000082848 9 1 -0.000248319 -0.000004626 -0.000027926 10 6 -0.003837916 0.000008945 -0.000827273 11 1 -0.000358715 0.000001296 -0.000082851 12 1 -0.000248339 0.000004516 -0.000027931 13 1 0.000345251 -0.000003573 0.000110864 14 1 0.000345260 0.000003715 0.000110868 15 1 0.000078818 -0.000071235 -0.000055065 16 1 0.000078772 0.000071271 -0.000055082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837916 RMS 0.001001654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005654906 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99018 # 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 1.265155 0.724341 -0.268011 2 6 0 0.605119 1.497553 0.600484 3 6 0 0.605749 -1.497318 0.600465 4 6 0 1.265466 -0.723818 -0.268015 5 1 0 1.846741 1.187093 -1.085454 6 1 0 1.847262 -1.186316 -1.085453 7 6 0 -1.780613 0.663870 -0.348011 8 1 0 -2.165054 1.257719 0.491979 9 1 0 -1.400090 1.256599 -1.190581 10 6 0 -1.780342 -0.664590 -0.348008 11 1 0 -2.164541 -1.258593 0.491984 12 1 0 -1.399576 -1.257168 -1.190575 13 1 0 0.614559 -2.592341 0.524979 14 1 0 0.613459 2.592580 0.525005 15 1 0 0.029043 -1.095986 1.444169 16 1 0 0.028598 1.095967 1.444194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337081 0.000000 3 C 2.474841 2.994871 0.000000 4 C 1.448160 2.474841 1.337081 0.000000 5 H 1.104805 2.116695 3.404181 2.158164 0.000000 6 H 2.158164 3.404181 2.116695 1.104805 2.373409 7 C 3.047419 2.699331 3.356347 3.348235 3.738353 8 H 3.553648 2.782652 3.908881 4.033925 4.311355 9 H 2.870186 2.699414 3.849064 3.446501 3.249276 10 C 3.348221 3.356326 2.699346 3.047434 4.138634 11 H 4.033911 3.908853 2.782672 3.553664 4.955812 12 H 3.446490 3.849049 2.699412 2.870196 4.064977 13 H 3.471670 4.090602 1.097657 2.131642 4.289043 14 H 2.131642 1.097657 4.090601 3.471670 2.467783 15 H 2.788032 2.787491 1.097950 2.144487 3.862055 16 H 2.144487 1.097950 2.787492 2.788032 3.116579 6 7 8 9 10 6 H 0.000000 7 C 4.138657 0.000000 8 H 4.955833 1.098196 0.000000 9 H 4.064994 1.098203 1.848291 0.000000 10 C 3.738387 1.328460 2.132805 2.132015 0.000000 11 H 4.311391 2.132805 2.516312 3.121154 1.098196 12 H 3.249312 2.132015 3.121154 2.513767 1.098203 13 H 2.467783 4.135441 4.748716 4.670792 3.195916 14 H 4.289044 3.195882 3.082706 2.963521 4.135407 15 H 3.116579 3.095780 3.355689 3.810378 2.582997 16 H 3.862055 2.583012 2.396870 3.001497 3.095774 11 12 13 14 15 11 H 0.000000 12 H 1.848291 0.000000 13 H 3.082754 2.963537 0.000000 14 H 4.748674 4.670769 5.184921 0.000000 15 H 2.396853 3.001467 1.851167 3.846027 0.000000 16 H 3.355669 3.810372 3.846027 1.851167 2.191953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602678 3.0063987 2.0380698 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7191626056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = 0.821139418765E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.86D-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 0.001525081 0.000003521 0.000302293 2 6 0.001902785 0.000291943 0.000345532 3 6 0.001902916 -0.000291138 0.000345538 4 6 0.001525003 -0.000002878 0.000302242 5 1 0.000178084 -0.000013312 0.000058218 6 1 0.000178057 0.000013386 0.000058201 7 6 -0.003389225 -0.000004989 -0.000638574 8 1 -0.000324727 -0.000001770 -0.000069997 9 1 -0.000222553 -0.000004407 -0.000017251 10 6 -0.003389319 0.000003559 -0.000638581 11 1 -0.000324742 0.000001638 -0.000069999 12 1 -0.000222570 0.000004308 -0.000017255 13 1 0.000266115 -0.000000712 0.000078176 14 1 0.000266123 0.000000822 0.000078180 15 1 0.000064503 -0.000050585 -0.000058355 16 1 0.000064470 0.000050615 -0.000058369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389319 RMS 0.000876067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005185103 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23952 # 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 1.274505 0.724442 -0.266068 2 6 0 0.615912 1.498925 0.602029 3 6 0 0.616542 -1.498686 0.602010 4 6 0 1.274815 -0.723915 -0.266073 5 1 0 1.859974 1.186418 -1.081277 6 1 0 1.860493 -1.185634 -1.081277 7 6 0 -1.800454 0.663733 -0.351459 8 1 0 -2.187321 1.257584 0.487407 9 1 0 -1.414954 1.256622 -1.191651 10 6 0 -1.800183 -0.664462 -0.351456 11 1 0 -2.186809 -1.258467 0.487411 12 1 0 -1.414441 -1.257197 -1.191646 13 1 0 0.631986 -2.593844 0.529508 14 1 0 0.630886 2.594090 0.529534 15 1 0 0.031937 -1.098223 1.440643 16 1 0 0.031490 1.098206 1.440667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336848 0.000000 3 C 2.475636 2.997611 0.000000 4 C 1.448357 2.475636 1.336848 0.000000 5 H 1.104881 2.116334 3.404315 2.157855 0.000000 6 H 2.157855 3.404315 2.116334 1.104881 2.372052 7 C 3.076743 2.728646 3.380389 3.374927 3.768894 8 H 3.582765 2.815937 3.933422 4.059613 4.341247 9 H 2.893632 2.720371 3.864702 3.466133 3.277539 10 C 3.374915 3.380369 2.728661 3.076758 4.165951 11 H 4.059600 3.933395 2.815958 3.582782 4.981435 12 H 3.466124 3.864688 2.720370 2.893644 4.087203 13 H 3.472289 4.093443 1.097664 2.131388 4.288702 14 H 2.131388 1.097664 4.093443 3.472290 2.467167 15 H 2.789076 2.790964 1.097925 2.144232 3.862821 16 H 2.144232 1.097925 2.790964 2.789076 3.116302 6 7 8 9 10 6 H 0.000000 7 C 4.165972 0.000000 8 H 4.981454 1.098189 0.000000 9 H 4.087218 1.098204 1.848185 0.000000 10 C 3.768927 1.328195 2.132563 2.131875 0.000000 11 H 4.341283 2.132563 2.516051 3.121007 1.098189 12 H 3.277575 2.131875 3.121007 2.513819 1.098204 13 H 2.467167 4.159889 4.773235 4.688117 3.227083 14 H 4.288702 3.227048 3.119346 2.989442 4.159856 15 H 3.116302 3.110269 3.373958 3.816774 2.599314 16 H 3.862821 2.599327 2.420172 3.007723 3.110263 11 12 13 14 15 11 H 0.000000 12 H 1.848185 0.000000 13 H 3.119393 2.989459 0.000000 14 H 4.773194 4.688096 5.187935 0.000000 15 H 2.420157 3.007695 1.851245 3.849940 0.000000 16 H 3.373938 3.816768 3.849941 1.851245 2.196430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576482 2.9526734 2.0119634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4285095285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000145 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) = 0.816696177969E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=8.29D-08 Max=4.89D-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 0.001515263 -0.000000243 0.000304071 2 6 0.001568391 0.000191674 0.000199923 3 6 0.001568474 -0.000191011 0.000199925 4 6 0.001515207 0.000000879 0.000304035 5 1 0.000178163 -0.000010163 0.000064365 6 1 0.000178144 0.000010237 0.000064352 7 6 -0.003024837 -0.000000974 -0.000490286 8 1 -0.000296210 -0.000002097 -0.000060186 9 1 -0.000199654 -0.000004286 -0.000007801 10 6 -0.003024916 -0.000000299 -0.000490289 11 1 -0.000296223 0.000001976 -0.000060187 12 1 -0.000199669 0.000004197 -0.000007803 13 1 0.000208584 0.000000461 0.000054310 14 1 0.000208591 -0.000000375 0.000054313 15 1 0.000050358 -0.000036590 -0.000064366 16 1 0.000050335 0.000036614 -0.000064375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024916 RMS 0.000778272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919527 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48888 # 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 1.284814 0.724523 -0.263885 2 6 0 0.625931 1.499935 0.602866 3 6 0 0.626562 -1.499692 0.602847 4 6 0 1.285124 -0.723992 -0.263890 5 1 0 1.874821 1.185905 -1.076234 6 1 0 1.875339 -1.185115 -1.076235 7 6 0 -1.820335 0.663613 -0.354410 8 1 0 -2.210213 1.257443 0.483072 9 1 0 -1.429846 1.256641 -1.192202 10 6 0 -1.820065 -0.664350 -0.354407 11 1 0 -2.209702 -1.258336 0.483076 12 1 0 -1.429335 -1.257223 -1.192197 13 1 0 0.647437 -2.594934 0.532927 14 1 0 0.646336 2.595187 0.532953 15 1 0 0.034096 -1.099879 1.436241 16 1 0 0.033648 1.099863 1.436265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.476217 2.999627 0.000000 4 C 1.448515 2.476217 1.336655 0.000000 5 H 1.104940 2.116062 3.404393 2.157627 0.000000 6 H 2.157627 3.404394 2.116062 1.104940 2.371020 7 C 3.107065 2.756815 3.403459 3.402575 3.801052 8 H 3.613469 2.849012 3.957706 4.086737 4.373106 9 H 2.917928 2.740015 3.879225 3.486507 3.307458 10 C 3.402563 3.403440 2.756831 3.107080 4.194838 11 H 4.086725 3.957679 2.849034 3.613487 5.008901 12 H 3.486500 3.879212 2.740016 2.917940 4.110933 13 H 3.472745 4.095523 1.097670 2.131194 4.288428 14 H 2.131194 1.097670 4.095523 3.472745 2.466726 15 H 2.789832 2.793531 1.097912 2.144016 3.863367 16 H 2.144016 1.097912 2.793531 2.789832 3.116083 6 7 8 9 10 6 H 0.000000 7 C 4.194858 0.000000 8 H 5.008919 1.098187 0.000000 9 H 4.110945 1.098207 1.848111 0.000000 10 C 3.801084 1.327963 2.132341 2.131755 0.000000 11 H 4.373142 2.132341 2.515779 3.120872 1.098187 12 H 3.307494 2.131755 3.120872 2.513864 1.098207 13 H 2.466726 4.182749 4.796818 4.703808 3.256237 14 H 4.288428 3.256203 3.154666 3.013038 4.182717 15 H 3.116083 3.123339 3.391522 3.821652 2.614195 16 H 3.863367 2.614207 2.443014 3.012512 3.123332 11 12 13 14 15 11 H 0.000000 12 H 1.848111 0.000000 13 H 3.154714 3.013055 0.000000 14 H 4.796778 4.703787 5.190121 0.000000 15 H 2.443002 3.012485 1.851311 3.852827 0.000000 16 H 3.391502 3.821646 3.852827 1.851311 2.199741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571620 2.9001430 1.9861862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1454531766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812719022805E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-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 0.001488988 -0.000000564 0.000306281 2 6 0.001309519 0.000126060 0.000085207 3 6 0.001309568 -0.000125508 0.000085204 4 6 0.001488951 0.000001189 0.000306260 5 1 0.000176825 -0.000008496 0.000070500 6 1 0.000176812 0.000008569 0.000070491 7 6 -0.002728099 0.000002043 -0.000374549 8 1 -0.000272651 -0.000002487 -0.000053055 9 1 -0.000179384 -0.000004327 0.000000611 10 6 -0.002728167 -0.000003189 -0.000374548 11 1 -0.000272663 0.000002377 -0.000053055 12 1 -0.000179397 0.000004247 0.000000609 13 1 0.000167070 0.000000972 0.000036762 14 1 0.000167075 -0.000000903 0.000036763 15 1 0.000037785 -0.000027818 -0.000071737 16 1 0.000037768 0.000027836 -0.000071744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728167 RMS 0.000701608 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 = 0.005072006 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73825 # 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 1.295921 0.724590 -0.261473 2 6 0 0.635216 1.500688 0.603026 3 6 0 0.635847 -1.500441 0.603007 4 6 0 1.296231 -0.724054 -0.261478 5 1 0 1.891149 1.185510 -1.070335 6 1 0 1.891665 -1.184713 -1.070337 7 6 0 -1.840163 0.663508 -0.356885 8 1 0 -2.233639 1.257303 0.478938 9 1 0 -1.444560 1.256658 -1.192196 10 6 0 -1.839894 -0.664253 -0.356883 11 1 0 -2.233128 -1.258205 0.478943 12 1 0 -1.444049 -1.257246 -1.192191 13 1 0 0.661240 -2.595735 0.535350 14 1 0 0.660139 2.595994 0.535377 15 1 0 0.035393 -1.101120 1.430898 16 1 0 0.034943 1.101105 1.430922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336495 0.000000 3 C 2.476648 3.001129 0.000000 4 C 1.448644 2.476648 1.336495 0.000000 5 H 1.104989 2.115855 3.404437 2.157455 0.000000 6 H 2.157455 3.404437 2.115855 1.104989 2.370223 7 C 3.138130 2.783847 3.425594 3.430947 3.834604 8 H 3.645516 2.881833 3.981770 4.115091 4.406731 9 H 2.942716 2.758232 3.892614 3.507334 3.338692 10 C 3.430936 3.425575 2.783863 3.138145 4.225082 11 H 4.115080 3.981745 2.881856 3.645534 5.038022 12 H 3.507328 3.892602 2.758233 2.942729 4.135874 13 H 3.473084 4.097065 1.097676 2.131042 4.288207 14 H 2.131042 1.097676 4.097065 3.473084 2.466407 15 H 2.790389 2.795455 1.097910 2.143835 3.863764 16 H 2.143835 1.097910 2.795455 2.790389 3.115912 6 7 8 9 10 6 H 0.000000 7 C 4.225101 0.000000 8 H 5.038038 1.098188 0.000000 9 H 4.135885 1.098213 1.848063 0.000000 10 C 3.834635 1.327761 2.132138 2.131651 0.000000 11 H 4.406767 2.132138 2.515508 3.120750 1.098188 12 H 3.338728 2.131651 3.120750 2.513904 1.098213 13 H 2.466407 4.204256 4.819690 4.718023 3.283652 14 H 4.288207 3.283618 3.188923 3.034483 4.204224 15 H 3.115912 3.134930 3.408356 3.824918 2.627491 16 H 3.863764 2.627503 2.465185 3.015605 3.134924 11 12 13 14 15 11 H 0.000000 12 H 1.848063 0.000000 13 H 3.188971 3.034500 0.000000 14 H 4.819650 4.718004 5.191730 0.000000 15 H 2.465173 3.015579 1.851368 3.854986 0.000000 16 H 3.408336 3.824913 3.854987 1.851368 2.202225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584695 2.8490690 1.9608091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8704910646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.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) = 0.809105834529E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001452043 0.000001457 0.000308972 2 6 0.001108935 0.000083555 -0.000005410 3 6 0.001108965 -0.000083088 -0.000005413 4 6 0.001452018 -0.000000849 0.000308958 5 1 0.000174016 -0.000007879 0.000076428 6 1 0.000174006 0.000007950 0.000076423 7 6 -0.002484528 0.000004485 -0.000284234 8 1 -0.000253324 -0.000002989 -0.000048220 9 1 -0.000161436 -0.000004566 0.000008241 10 6 -0.002484586 -0.000005526 -0.000284232 11 1 -0.000253334 0.000002887 -0.000048220 12 1 -0.000161448 0.000004494 0.000008239 13 1 0.000136894 0.000001214 0.000023668 14 1 0.000136898 -0.000001157 0.000023669 15 1 0.000027447 -0.000022685 -0.000079432 16 1 0.000027434 0.000022698 -0.000079436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484586 RMS 0.000640643 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 = 0.005721852 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98764 # 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 1.307675 0.724645 -0.258848 2 6 0 0.643827 1.501270 0.602555 3 6 0 0.644458 -1.501019 0.602536 4 6 0 1.307985 -0.724104 -0.258853 5 1 0 1.908782 1.185194 -1.063619 6 1 0 1.909298 -1.184391 -1.063621 7 6 0 -1.859873 0.663415 -0.358918 8 1 0 -2.257549 1.257167 0.474951 9 1 0 -1.458917 1.256672 -1.191608 10 6 0 -1.859605 -0.664168 -0.358916 11 1 0 -2.257040 -1.258079 0.474956 12 1 0 -1.458407 -1.257267 -1.191602 13 1 0 0.673690 -2.596345 0.536889 14 1 0 0.672589 2.596609 0.536915 15 1 0 0.035792 -1.102090 1.424605 16 1 0 0.035342 1.102075 1.424630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476979 3.002289 0.000000 4 C 1.448750 2.476979 1.336359 0.000000 5 H 1.105030 2.115692 3.404458 2.157320 0.000000 6 H 2.157320 3.404458 2.115692 1.105030 2.369585 7 C 3.169720 2.809795 3.446860 3.459848 3.869318 8 H 3.678704 2.914422 4.005686 4.144507 4.441925 9 H 2.967680 2.774956 3.904869 3.528350 3.370888 10 C 3.459838 3.446842 2.809811 3.169736 4.256464 11 H 4.144497 4.005661 2.914445 3.678724 5.068616 12 H 3.528345 3.904858 2.774958 2.967694 4.161725 13 H 3.473343 4.098250 1.097681 2.130920 4.288021 14 H 2.130920 1.097681 4.098250 3.473343 2.466166 15 H 2.790818 2.796955 1.097915 2.143684 3.864068 16 H 2.143684 1.097915 2.796955 2.790818 3.115777 6 7 8 9 10 6 H 0.000000 7 C 4.256482 0.000000 8 H 5.068631 1.098192 0.000000 9 H 4.161735 1.098222 1.848034 0.000000 10 C 3.869349 1.327583 2.131953 2.131562 0.000000 11 H 4.441961 2.131953 2.515246 3.120642 1.098192 12 H 3.370924 2.131562 3.120642 2.513940 1.098222 13 H 2.466166 4.224624 4.842061 4.730904 3.309585 14 H 4.288021 3.309551 3.222368 3.053939 4.224593 15 H 3.115777 3.145078 3.424522 3.826550 2.639176 16 H 3.864068 2.639187 2.486623 3.016854 3.145071 11 12 13 14 15 11 H 0.000000 12 H 1.848034 0.000000 13 H 3.222417 3.053956 0.000000 14 H 4.842023 4.730886 5.192955 0.000000 15 H 2.486613 3.016829 1.851419 3.856667 0.000000 16 H 3.424503 3.826546 3.856667 1.851419 2.204165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612699 2.7995984 1.9358788 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6037544261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000315 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805782051703E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-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=8.20D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001408935 0.000004909 0.000311715 2 6 0.000952204 0.000055445 -0.000077346 3 6 0.000952221 -0.000055044 -0.000077351 4 6 0.001408919 -0.000004321 0.000311707 5 1 0.000169935 -0.000007929 0.000081988 6 1 0.000169928 0.000007999 0.000081984 7 6 -0.002282085 0.000006662 -0.000213304 8 1 -0.000237450 -0.000003643 -0.000045343 9 1 -0.000145476 -0.000005025 0.000015371 10 6 -0.002282135 -0.000007617 -0.000213301 11 1 -0.000237459 0.000003548 -0.000045344 12 1 -0.000145487 0.000004960 0.000015370 13 1 0.000114552 0.000001347 0.000013751 14 1 0.000114555 -0.000001300 0.000013752 15 1 0.000019426 -0.000019861 -0.000086823 16 1 0.000019416 0.000019871 -0.000086825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282135 RMS 0.000591211 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 = 0.006727672 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23705 # 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 1.319946 0.724691 -0.256027 2 6 0 0.651830 1.501741 0.601505 3 6 0 0.652461 -1.501487 0.601486 4 6 0 1.320255 -0.724146 -0.256032 5 1 0 1.927538 1.184932 -1.056140 6 1 0 1.928054 -1.184120 -1.056141 7 6 0 -1.879423 0.663333 -0.360547 8 1 0 -2.281933 1.257038 0.471041 9 1 0 -1.472766 1.256685 -1.190414 10 6 0 -1.879155 -0.664095 -0.360544 11 1 0 -2.281425 -1.257960 0.471046 12 1 0 -1.472257 -1.257285 -1.190409 13 1 0 0.685027 -2.596831 0.537645 14 1 0 0.683927 2.597099 0.537672 15 1 0 0.035319 -1.102891 1.417388 16 1 0 0.034869 1.102876 1.417412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477243 3.003229 0.000000 4 C 1.448837 2.477243 1.336243 0.000000 5 H 1.105066 2.115558 3.404466 2.157207 0.000000 6 H 2.157207 3.404466 2.115558 1.105066 2.369052 7 C 3.201664 2.834734 3.467332 3.489120 3.904980 8 H 3.712890 2.946840 4.029535 4.174864 4.478519 9 H 2.992546 2.790149 3.915993 3.549327 3.403710 10 C 3.489111 3.467314 2.834750 3.201680 4.288783 11 H 4.174855 4.029510 2.946864 3.712910 5.100528 12 H 3.549323 3.915983 2.790152 2.992561 4.188205 13 H 3.473549 4.099204 1.097685 2.130818 4.287856 14 H 2.130818 1.097685 4.099204 3.473549 2.465972 15 H 2.791172 2.798189 1.097925 2.143559 3.864320 16 H 2.143559 1.097925 2.798189 2.791172 3.115669 6 7 8 9 10 6 H 0.000000 7 C 4.288801 0.000000 8 H 5.100543 1.098199 0.000000 9 H 4.188213 1.098233 1.848022 0.000000 10 C 3.905012 1.327427 2.131787 2.131485 0.000000 11 H 4.478556 2.131787 2.514998 3.120547 1.098199 12 H 3.403747 2.131485 3.120547 2.513970 1.098233 13 H 2.465972 4.244033 4.864113 4.742556 3.334253 14 H 4.287856 3.334219 3.255231 3.071533 4.244003 15 H 3.115669 3.153861 3.440131 3.826558 2.649301 16 H 3.864320 2.649311 2.507380 3.016186 3.153855 11 12 13 14 15 11 H 0.000000 12 H 1.848022 0.000000 13 H 3.255280 3.071551 0.000000 14 H 4.864076 4.742538 5.193930 0.000000 15 H 2.507372 3.016161 1.851465 3.858046 0.000000 16 H 3.440112 3.826554 3.858047 1.851465 2.205767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653269 2.7517906 1.9114254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3451755269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802693535369E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362736 0.000009131 0.000314086 2 6 0.000828013 0.000035874 -0.000134895 3 6 0.000828020 -0.000035526 -0.000134901 4 6 0.001362729 -0.000008563 0.000314085 5 1 0.000164873 -0.000008361 0.000087081 6 1 0.000164868 0.000008429 0.000087080 7 6 -0.002111177 0.000008818 -0.000156921 8 1 -0.000224308 -0.000004493 -0.000044167 9 1 -0.000131180 -0.000005726 0.000022293 10 6 -0.002111220 -0.000009700 -0.000156918 11 1 -0.000224317 0.000004403 -0.000044168 12 1 -0.000131189 0.000005668 0.000022292 13 1 0.000097593 0.000001454 0.000006142 14 1 0.000097595 -0.000001413 0.000006142 15 1 0.000013486 -0.000018387 -0.000093615 16 1 0.000013478 0.000018394 -0.000093615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111220 RMS 0.000550244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008055708 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48647 # 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 1.332626 0.724730 -0.253026 2 6 0 0.659289 1.502141 0.599925 3 6 0 0.659920 -1.501883 0.599906 4 6 0 1.332936 -0.724179 -0.253031 5 1 0 1.947249 1.184704 -1.047950 6 1 0 1.947764 -1.183884 -1.047951 7 6 0 -1.898785 0.663260 -0.361806 8 1 0 -2.306808 1.256918 0.467136 9 1 0 -1.485972 1.256694 -1.188588 10 6 0 -1.898517 -0.664030 -0.361804 11 1 0 -2.306300 -1.257850 0.467141 12 1 0 -1.485464 -1.257300 -1.188583 13 1 0 0.695439 -2.597234 0.537712 14 1 0 0.694339 2.597507 0.537738 15 1 0 0.034029 -1.103587 1.409285 16 1 0 0.033579 1.103571 1.409310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477465 3.004024 0.000000 4 C 1.448909 2.477465 1.336142 0.000000 5 H 1.105098 2.115444 3.404467 2.157107 0.000000 6 H 2.157107 3.404467 2.115444 1.105098 2.368588 7 C 3.233826 2.858740 3.487078 3.518642 3.941406 8 H 3.747977 2.979177 4.053404 4.206081 4.516381 9 H 3.017078 2.803778 3.925979 3.570065 3.436855 10 C 3.518633 3.487060 2.858756 3.233843 4.321867 11 H 4.206073 4.053381 2.979201 3.747998 5.133639 12 H 3.570063 3.925970 2.803781 3.017094 4.215055 13 H 3.473718 4.100006 1.097690 2.130730 4.287704 14 H 2.130730 1.097690 4.100006 3.473718 2.465807 15 H 2.791483 2.799255 1.097941 2.143456 3.864542 16 H 2.143456 1.097941 2.799255 2.791483 3.115580 6 7 8 9 10 6 H 0.000000 7 C 4.321884 0.000000 8 H 5.133652 1.098207 0.000000 9 H 4.215062 1.098247 1.848024 0.000000 10 C 3.941438 1.327290 2.131639 2.131418 0.000000 11 H 4.516419 2.131639 2.514768 3.120465 1.098207 12 H 3.436892 2.131418 3.120465 2.513994 1.098247 13 H 2.465807 4.262623 4.885996 4.753044 3.357829 14 H 4.287704 3.357795 3.287711 3.087352 4.262593 15 H 3.115580 3.161374 3.455307 3.824954 2.657951 16 H 3.864542 2.657961 2.527571 3.013562 3.161368 11 12 13 14 15 11 H 0.000000 12 H 1.848024 0.000000 13 H 3.287760 3.087370 0.000000 14 H 4.885959 4.753027 5.194741 0.000000 15 H 2.527563 3.013537 1.851509 3.859235 0.000000 16 H 3.455289 3.824951 3.859235 1.851509 2.207157 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704700 2.7056484 1.8874678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0946119482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799800797520E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315347 0.000013701 0.000315844 2 6 0.000727876 0.000021237 -0.000181444 3 6 0.000727876 -0.000020930 -0.000181450 4 6 0.001315346 -0.000013154 0.000315845 5 1 0.000159109 -0.000008994 0.000091681 6 1 0.000159104 0.000009060 0.000091681 7 6 -0.001964390 0.000011157 -0.000111351 8 1 -0.000213283 -0.000005589 -0.000044534 9 1 -0.000118261 -0.000006707 0.000029302 10 6 -0.001964427 -0.000011977 -0.000111348 11 1 -0.000213291 0.000005504 -0.000044535 12 1 -0.000118270 0.000006654 0.000029301 13 1 0.000084359 0.000001577 0.000000229 14 1 0.000084362 -0.000001542 0.000000229 15 1 0.000009276 -0.000017658 -0.000099726 16 1 0.000009268 0.000017663 -0.000099725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964427 RMS 0.000515523 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 = 0.009672601 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73589 # 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 1.345631 0.724763 -0.249861 2 6 0 0.666259 1.502490 0.597861 3 6 0 0.666891 -1.502230 0.597842 4 6 0 1.345941 -0.724207 -0.249866 5 1 0 1.967765 1.184501 -1.039099 6 1 0 1.968280 -1.183673 -1.039101 7 6 0 -1.917943 0.663195 -0.362728 8 1 0 -2.332211 1.256808 0.463156 9 1 0 -1.498413 1.256699 -1.186093 10 6 0 -1.917675 -0.663973 -0.362726 11 1 0 -2.331704 -1.257749 0.463161 12 1 0 -1.497906 -1.257311 -1.186088 13 1 0 0.705065 -2.597581 0.537168 14 1 0 0.703965 2.597858 0.537194 15 1 0 0.031990 -1.104213 1.400337 16 1 0 0.031539 1.104196 1.400361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336054 0.000000 3 C 2.477658 3.004721 0.000000 4 C 1.448970 2.477658 1.336054 0.000000 5 H 1.105127 2.115343 3.404464 2.157016 0.000000 6 H 2.157016 3.404464 2.115343 1.105127 2.368173 7 C 3.266106 2.881883 3.506155 3.548318 3.978438 8 H 3.783912 3.011533 4.077382 4.238115 4.555414 9 H 3.041065 2.815797 3.934800 3.590384 3.470045 10 C 3.548309 3.506139 2.881900 3.266122 4.355569 11 H 4.238108 4.077359 3.011558 3.783933 5.167863 12 H 3.590382 3.934792 2.815801 3.041081 4.242043 13 H 3.473861 4.100704 1.097694 2.130651 4.287560 14 H 2.130651 1.097694 4.100704 3.473861 2.465658 15 H 2.791767 2.800208 1.097960 2.143372 3.864749 16 H 2.143372 1.097960 2.800208 2.791767 3.115508 6 7 8 9 10 6 H 0.000000 7 C 4.355586 0.000000 8 H 5.167876 1.098216 0.000000 9 H 4.242050 1.098263 1.848037 0.000000 10 C 3.978470 1.327168 2.131506 2.131360 0.000000 11 H 4.555452 2.131506 2.514557 3.120395 1.098216 12 H 3.470083 2.131360 3.120395 2.514011 1.098263 13 H 2.465658 4.280496 4.907834 4.762397 3.380446 14 H 4.287560 3.380412 3.319980 3.101435 4.280467 15 H 3.115508 3.167707 3.470183 3.821735 2.665219 16 H 3.864749 2.665229 2.547343 3.008946 3.167702 11 12 13 14 15 11 H 0.000000 12 H 1.848037 0.000000 13 H 3.320030 3.101454 0.000000 14 H 4.907798 4.762381 5.195439 0.000000 15 H 2.547336 3.008922 1.851551 3.860297 0.000000 16 H 3.470166 3.821732 3.860297 1.851551 2.208409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0765837 2.6611439 1.8640183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8519228569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797074664600E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267862 0.000018372 0.000316932 2 6 0.000645578 0.000009466 -0.000219663 3 6 0.000645572 -0.000009193 -0.000219670 4 6 0.001267865 -0.000017846 0.000316935 5 1 0.000152862 -0.000009720 0.000095813 6 1 0.000152857 0.000009783 0.000095815 7 6 -0.001836106 0.000013873 -0.000073778 8 1 -0.000203863 -0.000007000 -0.000046386 9 1 -0.000106497 -0.000008023 0.000036701 10 6 -0.001836136 -0.000014639 -0.000073775 11 1 -0.000203871 0.000006918 -0.000046387 12 1 -0.000106506 0.000007975 0.000036700 13 1 0.000073745 0.000001733 -0.000004431 14 1 0.000073748 -0.000001702 -0.000004431 15 1 0.000006448 -0.000017328 -0.000105189 16 1 0.000006441 0.000017332 -0.000105187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836136 RMS 0.000485471 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 = 0.011572395 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98533 # 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 1.358893 0.724792 -0.246546 2 6 0 0.672787 1.502804 0.595348 3 6 0 0.673419 -1.502540 0.595328 4 6 0 1.359202 -0.724230 -0.246551 5 1 0 1.988961 1.184316 -1.029629 6 1 0 1.989475 -1.183480 -1.029630 7 6 0 -1.936882 0.663138 -0.363337 8 1 0 -2.358202 1.256707 0.459019 9 1 0 -1.509964 1.256701 -1.182877 10 6 0 -1.936614 -0.663923 -0.363334 11 1 0 -2.357695 -1.257659 0.459024 12 1 0 -1.509457 -1.257319 -1.182872 13 1 0 0.714011 -2.597886 0.536078 14 1 0 0.712911 2.598167 0.536105 15 1 0 0.029265 -1.104788 1.390579 16 1 0 0.028814 1.104770 1.390603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477829 3.005344 0.000000 4 C 1.449021 2.477829 1.335975 0.000000 5 H 1.105154 2.115253 3.404458 2.156931 0.000000 6 H 2.156931 3.404458 2.115253 1.105154 2.367796 7 C 3.298420 2.904219 3.524609 3.578072 4.015944 8 H 3.820674 3.044017 4.101554 4.270952 4.595555 9 H 3.064308 2.826137 3.942409 3.610112 3.503027 10 C 3.578064 3.524593 2.904236 3.298437 4.389770 11 H 4.270945 4.101532 3.044043 3.820695 5.203148 12 H 3.610111 3.942402 2.826142 3.064325 4.268957 13 H 3.473984 4.101325 1.097698 2.130580 4.287422 14 H 2.130580 1.097698 4.101325 3.473984 2.465522 15 H 2.792033 2.801080 1.097982 2.143304 3.864946 16 H 2.143304 1.097982 2.801080 2.792033 3.115450 6 7 8 9 10 6 H 0.000000 7 C 4.389786 0.000000 8 H 5.203160 1.098228 0.000000 9 H 4.268963 1.098282 1.848061 0.000000 10 C 4.015977 1.327061 2.131390 2.131310 0.000000 11 H 4.595594 2.131390 2.514366 3.120336 1.098228 12 H 3.503065 2.131310 3.120336 2.514020 1.098282 13 H 2.465522 4.297727 4.929738 4.770610 3.402201 14 H 4.287423 3.402167 3.352192 3.113776 4.297699 15 H 3.115450 3.172934 3.484890 3.816875 2.671190 16 H 3.864946 2.671199 2.566861 3.002286 3.172930 11 12 13 14 15 11 H 0.000000 12 H 1.848061 0.000000 13 H 3.352242 3.113796 0.000000 14 H 4.929702 4.770595 5.196054 0.000000 15 H 2.566855 3.002262 1.851592 3.861266 0.000000 16 H 3.484873 3.816873 3.861266 1.851591 2.209558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0835948 2.6182370 1.8410852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6170131615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794493132548E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-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 0.001220870 0.000023023 0.000317413 2 6 0.000576635 -0.000000577 -0.000251632 3 6 0.000576624 0.000000822 -0.000251638 4 6 0.001220877 -0.000022517 0.000317419 5 1 0.000146292 -0.000010482 0.000099537 6 1 0.000146286 0.000010543 0.000099539 7 6 -0.001722133 0.000017172 -0.000042107 8 1 -0.000195620 -0.000008812 -0.000049767 9 1 -0.000095736 -0.000009756 0.000044815 10 6 -0.001722157 -0.000017890 -0.000042104 11 1 -0.000195628 0.000008733 -0.000049768 12 1 -0.000095744 0.000009713 0.000044814 13 1 0.000065013 0.000001921 -0.000008171 14 1 0.000065015 -0.000001894 -0.000008171 15 1 0.000004707 -0.000017214 -0.000110090 16 1 0.000004699 0.000017216 -0.000110087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722157 RMS 0.000458972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013789749 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23477 # 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 1.372355 0.724816 -0.243092 2 6 0 0.678908 1.503087 0.592412 3 6 0 0.679540 -1.502821 0.592393 4 6 0 1.372664 -0.724249 -0.243098 5 1 0 2.010728 1.184148 -1.019570 6 1 0 2.011242 -1.183302 -1.019571 7 6 0 -1.955589 0.663086 -0.363650 8 1 0 -2.384852 1.256617 0.454634 9 1 0 -1.520494 1.256700 -1.178872 10 6 0 -1.955322 -0.663880 -0.363647 11 1 0 -2.384346 -1.257579 0.454639 12 1 0 -1.519988 -1.257322 -1.178867 13 1 0 0.722355 -2.598159 0.534494 14 1 0 0.721255 2.598443 0.534520 15 1 0 0.025912 -1.105322 1.380038 16 1 0 0.025461 1.105303 1.380063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 2.477983 3.005908 0.000000 4 C 1.449065 2.477983 1.335905 0.000000 5 H 1.105180 2.115172 3.404451 2.156852 0.000000 6 H 2.156852 3.404451 2.115172 1.105180 2.367450 7 C 3.330699 2.925787 3.542467 3.607839 4.053814 8 H 3.858268 3.076744 4.126011 4.304600 4.636771 9 H 3.086610 2.834700 3.948732 3.629076 3.535558 10 C 3.607831 3.542452 2.925805 3.330716 4.424364 11 H 4.304593 4.125989 3.076771 3.858291 5.239466 12 H 3.629076 3.948725 2.834706 3.086627 4.295591 13 H 3.474090 4.101885 1.097702 2.130514 4.287291 14 H 2.130514 1.097702 4.101885 3.474090 2.465394 15 H 2.792286 2.801884 1.098007 2.143251 3.865136 16 H 2.143251 1.098006 2.801884 2.792286 3.115403 6 7 8 9 10 6 H 0.000000 7 C 4.424379 0.000000 8 H 5.239477 1.098241 0.000000 9 H 4.295596 1.098304 1.848095 0.000000 10 C 4.053846 1.326966 2.131287 2.131266 0.000000 11 H 4.636810 2.131287 2.514196 3.120288 1.098241 12 H 3.535597 2.131266 3.120288 2.514021 1.098304 13 H 2.465394 4.314367 4.951808 4.777648 3.423163 14 H 4.287291 3.423128 3.384491 3.124328 4.314339 15 H 3.115403 3.177115 3.499558 3.810320 2.675929 16 H 3.865136 2.675939 2.586295 2.993501 3.177111 11 12 13 14 15 11 H 0.000000 12 H 1.848095 0.000000 13 H 3.384541 3.124348 0.000000 14 H 4.951772 4.777634 5.196602 0.000000 15 H 2.586289 2.993477 1.851631 3.862159 0.000000 16 H 3.499542 3.810319 3.862159 1.851631 2.210625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914604 2.5768877 1.8186757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3898592523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792039118018E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-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 0.001174685 0.000027603 0.000317409 2 6 0.000517820 -0.000009506 -0.000278955 3 6 0.000517804 0.000009727 -0.000278962 4 6 0.001174694 -0.000027118 0.000317417 5 1 0.000139507 -0.000011258 0.000102919 6 1 0.000139502 0.000011315 0.000102922 7 6 -0.001619373 0.000021290 -0.000014790 8 1 -0.000188182 -0.000011143 -0.000054825 9 1 -0.000085912 -0.000012020 0.000054001 10 6 -0.001619390 -0.000021966 -0.000014789 11 1 -0.000188190 0.000011067 -0.000054826 12 1 -0.000085920 0.000011981 0.000054000 13 1 0.000057661 0.000002136 -0.000011237 14 1 0.000057663 -0.000002111 -0.000011237 15 1 0.000003819 -0.000017222 -0.000114525 16 1 0.000003812 0.000017224 -0.000114522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619390 RMS 0.000435247 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 = 0.016407114 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48420 # 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 1.385969 0.724838 -0.239510 2 6 0 0.684649 1.503345 0.589075 3 6 0 0.685281 -1.503077 0.589055 4 6 0 1.386278 -0.724264 -0.239515 5 1 0 2.032975 1.183993 -1.008947 6 1 0 2.033490 -1.183138 -1.008948 7 6 0 -1.974049 0.663040 -0.363679 8 1 0 -2.412247 1.256536 0.449901 9 1 0 -1.529862 1.256694 -1.173990 10 6 0 -1.973783 -0.663842 -0.363676 11 1 0 -2.411742 -1.257510 0.449906 12 1 0 -1.529356 -1.257320 -1.173985 13 1 0 0.730151 -2.598403 0.532451 14 1 0 0.729051 2.598691 0.532478 15 1 0 0.021982 -1.105818 1.368734 16 1 0 0.021530 1.105798 1.368759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478121 3.006421 0.000000 4 C 1.449102 2.478121 1.335842 0.000000 5 H 1.105204 2.115099 3.404443 2.156778 0.000000 6 H 2.156778 3.404443 2.115099 1.105204 2.367131 7 C 3.362880 2.946613 3.559747 3.637559 4.091945 8 H 3.896721 3.109832 4.150844 4.339085 4.679050 9 H 3.107763 2.841354 3.953671 3.647096 3.567398 10 C 3.637551 3.559732 2.946631 3.362897 4.459258 11 H 4.339079 4.150823 3.109858 3.896744 5.276808 12 H 3.647097 3.953665 2.841359 3.107782 4.321742 13 H 3.474183 4.102391 1.097706 2.130453 4.287164 14 H 2.130453 1.097706 4.102391 3.474183 2.465275 15 H 2.792528 2.802629 1.098034 2.143211 3.865320 16 H 2.143211 1.098034 2.802629 2.792528 3.115367 6 7 8 9 10 6 H 0.000000 7 C 4.459273 0.000000 8 H 5.276820 1.098256 0.000000 9 H 4.321746 1.098331 1.848141 0.000000 10 C 4.091977 1.326882 2.131199 2.131228 0.000000 11 H 4.679089 2.131199 2.514046 3.120252 1.098256 12 H 3.567438 2.131228 3.120252 2.514014 1.098331 13 H 2.465275 4.330446 4.974137 4.783447 3.443375 14 H 4.287165 3.443340 3.417010 3.132998 4.330418 15 H 3.115367 3.180292 3.514320 3.801990 2.679490 16 H 3.865320 2.679499 2.605820 2.982476 3.180288 11 12 13 14 15 11 H 0.000000 12 H 1.848141 0.000000 13 H 3.417060 3.133018 0.000000 14 H 4.974102 4.783434 5.197094 0.000000 15 H 2.605814 2.982452 1.851670 3.862986 0.000000 16 H 3.514304 3.801990 3.862986 1.851670 2.211616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1001599 2.5370621 1.7967973 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1705240355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789698852313E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129467 0.000032100 0.000317045 2 6 0.000466829 -0.000017661 -0.000302846 3 6 0.000466810 0.000017861 -0.000302853 4 6 0.001129478 -0.000031634 0.000317053 5 1 0.000132587 -0.000012035 0.000106021 6 1 0.000132580 0.000012089 0.000106024 7 6 -0.001525567 0.000026522 0.000009305 8 1 -0.000181187 -0.000014145 -0.000061807 9 1 -0.000077056 -0.000014968 0.000064668 10 6 -0.001525579 -0.000027159 0.000009306 11 1 -0.000181196 0.000014072 -0.000061808 12 1 -0.000077065 0.000014933 0.000064667 13 1 0.000051347 0.000002367 -0.000013813 14 1 0.000051350 -0.000002345 -0.000013814 15 1 0.000003605 -0.000017303 -0.000118576 16 1 0.000003598 0.000017306 -0.000118573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525579 RMS 0.000413760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019562314 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73364 # 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 1.399692 0.724857 -0.235806 2 6 0 0.690029 1.503579 0.585348 3 6 0 0.690661 -1.503309 0.585329 4 6 0 1.400001 -0.724278 -0.235811 5 1 0 2.055621 1.183850 -0.997782 6 1 0 2.056135 -1.182986 -0.997782 7 6 0 -1.992244 0.663000 -0.363430 8 1 0 -2.440484 1.256466 0.444706 9 1 0 -1.537912 1.256683 -1.168119 10 6 0 -1.991977 -0.663809 -0.363428 11 1 0 -2.439980 -1.257451 0.444711 12 1 0 -1.537407 -1.257313 -1.168114 13 1 0 0.737441 -2.598623 0.529977 14 1 0 0.736341 2.598914 0.530003 15 1 0 0.017516 -1.106280 1.356683 16 1 0 0.017064 1.106258 1.356709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335786 0.000000 3 C 2.478247 3.006889 0.000000 4 C 1.449135 2.478247 1.335786 0.000000 5 H 1.105226 2.115033 3.404435 2.156708 0.000000 6 H 2.156708 3.404435 2.115033 1.105226 2.366837 7 C 3.394899 2.966706 3.576452 3.667172 4.130241 8 H 3.936071 3.143399 4.176146 4.374445 4.722393 9 H 3.127549 2.845932 3.957104 3.663978 3.598304 10 C 3.667165 3.576438 2.966723 3.394917 4.494363 11 H 4.374440 4.176126 3.143426 3.936094 5.315182 12 H 3.663979 3.957099 2.845938 3.127568 4.347199 13 H 3.474265 4.102850 1.097709 2.130396 4.287045 14 H 2.130396 1.097709 4.102850 3.474265 2.465163 15 H 2.792757 2.803319 1.098064 2.143182 3.865498 16 H 2.143182 1.098064 2.803319 2.792757 3.115342 6 7 8 9 10 6 H 0.000000 7 C 4.494378 0.000000 8 H 5.315193 1.098274 0.000000 9 H 4.347203 1.098363 1.848200 0.000000 10 C 4.130274 1.326808 2.131124 2.131195 0.000000 11 H 4.722433 2.131124 2.513917 3.120227 1.098274 12 H 3.598344 2.131195 3.120228 2.513997 1.098363 13 H 2.465163 4.345979 4.996818 4.787917 3.462861 14 H 4.287045 3.462826 3.449878 3.139654 4.345952 15 H 3.115342 3.182495 3.529310 3.791777 2.681907 16 H 3.865498 2.681917 2.625615 2.969063 3.182492 11 12 13 14 15 11 H 0.000000 12 H 1.848200 0.000000 13 H 3.449929 3.139675 0.000000 14 H 4.996783 4.787904 5.197537 0.000000 15 H 2.625610 2.969040 1.851708 3.863751 0.000000 16 H 3.529295 3.791778 3.863751 1.851708 2.212538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096885 2.4987357 1.7754600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9591635446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787460730032E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001085305 0.000036511 0.000316425 2 6 0.000422037 -0.000025228 -0.000324197 3 6 0.000422014 0.000025411 -0.000324203 4 6 0.001085317 -0.000036065 0.000316434 5 1 0.000125584 -0.000012807 0.000108884 6 1 0.000125577 0.000012859 0.000108888 7 6 -0.001439096 0.000033217 0.000030995 8 1 -0.000174261 -0.000018013 -0.000071063 9 1 -0.000069313 -0.000018795 0.000077280 10 6 -0.001439099 -0.000033818 0.000030996 11 1 -0.000174271 0.000017942 -0.000071064 12 1 -0.000069323 0.000018764 0.000077279 13 1 0.000045835 0.000002606 -0.000016034 14 1 0.000045838 -0.000002586 -0.000016035 15 1 0.000003932 -0.000017431 -0.000122294 16 1 0.000003924 0.000017433 -0.000122290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439099 RMS 0.000394154 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 = 0.023456357 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98308 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413481 0.724874 -0.231990 2 6 0 0.695062 1.503793 0.581242 3 6 0 0.695693 -1.503520 0.581223 4 6 0 1.413791 -0.724289 -0.231995 5 1 0 2.078584 1.183720 -0.986092 6 1 0 2.079099 -1.182846 -0.986092 7 6 0 -2.010147 0.662963 -0.362908 8 1 0 -2.469664 1.256405 0.438918 9 1 0 -1.544477 1.256668 -1.161126 10 6 0 -2.009881 -0.663780 -0.362905 11 1 0 -2.469160 -1.257403 0.438923 12 1 0 -1.543973 -1.257301 -1.161121 13 1 0 0.744252 -2.598821 0.527089 14 1 0 0.743152 2.599115 0.527116 15 1 0 0.012554 -1.106708 1.343900 16 1 0 0.012103 1.106684 1.343926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478361 3.007313 0.000000 4 C 1.449163 2.478361 1.335735 0.000000 5 H 1.105247 2.114975 3.404427 2.156644 0.000000 6 H 2.156643 3.404427 2.114975 1.105247 2.366566 7 C 3.426690 2.986063 3.592576 3.696615 4.168606 8 H 3.976363 3.177569 4.202014 4.410725 4.766812 9 H 3.145730 2.848237 3.958886 3.679514 3.628021 10 C 3.696608 3.592562 2.986080 3.426708 4.529588 11 H 4.410720 4.201994 3.177596 3.976386 5.354598 12 H 3.679516 3.958882 2.848243 3.145750 4.371743 13 H 3.474337 4.103266 1.097713 2.130343 4.286931 14 H 2.130343 1.097713 4.103266 3.474337 2.465060 15 H 2.792976 2.803957 1.098096 2.143164 3.865669 16 H 2.143164 1.098096 2.803957 2.792976 3.115327 6 7 8 9 10 6 H 0.000000 7 C 4.529603 0.000000 8 H 5.354609 1.098295 0.000000 9 H 4.371747 1.098402 1.848272 0.000000 10 C 4.168639 1.326743 2.131063 2.131168 0.000000 11 H 4.766852 2.131063 2.513808 3.120215 1.098295 12 H 3.628061 2.131168 3.120215 2.513969 1.098402 13 H 2.465060 4.360969 5.019940 4.790945 3.481627 14 H 4.286931 3.481592 3.483222 3.144133 4.360942 15 H 3.115327 3.183747 3.544672 3.779556 2.683209 16 H 3.865669 2.683219 2.645869 2.953087 3.183745 11 12 13 14 15 11 H 0.000000 12 H 1.848272 0.000000 13 H 3.483273 3.144154 0.000000 14 H 5.019906 4.790932 5.197936 0.000000 15 H 2.645864 2.953063 1.851746 3.864457 0.000000 16 H 3.544658 3.779557 3.864457 1.851746 2.213391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200517 2.4618947 1.7546767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7560235169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785314475658E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-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 0.001042249 0.000040822 0.000315605 2 6 0.000382334 -0.000032307 -0.000343608 3 6 0.000382305 0.000032474 -0.000343614 4 6 0.001042263 -0.000040395 0.000315615 5 1 0.000118547 -0.000013566 0.000111518 6 1 0.000118540 0.000013614 0.000111522 7 6 -0.001358833 0.000041812 0.000050842 8 1 -0.000166972 -0.000022987 -0.000083041 9 1 -0.000062956 -0.000023748 0.000092360 10 6 -0.001358830 -0.000042380 0.000050841 11 1 -0.000166982 0.000022919 -0.000083042 12 1 -0.000062967 0.000023720 0.000092359 13 1 0.000040960 0.000002845 -0.000017999 14 1 0.000040962 -0.000002827 -0.000018000 15 1 0.000004693 -0.000017577 -0.000125681 16 1 0.000004685 0.000017580 -0.000125677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358833 RMS 0.000376209 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 = 0.028358763 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23252 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427295 0.724889 -0.228070 2 6 0 0.699756 1.503986 0.576766 3 6 0 0.700387 -1.503712 0.576747 4 6 0 1.427605 -0.724299 -0.228075 5 1 0 2.101784 1.183600 -0.973901 6 1 0 2.102299 -1.182717 -0.973900 7 6 0 -2.027732 0.662931 -0.362112 8 1 0 -2.499891 1.256355 0.432383 9 1 0 -1.549382 1.256647 -1.152853 10 6 0 -2.027466 -0.663755 -0.362109 11 1 0 -2.499387 -1.257365 0.432388 12 1 0 -1.548878 -1.257282 -1.152848 13 1 0 0.750603 -2.598999 0.523802 14 1 0 0.749504 2.599296 0.523829 15 1 0 0.007139 -1.107102 1.330404 16 1 0 0.006688 1.107076 1.330430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 3.007698 0.000000 4 C 1.449188 2.478465 1.335690 0.000000 5 H 1.105267 2.114923 3.404419 2.156584 0.000000 6 H 2.156584 3.404419 2.114923 1.105267 2.366318 7 C 3.458182 3.004673 3.608106 3.725819 4.206934 8 H 4.017642 3.212462 4.228544 4.447968 4.812312 9 H 3.162057 2.848049 3.958859 3.693483 3.656279 10 C 3.725812 3.608092 3.004690 3.458200 4.564835 11 H 4.447963 4.228525 3.212489 4.017665 5.395066 12 H 3.693485 3.958854 2.848056 3.162077 4.395142 13 H 3.474401 4.103642 1.097716 2.130294 4.286825 14 H 2.130294 1.097716 4.103642 3.474401 2.464964 15 H 2.793184 2.804544 1.098131 2.143156 3.865834 16 H 2.143156 1.098131 2.804544 2.793184 3.115321 6 7 8 9 10 6 H 0.000000 7 C 4.564850 0.000000 8 H 5.395077 1.098320 0.000000 9 H 4.395145 1.098449 1.848362 0.000000 10 C 4.206967 1.326685 2.131014 2.131146 0.000000 11 H 4.812352 2.131014 2.513719 3.120217 1.098320 12 H 3.656320 2.131146 3.120217 2.513930 1.098449 13 H 2.464964 4.375406 5.043592 4.792402 3.499669 14 H 4.286825 3.499634 3.517161 3.146243 4.375379 15 H 3.115321 3.184074 3.560557 3.765187 2.683426 16 H 3.865834 2.683436 2.666779 2.934353 3.184072 11 12 13 14 15 11 H 0.000000 12 H 1.848362 0.000000 13 H 3.517212 3.146264 0.000000 14 H 5.043559 4.792390 5.198295 0.000000 15 H 2.666774 2.934329 1.851784 3.865107 0.000000 16 H 3.560544 3.765189 3.865107 1.851783 2.214178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1312597 2.4265340 1.7344637 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5614270668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783250591512E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-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 0.001000330 0.000044991 0.000314575 2 6 0.000347012 -0.000038915 -0.000361413 3 6 0.000346981 0.000039068 -0.000361418 4 6 0.001000344 -0.000044582 0.000314585 5 1 0.000111527 -0.000014292 0.000113885 6 1 0.000111519 0.000014337 0.000113889 7 6 -0.001284047 0.000052810 0.000069189 8 1 -0.000158797 -0.000029352 -0.000098260 9 1 -0.000058412 -0.000030116 0.000110469 10 6 -0.001284035 -0.000053347 0.000069186 11 1 -0.000158810 0.000029287 -0.000098261 12 1 -0.000058425 0.000030091 0.000110468 13 1 0.000036610 0.000003075 -0.000019773 14 1 0.000036613 -0.000003059 -0.000019774 15 1 0.000005799 -0.000017709 -0.000128675 16 1 0.000005790 0.000017713 -0.000128671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284047 RMS 0.000359807 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 = 0.034599710 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48195 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441088 0.724904 -0.224058 2 6 0 0.704122 1.504161 0.571932 3 6 0 0.704753 -1.503884 0.571912 4 6 0 1.441397 -0.724307 -0.224062 5 1 0 2.125130 1.183492 -0.961240 6 1 0 2.125644 -1.182599 -0.961239 7 6 0 -2.044966 0.662902 -0.361045 8 1 0 -2.531261 1.256315 0.424927 9 1 0 -1.552456 1.256620 -1.143124 10 6 0 -2.044700 -0.663733 -0.361042 11 1 0 -2.530758 -1.257338 0.424932 12 1 0 -1.551952 -1.257256 -1.143120 13 1 0 0.756509 -2.599159 0.520127 14 1 0 0.755409 2.599457 0.520153 15 1 0 0.001323 -1.107463 1.316228 16 1 0 0.000872 1.107435 1.316256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478558 3.008045 0.000000 4 C 1.449211 2.478558 1.335649 0.000000 5 H 1.105285 2.114878 3.404411 2.156530 0.000000 6 H 2.156530 3.404411 2.114878 1.105285 2.366091 7 C 3.489295 3.022523 3.623027 3.754709 4.245108 8 H 4.059943 3.248191 4.255830 4.486208 4.858883 9 H 3.176272 2.845143 3.956858 3.705658 3.682806 10 C 3.754702 3.623013 3.022540 3.489313 4.599995 11 H 4.486204 4.255811 3.248218 4.059966 5.436581 12 H 3.705660 3.956854 2.845150 3.176293 4.417155 13 H 3.474457 4.103980 1.097719 2.130248 4.286726 14 H 2.130248 1.097719 4.103980 3.474457 2.464877 15 H 2.793380 2.805082 1.098167 2.143156 3.865992 16 H 2.143156 1.098167 2.805081 2.793380 3.115324 6 7 8 9 10 6 H 0.000000 7 C 4.600010 0.000000 8 H 5.436591 1.098351 0.000000 9 H 4.417158 1.098506 1.848471 0.000000 10 C 4.245141 1.326635 2.130979 2.131129 0.000000 11 H 4.858923 2.130979 2.513652 3.120233 1.098351 12 H 3.682847 2.131129 3.120233 2.513876 1.098506 13 H 2.464877 4.389278 5.067856 4.792155 3.516973 14 H 4.286726 3.516939 3.551803 3.145782 4.389252 15 H 3.115324 3.183510 3.577128 3.748537 2.682600 16 H 3.865992 2.682610 2.688555 2.912667 3.183509 11 12 13 14 15 11 H 0.000000 12 H 1.848471 0.000000 13 H 3.551854 3.145804 0.000000 14 H 5.067823 4.792143 5.198616 0.000000 15 H 2.688550 2.912643 1.851820 3.865701 0.000000 16 H 3.577115 3.748540 3.865701 1.851820 2.214898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433206 2.3926532 1.7148396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3757376880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781259963085E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959556 0.000048926 0.000313240 2 6 0.000315709 -0.000044999 -0.000377659 3 6 0.000315676 0.000045140 -0.000377663 4 6 0.000959571 -0.000048533 0.000313251 5 1 0.000104584 -0.000014957 0.000115888 6 1 0.000104575 0.000014999 0.000115893 7 6 -0.001214331 0.000066760 0.000086174 8 1 -0.000149105 -0.000037421 -0.000117254 9 1 -0.000056276 -0.000038216 0.000132141 10 6 -0.001214311 -0.000067268 0.000086170 11 1 -0.000149120 0.000037359 -0.000117256 12 1 -0.000056292 0.000038191 0.000132139 13 1 0.000032718 0.000003284 -0.000021401 14 1 0.000032722 -0.000003270 -0.000021402 15 1 0.000007167 -0.000017785 -0.000131133 16 1 0.000007158 0.000017789 -0.000131129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214331 RMS 0.000344918 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 = 0.042538285 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73138 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454808 0.724917 -0.219967 2 6 0 0.708174 1.504316 0.566757 3 6 0 0.708804 -1.504038 0.566737 4 6 0 1.455117 -0.724315 -0.219971 5 1 0 2.148515 1.183394 -0.948158 6 1 0 2.149029 -1.182491 -0.948156 7 6 0 -2.061816 0.662876 -0.359712 8 1 0 -2.563854 1.256286 0.416352 9 1 0 -1.553545 1.256584 -1.131748 10 6 0 -2.061550 -0.663714 -0.359710 11 1 0 -2.563350 -1.257322 0.416357 12 1 0 -1.553041 -1.257221 -1.131744 13 1 0 0.761981 -2.599300 0.516079 14 1 0 0.760882 2.599601 0.516105 15 1 0 -0.004826 -1.107791 1.301430 16 1 0 -0.005277 1.107760 1.301458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335613 0.000000 3 C 2.478642 3.008355 0.000000 4 C 1.449232 2.478642 1.335613 0.000000 5 H 1.105302 2.114838 3.404403 2.156481 0.000000 6 H 2.156480 3.404403 2.114838 1.105302 2.365885 7 C 3.519946 3.039607 3.637329 3.783206 4.283000 8 H 4.103279 3.284860 4.283958 4.525463 4.906487 9 H 3.188135 2.839307 3.952735 3.715824 3.707331 10 C 3.783199 3.637316 3.039624 3.519964 4.634946 11 H 4.525458 4.283939 3.284887 4.103302 5.479111 12 H 3.715826 3.952732 2.839314 3.188155 4.437547 13 H 3.474506 4.104282 1.097722 2.130206 4.286635 14 H 2.130206 1.097722 4.104282 3.474506 2.464799 15 H 2.793564 2.805569 1.098205 2.143163 3.866141 16 H 2.143163 1.098205 2.805569 2.793564 3.115334 6 7 8 9 10 6 H 0.000000 7 C 4.634960 0.000000 8 H 5.479122 1.098387 0.000000 9 H 4.437550 1.098575 1.848605 0.000000 10 C 4.283033 1.326591 2.130958 2.131117 0.000000 11 H 4.906527 2.130958 2.513608 3.120266 1.098387 12 H 3.707373 2.131117 3.120266 2.513805 1.098575 13 H 2.464799 4.402571 5.092805 4.790077 3.533529 14 H 4.286634 3.533494 3.587244 3.142561 4.402545 15 H 3.115334 3.182116 3.594557 3.729498 2.680803 16 H 3.866141 2.680813 2.711418 2.887866 3.182115 11 12 13 14 15 11 H 0.000000 12 H 1.848605 0.000000 13 H 3.587294 3.142582 0.000000 14 H 5.092772 4.790065 5.198902 0.000000 15 H 2.711413 2.887842 1.851856 3.866239 0.000000 16 H 3.594545 3.729501 3.866239 1.851856 2.215551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562325 2.3602494 1.6958229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1992990529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779333714549E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 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 0.000919919 0.000052477 0.000311397 2 6 0.000288366 -0.000050421 -0.000392074 3 6 0.000288331 0.000050552 -0.000392077 4 6 0.000919935 -0.000052102 0.000311407 5 1 0.000097797 -0.000015515 0.000117361 6 1 0.000097787 0.000015555 0.000117365 7 6 -0.001149565 0.000084182 0.000101727 8 1 -0.000137148 -0.000047495 -0.000140464 9 1 -0.000057308 -0.000048345 0.000157767 10 6 -0.001149536 -0.000084664 0.000101722 11 1 -0.000137167 0.000047438 -0.000140466 12 1 -0.000057328 0.000048320 0.000157764 13 1 0.000029252 0.000003459 -0.000022896 14 1 0.000029256 -0.000003446 -0.000022897 15 1 0.000008708 -0.000017744 -0.000132820 16 1 0.000008700 0.000017749 -0.000132816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149565 RMS 0.000331577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052489839 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98081 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468403 0.724930 -0.215816 2 6 0 0.711932 1.504455 0.561272 3 6 0 0.712563 -1.504175 0.561252 4 6 0 1.468712 -0.724322 -0.215820 5 1 0 2.171817 1.183306 -0.934721 6 1 0 2.172331 -1.182394 -0.934719 7 6 0 -2.078255 0.662853 -0.358127 8 1 0 -2.597713 1.256268 0.406444 9 1 0 -1.552546 1.256538 -1.118535 10 6 0 -2.077989 -0.663698 -0.358125 11 1 0 -2.597210 -1.257318 0.406448 12 1 0 -1.552043 -1.257175 -1.118530 13 1 0 0.767038 -2.599425 0.511678 14 1 0 0.765940 2.599729 0.511704 15 1 0 -0.011212 -1.108085 1.286097 16 1 0 -0.011663 1.108052 1.286125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478716 3.008629 0.000000 4 C 1.449252 2.478716 1.335580 0.000000 5 H 1.105316 2.114804 3.404395 2.156437 0.000000 6 H 2.156437 3.404395 2.114804 1.105316 2.365700 7 C 3.550055 3.055934 3.651019 3.811231 4.320468 8 H 4.147630 3.322548 4.312997 4.565717 4.955044 9 H 3.197444 2.830385 3.946383 3.723802 3.729616 10 C 3.811226 3.651006 3.055951 3.550073 4.669555 11 H 4.565712 4.312979 3.322575 4.147653 5.522590 12 H 3.723805 3.946381 2.830392 3.197465 4.456104 13 H 3.474549 4.104549 1.097724 2.130167 4.286552 14 H 2.130167 1.097724 4.104549 3.474549 2.464729 15 H 2.793734 2.806007 1.098243 2.143177 3.866280 16 H 2.143177 1.098243 2.806006 2.793734 3.115350 6 7 8 9 10 6 H 0.000000 7 C 4.669569 0.000000 8 H 5.522600 1.098429 0.000000 9 H 4.456107 1.098659 1.848765 0.000000 10 C 4.320501 1.326552 2.130950 2.131108 0.000000 11 H 4.955085 2.130950 2.513586 3.120315 1.098429 12 H 3.729657 2.131108 3.120315 2.513713 1.098659 13 H 2.464729 4.415282 5.118496 4.786075 3.549335 14 H 4.286551 3.549301 3.623552 3.136434 4.415257 15 H 3.115350 3.179994 3.613024 3.708019 2.678155 16 H 3.866280 2.678165 2.735592 2.859853 3.179994 11 12 13 14 15 11 H 0.000000 12 H 1.848765 0.000000 13 H 3.623602 3.136455 0.000000 14 H 5.118463 4.786064 5.199154 0.000000 15 H 2.735587 2.859829 1.851890 3.866721 0.000000 16 H 3.613013 3.708023 3.866721 1.851890 2.216137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1699732 2.3293058 1.6774270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0323373211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777463305658E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 0.000881384 0.000055428 0.000308712 2 6 0.000265224 -0.000054966 -0.000404015 3 6 0.000265186 0.000055087 -0.000404017 4 6 0.000881400 -0.000055069 0.000308722 5 1 0.000091263 -0.000015905 0.000118057 6 1 0.000091254 0.000015941 0.000118061 7 6 -0.001089897 0.000105432 0.000115548 8 1 -0.000122115 -0.000059786 -0.000168043 9 1 -0.000062376 -0.000060699 0.000187386 10 6 -0.001089858 -0.000105890 0.000115541 11 1 -0.000122138 0.000059734 -0.000168045 12 1 -0.000062400 0.000060673 0.000187383 13 1 0.000026208 0.000003584 -0.000024250 14 1 0.000026212 -0.000003573 -0.000024251 15 1 0.000010331 -0.000017512 -0.000133396 16 1 0.000010323 0.000017518 -0.000133393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089897 RMS 0.000319868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064628654 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23023 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481819 0.724942 -0.211629 2 6 0 0.715437 1.504575 0.555523 3 6 0 0.716067 -1.504294 0.555503 4 6 0 1.482128 -0.724329 -0.211633 5 1 0 2.194897 1.183228 -0.921027 6 1 0 2.195411 -1.182307 -0.921024 7 6 0 -2.094271 0.662833 -0.356313 8 1 0 -2.632836 1.256262 0.394981 9 1 0 -1.549438 1.256479 -1.103313 10 6 0 -2.094006 -0.663685 -0.356310 11 1 0 -2.632333 -1.257327 0.394985 12 1 0 -1.548935 -1.257115 -1.103309 13 1 0 0.771709 -2.599534 0.506956 14 1 0 0.770611 2.599839 0.506981 15 1 0 -0.017706 -1.108344 1.270362 16 1 0 -0.018157 1.108309 1.270390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 3.008869 0.000000 4 C 1.449271 2.478782 1.335550 0.000000 5 H 1.105329 2.114773 3.404387 2.156398 0.000000 6 H 2.156398 3.404387 2.114773 1.105329 2.365535 7 C 3.579555 3.071552 3.664130 3.838722 4.357370 8 H 4.192931 3.361304 4.342993 4.606914 5.004420 9 H 3.204084 2.818323 3.937773 3.729489 3.749485 10 C 3.838716 3.664118 3.071569 3.579573 4.703688 11 H 4.606910 4.342976 3.361330 4.192954 5.566897 12 H 3.729492 3.937771 2.818331 3.204105 4.472670 13 H 3.474588 4.104782 1.097727 2.130131 4.286477 14 H 2.130131 1.097727 4.104782 3.474587 2.464667 15 H 2.793888 2.806393 1.098282 2.143194 3.866407 16 H 2.143194 1.098282 2.806393 2.793888 3.115370 6 7 8 9 10 6 H 0.000000 7 C 4.703702 0.000000 8 H 5.566908 1.098477 0.000000 9 H 4.472673 1.098758 1.848955 0.000000 10 C 4.357403 1.326518 2.130956 2.131102 0.000000 11 H 5.004460 2.130956 2.513590 3.120382 1.098477 12 H 3.749526 2.131102 3.120382 2.513595 1.098758 13 H 2.464667 4.427428 5.144962 4.780118 3.564416 14 H 4.286477 3.564382 3.660764 3.127346 4.427402 15 H 3.115370 3.177304 3.632707 3.684145 2.674847 16 H 3.866407 2.674857 2.761300 2.828647 3.177304 11 12 13 14 15 11 H 0.000000 12 H 1.848955 0.000000 13 H 3.660814 3.127367 0.000000 14 H 5.144930 4.780107 5.199373 0.000000 15 H 2.761296 2.828623 1.851921 3.867146 0.000000 16 H 3.632696 3.684150 3.867146 1.851921 2.216653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1844891 2.2997760 1.6596536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8748224297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775640937711E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=4.83D-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 0.000843885 0.000057508 0.000304719 2 6 0.000246788 -0.000058352 -0.000412429 3 6 0.000246749 0.000058466 -0.000412430 4 6 0.000843901 -0.000057164 0.000304728 5 1 0.000085096 -0.000016054 0.000117662 6 1 0.000085086 0.000016088 0.000117666 7 6 -0.001035734 0.000130489 0.000127091 8 1 -0.000103237 -0.000074296 -0.000199601 9 1 -0.000072333 -0.000075252 0.000220418 10 6 -0.001035684 -0.000130924 0.000127082 11 1 -0.000103267 0.000074252 -0.000199603 12 1 -0.000072362 0.000075222 0.000220415 13 1 0.000023617 0.000003640 -0.000025416 14 1 0.000023620 -0.000003629 -0.000025418 15 1 0.000011942 -0.000017007 -0.000132443 16 1 0.000011933 0.000017014 -0.000132440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035734 RMS 0.000309883 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 = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079448780 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47966 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495007 0.724954 -0.207434 2 6 0 0.718745 1.504679 0.549576 3 6 0 0.719375 -1.504396 0.549556 4 6 0 1.495316 -0.724335 -0.207438 5 1 0 2.217604 1.183161 -0.907201 6 1 0 2.218117 -1.182231 -0.907198 7 6 0 -2.109877 0.662815 -0.354308 8 1 0 -2.669152 1.256269 0.381759 9 1 0 -1.544323 1.256406 -1.085961 10 6 0 -2.109612 -0.663673 -0.354306 11 1 0 -2.668648 -1.257349 0.381762 12 1 0 -1.543819 -1.257039 -1.085958 13 1 0 0.776039 -2.599627 0.501960 14 1 0 0.774941 2.599935 0.501985 15 1 0 -0.024139 -1.108567 1.254404 16 1 0 -0.024590 1.108529 1.254433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 3.009075 0.000000 4 C 1.449289 2.478838 1.335522 0.000000 5 H 1.105339 2.114746 3.404378 2.156365 0.000000 6 H 2.156365 3.404378 2.114746 1.105339 2.365391 7 C 3.608410 3.086558 3.676743 3.865640 4.393580 8 H 4.239064 3.401134 4.373962 4.648950 5.054418 9 H 3.208080 2.803229 3.926992 3.732900 3.766883 10 C 3.865635 3.676731 3.086575 3.608428 4.737223 11 H 4.648946 4.373945 3.401160 4.239087 5.611860 12 H 3.732903 3.926990 2.803237 3.208101 4.487186 13 H 3.474621 4.104982 1.097729 2.130100 4.286412 14 H 2.130100 1.097729 4.104982 3.474621 2.464615 15 H 2.794025 2.806726 1.098319 2.143213 3.866519 16 H 2.143213 1.098319 2.806726 2.794025 3.115392 6 7 8 9 10 6 H 0.000000 7 C 4.737237 0.000000 8 H 5.611870 1.098531 0.000000 9 H 4.487188 1.098872 1.849173 0.000000 10 C 4.393613 1.326488 2.130975 2.131097 0.000000 11 H 5.054457 2.130975 2.513619 3.120462 1.098531 12 H 3.766924 2.131097 3.120462 2.513445 1.098872 13 H 2.464615 4.439058 5.172207 4.772270 3.578839 14 H 4.286412 3.578805 3.698874 3.115386 4.439033 15 H 3.115392 3.174280 3.653772 3.658055 2.671156 16 H 3.866519 2.671167 2.788744 2.794441 3.174281 11 12 13 14 15 11 H 0.000000 12 H 1.849173 0.000000 13 H 3.698922 3.115408 0.000000 14 H 5.172176 4.772260 5.199562 0.000000 15 H 2.788740 2.794417 1.851950 3.867512 0.000000 16 H 3.653762 3.658060 3.867512 1.851950 2.217096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1996846 2.2715641 1.6424828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7262919916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773860310499E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807315 0.000058424 0.000298837 2 6 0.000233800 -0.000060282 -0.000415855 3 6 0.000233762 0.000060391 -0.000415852 4 6 0.000807330 -0.000058096 0.000298846 5 1 0.000079396 -0.000015888 0.000115831 6 1 0.000079386 0.000015919 0.000115833 7 6 -0.000987707 0.000158689 0.000135554 8 1 -0.000080022 -0.000090687 -0.000233877 9 1 -0.000087770 -0.000091580 0.000255336 10 6 -0.000987645 -0.000159104 0.000135543 11 1 -0.000080058 0.000090652 -0.000233880 12 1 -0.000087806 0.000091545 0.000255332 13 1 0.000021537 0.000003611 -0.000026316 14 1 0.000021541 -0.000003601 -0.000026317 15 1 0.000013475 -0.000016154 -0.000129508 16 1 0.000013466 0.000016162 -0.000129507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987707 RMS 0.000301648 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 = 0.097534092 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72908 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507931 0.724965 -0.203265 2 6 0 0.721942 1.504765 0.543518 3 6 0 0.722572 -1.504481 0.543498 4 6 0 1.508240 -0.724342 -0.203269 5 1 0 2.239787 1.183104 -0.893399 6 1 0 2.240301 -1.182165 -0.893395 7 6 0 -2.125124 0.662798 -0.352168 8 1 0 -2.706509 1.256289 0.366616 9 1 0 -1.537463 1.256314 -1.066446 10 6 0 -2.124858 -0.663663 -0.352167 11 1 0 -2.706006 -1.257385 0.366619 12 1 0 -1.536960 -1.256945 -1.066443 13 1 0 0.780101 -2.599705 0.496754 14 1 0 0.779003 2.600015 0.496779 15 1 0 -0.030301 -1.108751 1.238453 16 1 0 -0.030752 1.108712 1.238482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478885 3.009246 0.000000 4 C 1.449307 2.478885 1.335496 0.000000 5 H 1.105346 2.114722 3.404368 2.156337 0.000000 6 H 2.156337 3.404368 2.114722 1.105346 2.365269 7 C 3.636637 3.101121 3.688996 3.891999 4.429007 8 H 4.285857 3.441993 4.405875 4.691671 5.104786 9 H 3.209648 2.785431 3.914290 3.734218 3.781921 10 C 3.891994 3.688984 3.101137 3.636654 4.770074 11 H 4.691667 4.405859 3.442018 4.285880 5.657252 12 H 3.734221 3.914289 2.785439 3.209669 4.499734 13 H 3.474651 4.105149 1.097730 2.130072 4.286357 14 H 2.130072 1.097730 4.105149 3.474651 2.464573 15 H 2.794141 2.807004 1.098354 2.143231 3.866612 16 H 2.143231 1.098354 2.807004 2.794141 3.115412 6 7 8 9 10 6 H 0.000000 7 C 4.770089 0.000000 8 H 5.657262 1.098586 0.000000 9 H 4.499736 1.098999 1.849415 0.000000 10 C 4.429039 1.326461 2.131005 2.131089 0.000000 11 H 5.104825 2.131005 2.513674 3.120553 1.098586 12 H 3.781962 2.131089 3.120553 2.513260 1.098999 13 H 2.464573 4.450273 5.200200 4.762729 3.592731 14 H 4.286357 3.592697 3.737825 3.100842 4.450248 15 H 3.115412 3.171237 3.676358 3.630101 2.667460 16 H 3.866612 2.667471 2.818085 2.757654 3.171239 11 12 13 14 15 11 H 0.000000 12 H 1.849415 0.000000 13 H 3.737873 3.100864 0.000000 14 H 5.200169 4.762719 5.199720 0.000000 15 H 2.818081 2.757631 1.851975 3.867816 0.000000 16 H 3.676349 3.630106 3.867816 1.851975 2.217463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154137 2.2445060 1.6258630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5856638781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772117674018E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771526 0.000057920 0.000290435 2 6 0.000227124 -0.000060510 -0.000412527 3 6 0.000227086 0.000060615 -0.000412523 4 6 0.000771541 -0.000057606 0.000290442 5 1 0.000074228 -0.000015350 0.000112234 6 1 0.000074220 0.000015379 0.000112237 7 6 -0.000946588 0.000188476 0.000139934 8 1 -0.000052544 -0.000108107 -0.000268510 9 1 -0.000108678 -0.000108731 0.000289465 10 6 -0.000946514 -0.000188874 0.000139921 11 1 -0.000052587 0.000108082 -0.000268514 12 1 -0.000108721 0.000108686 0.000289460 13 1 0.000020048 0.000003489 -0.000026822 14 1 0.000020052 -0.000003480 -0.000026824 15 1 0.000014906 -0.000014906 -0.000124204 16 1 0.000014900 0.000014915 -0.000124204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946588 RMS 0.000295016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118790997 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97852 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520576 0.724977 -0.199154 2 6 0 0.725145 1.504834 0.537457 3 6 0 0.725775 -1.504548 0.537437 4 6 0 1.520885 -0.724349 -0.199158 5 1 0 2.261312 1.183058 -0.879794 6 1 0 2.261825 -1.182110 -0.879790 7 6 0 -2.140112 0.662782 -0.349970 8 1 0 -2.744677 1.256321 0.349473 9 1 0 -1.529311 1.256205 -1.044857 10 6 0 -2.139846 -0.663653 -0.349968 11 1 0 -2.744174 -1.257432 0.349476 12 1 0 -1.528808 -1.256833 -1.044855 13 1 0 0.783997 -2.599768 0.491424 14 1 0 0.782900 2.600079 0.491448 15 1 0 -0.035949 -1.108895 1.222774 16 1 0 -0.036400 1.108853 1.222803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 3.009382 0.000000 4 C 1.449326 2.478923 1.335471 0.000000 5 H 1.105349 2.114698 3.404356 2.156316 0.000000 6 H 2.156315 3.404356 2.114698 1.105349 2.365168 7 C 3.664321 3.115490 3.701097 3.917878 4.463623 8 H 4.333094 3.483786 4.438667 4.734878 5.155230 9 H 3.209241 2.765521 3.900106 3.733831 3.794920 10 C 3.917873 3.701086 3.115506 3.664339 4.802213 11 H 4.734874 4.438651 3.483811 4.333117 5.702805 12 H 3.733835 3.900105 2.765530 3.209262 4.510579 13 H 3.474677 4.105282 1.097732 2.130048 4.286312 14 H 2.130048 1.097732 4.105282 3.474677 2.464540 15 H 2.794233 2.807224 1.098386 2.143245 3.866685 16 H 2.143245 1.098386 2.807224 2.794233 3.115430 6 7 8 9 10 6 H 0.000000 7 C 4.802227 0.000000 8 H 5.702815 1.098639 0.000000 9 H 4.510581 1.099135 1.849668 0.000000 10 C 4.463655 1.326436 2.131042 2.131075 0.000000 11 H 5.155268 2.131042 2.513753 3.120646 1.098639 12 H 3.794961 2.131075 3.120646 2.513038 1.099135 13 H 2.464540 4.461232 5.228873 4.751850 3.606292 14 H 4.286312 3.606259 3.777519 3.084243 4.461208 15 H 3.115430 3.168574 3.700555 3.600830 2.664233 16 H 3.866685 2.664244 2.849424 2.718966 3.168576 11 12 13 14 15 11 H 0.000000 12 H 1.849668 0.000000 13 H 3.777566 3.084266 0.000000 14 H 5.228843 4.751841 5.199848 0.000000 15 H 2.849420 2.718943 1.851996 3.868054 0.000000 16 H 3.700547 3.600836 3.868054 1.851996 2.217749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2314758 2.2183554 1.6097034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4510870496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770412910760E-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=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736350 0.000055835 0.000278925 2 6 0.000227500 -0.000058916 -0.000400646 3 6 0.000227465 0.000059022 -0.000400639 4 6 0.000736363 -0.000055536 0.000278933 5 1 0.000069601 -0.000014418 0.000106651 6 1 0.000069591 0.000014445 0.000106652 7 6 -0.000913097 0.000217310 0.000139148 8 1 -0.000021787 -0.000125140 -0.000300021 9 1 -0.000134050 -0.000125162 0.000319059 10 6 -0.000913012 -0.000217694 0.000139133 11 1 -0.000021836 0.000125129 -0.000300026 12 1 -0.000134098 0.000125107 0.000319053 13 1 0.000019231 0.000003278 -0.000026783 14 1 0.000019235 -0.000003270 -0.000026784 15 1 0.000016277 -0.000013274 -0.000116326 16 1 0.000016269 0.000013283 -0.000116327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913097 RMS 0.000289560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138316847 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22795 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532954 0.724989 -0.195137 2 6 0 0.728497 1.504885 0.531519 3 6 0 0.729127 -1.504597 0.531499 4 6 0 1.533262 -0.724356 -0.195141 5 1 0 2.282072 1.183022 -0.866574 6 1 0 2.282584 -1.182066 -0.866570 7 6 0 -2.154993 0.662767 -0.347803 8 1 0 -2.783350 1.256361 0.330370 9 1 0 -1.520496 1.256079 -1.021441 10 6 0 -2.154727 -0.663644 -0.347802 11 1 0 -2.782846 -1.257489 0.330372 12 1 0 -1.519993 -1.256704 -1.021439 13 1 0 0.787866 -2.599815 0.486077 14 1 0 0.786769 2.600128 0.486102 15 1 0 -0.040822 -1.108996 1.207658 16 1 0 -0.041274 1.108952 1.207687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478950 3.009482 0.000000 4 C 1.449345 2.478950 1.335446 0.000000 5 H 1.105350 2.114676 3.404342 2.156300 0.000000 6 H 2.156300 3.404342 2.114676 1.105350 2.365089 7 C 3.691630 3.129997 3.713326 3.943430 4.497481 8 H 4.380524 3.526371 4.472229 4.778341 5.205435 9 H 3.207553 2.744369 3.885069 3.732337 3.806422 10 C 3.943425 3.713315 3.130014 3.691647 4.833683 11 H 4.778338 4.472214 3.526396 4.380547 5.748232 12 H 3.732341 3.885069 2.744378 3.207574 4.520171 13 H 3.474699 4.105381 1.097732 2.130029 4.286278 14 H 2.130029 1.097732 4.105381 3.474699 2.464518 15 H 2.794299 2.807381 1.098414 2.143253 3.866733 16 H 2.143253 1.098414 2.807381 2.794299 3.115442 6 7 8 9 10 6 H 0.000000 7 C 4.833696 0.000000 8 H 5.748242 1.098683 0.000000 9 H 4.520173 1.099270 1.849917 0.000000 10 C 4.497512 1.326411 2.131081 2.131051 0.000000 11 H 5.205473 2.131081 2.513850 3.120730 1.098683 12 H 3.806462 2.131051 3.120730 2.512783 1.099270 13 H 2.464518 4.472160 5.258129 4.740155 3.619802 14 H 4.286278 3.619769 3.817815 3.066370 4.472137 15 H 3.115442 3.166752 3.726393 3.570980 2.662027 16 H 3.866733 2.662036 2.882776 2.679320 3.166754 11 12 13 14 15 11 H 0.000000 12 H 1.849917 0.000000 13 H 3.817862 3.066393 0.000000 14 H 5.258100 4.740146 5.199944 0.000000 15 H 2.882772 2.679298 1.852011 3.868223 0.000000 16 H 3.726385 3.570986 3.868223 1.852011 2.217948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476183 2.1927867 1.5938734 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3199070545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768750109047E-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=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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-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 0.000701646 0.000052154 0.000263917 2 6 0.000235138 -0.000055565 -0.000378868 3 6 0.000235101 0.000055672 -0.000378864 4 6 0.000701659 -0.000051867 0.000263924 5 1 0.000065463 -0.000013113 0.000099039 6 1 0.000065457 0.000013138 0.000099040 7 6 -0.000887537 0.000241866 0.000132293 8 1 0.000010130 -0.000139895 -0.000324241 9 1 -0.000161607 -0.000138898 0.000339881 10 6 -0.000887443 -0.000242240 0.000132277 11 1 0.000010076 0.000139897 -0.000324246 12 1 -0.000161660 0.000138831 0.000339875 13 1 0.000019145 0.000002997 -0.000026032 14 1 0.000019148 -0.000002988 -0.000026034 15 1 0.000017644 -0.000011332 -0.000105980 16 1 0.000017641 0.000011343 -0.000105981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887537 RMS 0.000284535 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 = 0.158196501 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47739 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545099 0.725001 -0.191246 2 6 0 0.732160 1.504917 0.525839 3 6 0 0.732789 -1.504627 0.525820 4 6 0 1.545407 -0.724363 -0.191250 5 1 0 2.301994 1.182998 -0.853927 6 1 0 2.302506 -1.182034 -0.853922 7 6 0 -2.169960 0.662752 -0.345770 8 1 0 -2.822166 1.256406 0.309494 9 1 0 -1.511782 1.255943 -0.996614 10 6 0 -2.169694 -0.663635 -0.345770 11 1 0 -2.821663 -1.257550 0.309496 12 1 0 -1.511279 -1.256564 -0.996612 13 1 0 0.791873 -2.599846 0.480843 14 1 0 0.790777 2.600160 0.480867 15 1 0 -0.044661 -1.109049 1.193392 16 1 0 -0.045112 1.109005 1.193421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 3.009544 0.000000 4 C 1.449364 2.478967 1.335422 0.000000 5 H 1.105349 2.114655 3.404326 2.156290 0.000000 6 H 2.156290 3.404326 2.114655 1.105349 2.365033 7 C 3.718792 3.145034 3.726011 3.968868 4.530700 8 H 4.427882 3.569565 4.506419 4.821814 5.255088 9 H 3.205470 2.723073 3.869969 3.730500 3.817141 10 C 3.968864 3.726000 3.145051 3.718809 4.864593 11 H 4.821811 4.506404 3.569590 4.427904 5.793244 12 H 3.730505 3.869968 2.723083 3.205492 4.529114 13 H 3.474717 4.105443 1.097732 2.130014 4.286255 14 H 2.130014 1.097732 4.105443 3.474717 2.464508 15 H 2.794334 2.807471 1.098437 2.143253 3.866754 16 H 2.143253 1.098436 2.807471 2.794334 3.115447 6 7 8 9 10 6 H 0.000000 7 C 4.864607 0.000000 8 H 5.793254 1.098713 0.000000 9 H 4.529116 1.099395 1.850141 0.000000 10 C 4.530731 1.326387 2.131115 2.131016 0.000000 11 H 5.255126 2.131115 2.513956 3.120794 1.098713 12 H 3.817181 2.131016 3.120794 2.512507 1.099395 13 H 2.464508 4.483334 5.287846 4.728299 3.633604 14 H 4.286255 3.633571 3.858549 3.048220 4.483311 15 H 3.115447 3.166259 3.753824 3.541435 2.661424 16 H 3.866754 2.661434 2.918062 2.639880 3.166262 11 12 13 14 15 11 H 0.000000 12 H 1.850141 0.000000 13 H 3.858595 3.048244 0.000000 14 H 5.287818 4.728290 5.200006 0.000000 15 H 2.918059 2.639858 1.852022 3.868318 0.000000 16 H 3.753817 3.541442 3.868318 1.852022 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): 4.2635461 2.1674241 1.5782154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1888390781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000320 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767136952103E-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=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667363 0.000047019 0.000245386 2 6 0.000249217 -0.000050701 -0.000346982 3 6 0.000249189 0.000050817 -0.000346970 4 6 0.000667370 -0.000046748 0.000245389 5 1 0.000061751 -0.000011507 0.000089614 6 1 0.000061741 0.000011531 0.000089614 7 6 -0.000869294 0.000258659 0.000119049 8 1 0.000040021 -0.000150315 -0.000337241 9 1 -0.000187854 -0.000147923 0.000348308 10 6 -0.000869195 -0.000259024 0.000119032 11 1 0.000039963 0.000150330 -0.000337247 12 1 -0.000187910 0.000147845 0.000348301 13 1 0.000019771 0.000002672 -0.000024468 14 1 0.000019775 -0.000002663 -0.000024468 15 1 0.000019050 -0.000009231 -0.000093657 16 1 0.000019043 0.000009241 -0.000093659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869294 RMS 0.000279003 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 = 0.175460231 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72683 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557058 0.725013 -0.187515 2 6 0 0.736293 1.504928 0.520555 3 6 0 0.736923 -1.504637 0.520536 4 6 0 1.557366 -0.724370 -0.187519 5 1 0 2.321035 1.182986 -0.842027 6 1 0 2.321547 -1.182014 -0.842023 7 6 0 -2.185214 0.662736 -0.343977 8 1 0 -2.860744 1.256449 0.287179 9 1 0 -1.503961 1.255806 -0.970927 10 6 0 -2.184949 -0.663626 -0.343977 11 1 0 -2.860240 -1.257609 0.287180 12 1 0 -1.503458 -1.256423 -0.970927 13 1 0 0.796195 -2.599857 0.475868 14 1 0 0.795100 2.600174 0.475892 15 1 0 -0.047238 -1.109054 1.180238 16 1 0 -0.047690 1.109009 1.180267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.478971 3.009565 0.000000 4 C 1.449383 2.478971 1.335397 0.000000 5 H 1.105345 2.114636 3.404307 2.156288 0.000000 6 H 2.156288 3.404307 2.114636 1.105345 2.365000 7 C 3.746059 3.160998 3.739489 3.994427 4.563442 8 H 4.474900 3.613154 4.541063 4.865046 5.303898 9 H 3.203952 2.702836 3.855654 3.729148 3.827860 10 C 3.994423 3.739479 3.161015 3.746076 4.895092 11 H 4.865044 4.541050 3.613179 4.474922 5.837571 12 H 3.729153 3.855654 2.702846 3.203974 4.538070 13 H 3.474730 4.105465 1.097732 2.130003 4.286244 14 H 2.130003 1.097732 4.105465 3.474730 2.464510 15 H 2.794337 2.807491 1.098454 2.143244 3.866746 16 H 2.143244 1.098454 2.807491 2.794337 3.115446 6 7 8 9 10 6 H 0.000000 7 C 4.895105 0.000000 8 H 5.837580 1.098723 0.000000 9 H 4.538071 1.099502 1.850322 0.000000 10 C 4.563472 1.326363 2.131138 2.130970 0.000000 11 H 5.303935 2.131138 2.514059 3.120830 1.098723 12 H 3.827899 2.130970 3.120830 2.512229 1.099502 13 H 2.464510 4.495049 5.317885 4.716998 3.648062 14 H 4.286244 3.648030 3.899539 3.030889 4.495027 15 H 3.115446 3.167557 3.782721 3.513135 2.662977 16 H 3.866746 2.662985 2.955100 2.601905 3.167559 11 12 13 14 15 11 H 0.000000 12 H 1.850322 0.000000 13 H 3.899584 3.030913 0.000000 14 H 5.317858 4.716990 5.200031 0.000000 15 H 2.955098 2.601885 1.852029 3.868334 0.000000 16 H 3.782714 3.513141 3.868334 1.852029 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): 4.2789440 2.1419014 1.5625731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0544205188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765582551883E-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=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633548 0.000040755 0.000223828 2 6 0.000267568 -0.000044746 -0.000306517 3 6 0.000267538 0.000044865 -0.000306508 4 6 0.000633555 -0.000040494 0.000223832 5 1 0.000058400 -0.000009713 0.000078877 6 1 0.000058398 0.000009733 0.000078875 7 6 -0.000856387 0.000265124 0.000100108 8 1 0.000064332 -0.000154782 -0.000336751 9 1 -0.000208848 -0.000150861 0.000342779 10 6 -0.000856284 -0.000265485 0.000100090 11 1 0.000064272 0.000154807 -0.000336758 12 1 -0.000208905 0.000150775 0.000342772 13 1 0.000020978 0.000002331 -0.000022098 14 1 0.000020981 -0.000002322 -0.000022100 15 1 0.000020426 -0.000007149 -0.000080213 16 1 0.000020427 0.000007161 -0.000080215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856387 RMS 0.000272131 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 = 0.188339122 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97625 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568868 0.725025 -0.183975 2 6 0 0.741027 1.504917 0.515786 3 6 0 0.741656 -1.504623 0.515767 4 6 0 1.569176 -0.724377 -0.183979 5 1 0 2.339175 1.182986 -0.831025 6 1 0 2.339686 -1.182007 -0.831021 7 6 0 -2.200922 0.662721 -0.342514 8 1 0 -2.898725 1.256484 0.263859 9 1 0 -1.497706 1.255677 -0.944985 10 6 0 -2.200656 -0.663617 -0.342514 11 1 0 -2.898222 -1.257660 0.263859 12 1 0 -1.497204 -1.256292 -0.944986 13 1 0 0.800993 -2.599848 0.471299 14 1 0 0.799898 2.600166 0.471322 15 1 0 -0.048401 -1.109008 1.168397 16 1 0 -0.048853 1.108963 1.168426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 3.009541 0.000000 4 C 1.449402 2.478962 1.335372 0.000000 5 H 1.105339 2.114620 3.404286 2.156294 0.000000 6 H 2.156294 3.404286 2.114620 1.105339 2.364994 7 C 3.773636 3.178212 3.754036 4.020300 4.595846 8 H 4.521326 3.656908 4.575975 4.907801 5.351614 9 H 3.203842 2.684753 3.842889 3.729009 3.839262 10 C 4.020295 3.754027 3.178229 3.773653 4.925308 11 H 4.907799 4.575962 3.656933 4.521348 5.880974 12 H 3.729014 3.842890 2.684764 3.203865 4.547622 13 H 3.474737 4.105444 1.097731 2.129996 4.286244 14 H 2.129996 1.097731 4.105444 3.474737 2.464525 15 H 2.794306 2.807437 1.098466 2.143226 3.866710 16 H 2.143226 1.098466 2.807437 2.794306 3.115439 6 7 8 9 10 6 H 0.000000 7 C 4.925321 0.000000 8 H 5.880983 1.098714 0.000000 9 H 4.547623 1.099582 1.850448 0.000000 10 C 4.595876 1.326338 2.131145 2.130915 0.000000 11 H 5.351650 2.131145 2.514144 3.120835 1.098714 12 H 3.839301 2.130915 3.120835 2.511969 1.099582 13 H 2.464525 4.507564 5.348106 4.706904 3.663492 14 H 4.286244 3.663460 3.940601 3.015388 4.507542 15 H 3.115439 3.170997 3.812885 3.486919 2.667101 16 H 3.866710 2.667109 2.993623 2.566556 3.170999 11 12 13 14 15 11 H 0.000000 12 H 1.850448 0.000000 13 H 3.940645 3.015412 0.000000 14 H 5.348079 4.706896 5.200014 0.000000 15 H 2.993621 2.566537 1.852031 3.868268 0.000000 16 H 3.812879 3.486927 3.868268 1.852031 2.217971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935164 2.1159464 1.5468301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9137221472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764094443828E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600301 0.000033846 0.000200322 2 6 0.000286885 -0.000038231 -0.000260880 3 6 0.000286862 0.000038361 -0.000260867 4 6 0.000600301 -0.000033604 0.000200322 5 1 0.000055371 -0.000007866 0.000067582 6 1 0.000055362 0.000007888 0.000067582 7 6 -0.000845517 0.000260890 0.000077392 8 1 0.000080517 -0.000152887 -0.000323488 9 1 -0.000221694 -0.000147690 0.000324904 10 6 -0.000845418 -0.000261246 0.000077373 11 1 0.000080459 0.000152920 -0.000323495 12 1 -0.000221749 0.000147597 0.000324897 13 1 0.000022499 0.000001999 -0.000019120 14 1 0.000022503 -0.000001988 -0.000019120 15 1 0.000021662 -0.000005265 -0.000066700 16 1 0.000021656 0.000005275 -0.000066702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845517 RMS 0.000263545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195554832 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22564 # 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 1.580546 0.725037 -0.180656 2 6 0 0.746426 1.504882 0.511614 3 6 0 0.747055 -1.504586 0.511595 4 6 0 1.580853 -0.724384 -0.180660 5 1 0 2.356408 1.182999 -0.821024 6 1 0 2.356918 -1.182014 -0.821019 7 6 0 -2.217165 0.662704 -0.341436 8 1 0 -2.935838 1.256507 0.239964 9 1 0 -1.493428 1.255564 -0.919301 10 6 0 -2.216899 -0.663608 -0.341437 11 1 0 -2.935335 -1.257699 0.239963 12 1 0 -1.492925 -1.256177 -0.919303 13 1 0 0.806367 -2.599816 0.467254 14 1 0 0.805272 2.600137 0.467277 15 1 0 -0.048096 -1.108912 1.157985 16 1 0 -0.048548 1.108867 1.158013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478939 3.009469 0.000000 4 C 1.449421 2.478939 1.335348 0.000000 5 H 1.105333 2.114610 3.404263 2.156307 0.000000 6 H 2.156307 3.404263 2.114610 1.105333 2.365013 7 C 3.801624 3.196847 3.769803 4.046580 4.627989 8 H 4.566958 3.700615 4.610978 4.949885 5.398052 9 H 3.205677 2.669573 3.832187 3.730548 3.851773 10 C 4.046576 3.769793 3.196863 3.801641 4.955310 11 H 4.949883 4.610966 3.700639 4.566980 5.923279 12 H 3.730553 3.832187 2.669585 3.205699 4.558135 13 H 3.474736 4.105375 1.097730 2.129992 4.286254 14 H 2.129992 1.097730 4.105375 3.474736 2.464553 15 H 2.794245 2.807308 1.098472 2.143200 3.866648 16 H 2.143200 1.098472 2.807308 2.794245 3.115428 6 7 8 9 10 6 H 0.000000 7 C 4.955322 0.000000 8 H 5.923288 1.098690 0.000000 9 H 4.558136 1.099639 1.850526 0.000000 10 C 4.628018 1.326312 2.131136 2.130859 0.000000 11 H 5.398087 2.131136 2.514206 3.120814 1.098690 12 H 3.851811 2.130859 3.120814 2.511741 1.099639 13 H 2.464553 4.521036 5.378381 4.698462 3.680084 14 H 4.286254 3.680053 3.981573 3.002415 4.521014 15 H 3.115428 3.176751 3.844090 3.463358 2.673999 16 H 3.866648 2.674006 3.033324 2.534646 3.176754 11 12 13 14 15 11 H 0.000000 12 H 1.850526 0.000000 13 H 3.981616 3.002440 0.000000 14 H 5.378356 4.698454 5.199953 0.000000 15 H 3.033323 2.534628 1.852029 3.868121 0.000000 16 H 3.844085 3.463365 3.868121 1.852029 2.217779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070404 2.0894501 1.5309417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7650595710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000271 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762676317964E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567626 0.000026937 0.000176321 2 6 0.000303765 -0.000031760 -0.000214505 3 6 0.000303737 0.000031894 -0.000214498 4 6 0.000567628 -0.000026703 0.000176325 5 1 0.000052548 -0.000006119 0.000056576 6 1 0.000052547 0.000006138 0.000056574 7 6 -0.000832969 0.000248520 0.000053687 8 1 0.000088588 -0.000145975 -0.000301492 9 1 -0.000226180 -0.000140076 0.000299369 10 6 -0.000832871 -0.000248872 0.000053670 11 1 0.000088533 0.000146011 -0.000301498 12 1 -0.000226233 0.000139983 0.000299364 13 1 0.000023998 0.000001688 -0.000015875 14 1 0.000024000 -0.000001677 -0.000015876 15 1 0.000022640 -0.000003688 -0.000054070 16 1 0.000022642 0.000003701 -0.000054072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832969 RMS 0.000253519 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 = 0.197096526 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47503 # 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 1.592083 0.725048 -0.177579 2 6 0 0.752483 1.504825 0.508070 3 6 0 0.753112 -1.504526 0.508052 4 6 0 1.592391 -0.724390 -0.177582 5 1 0 2.372743 1.183025 -0.812067 6 1 0 2.373253 -1.182033 -0.812062 7 6 0 -2.233932 0.662688 -0.340760 8 1 0 -2.971950 1.256518 0.215791 9 1 0 -1.491199 1.255469 -0.894161 10 6 0 -2.233666 -0.663599 -0.340761 11 1 0 -2.971446 -1.257725 0.215789 12 1 0 -1.490696 -1.256082 -0.894163 13 1 0 0.812342 -2.599762 0.463796 14 1 0 0.811248 2.600086 0.463819 15 1 0 -0.046378 -1.108771 1.149019 16 1 0 -0.046829 1.108727 1.149047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335326 0.000000 3 C 2.478904 3.009351 0.000000 4 C 1.449439 2.478904 1.335325 0.000000 5 H 1.105327 2.114606 3.404239 2.156328 0.000000 6 H 2.156328 3.404239 2.114606 1.105327 2.365057 7 C 3.830001 3.216890 3.786783 4.073249 4.659864 8 H 4.611680 3.744126 4.645951 4.991186 5.443127 9 H 3.209589 2.657544 3.823703 3.733879 3.865492 10 C 4.073245 3.786774 3.216906 3.830017 4.985093 11 H 4.991185 4.645940 3.744150 4.611702 5.964403 12 H 3.733885 3.823704 2.657556 3.209611 4.569697 13 H 3.474726 4.105262 1.097729 2.129991 4.286275 14 H 2.129991 1.097729 4.105262 3.474726 2.464592 15 H 2.794156 2.807111 1.098474 2.143170 3.866565 16 H 2.143170 1.098474 2.807111 2.794156 3.115416 6 7 8 9 10 6 H 0.000000 7 C 4.985105 0.000000 8 H 5.964411 1.098660 0.000000 9 H 4.569698 1.099679 1.850572 0.000000 10 C 4.659893 1.326287 2.131117 2.130806 0.000000 11 H 5.443162 2.131117 2.514243 3.120780 1.098660 12 H 3.865530 2.130805 3.120780 2.511551 1.099679 13 H 2.464592 4.535491 5.408629 4.691818 3.697865 14 H 4.286275 3.697834 4.022348 2.992218 4.535470 15 H 3.115416 3.184792 3.876142 3.442633 2.683627 16 H 3.866565 2.683634 3.073945 2.506479 3.184795 11 12 13 14 15 11 H 0.000000 12 H 1.850572 0.000000 13 H 4.022390 2.992242 0.000000 14 H 5.408604 4.691811 5.199848 0.000000 15 H 3.073944 2.506461 1.852022 3.867898 0.000000 16 H 3.876138 3.442641 3.867898 1.852022 2.217498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194062 2.0624788 1.5149379 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6082959291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 0.000249 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761327842077E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-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 0.000535413 0.000020630 0.000153208 2 6 0.000315882 -0.000025826 -0.000171322 3 6 0.000315862 0.000025967 -0.000171311 4 6 0.000535409 -0.000020413 0.000153206 5 1 0.000049797 -0.000004584 0.000046523 6 1 0.000049792 0.000004604 0.000046522 7 6 -0.000815961 0.000232743 0.000031717 8 1 0.000091398 -0.000136779 -0.000276610 9 1 -0.000225039 -0.000130816 0.000272144 10 6 -0.000815873 -0.000233087 0.000031697 11 1 0.000091347 0.000136815 -0.000276616 12 1 -0.000225088 0.000130723 0.000272139 13 1 0.000025181 0.000001409 -0.000012739 14 1 0.000025185 -0.000001398 -0.000012739 15 1 0.000023348 -0.000002453 -0.000042909 16 1 0.000023345 0.000002464 -0.000042910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815961 RMS 0.000242777 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 = 0.194814005 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72442 # 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 1.603455 0.725059 -0.174753 2 6 0 0.759135 1.504747 0.505137 3 6 0 0.759764 -1.504445 0.505119 4 6 0 1.603763 -0.724396 -0.174756 5 1 0 2.388203 1.183061 -0.804148 6 1 0 2.388712 -1.182063 -0.804143 7 6 0 -2.251139 0.662672 -0.340460 8 1 0 -3.007069 1.256518 0.191433 9 1 0 -1.490817 1.255391 -0.869575 10 6 0 -2.250873 -0.663590 -0.340461 11 1 0 -3.006565 -1.257740 0.191430 12 1 0 -1.490314 -1.256002 -0.869578 13 1 0 0.818874 -2.599689 0.460925 14 1 0 0.817780 2.600016 0.460948 15 1 0 -0.043368 -1.108593 1.141448 16 1 0 -0.043821 1.108551 1.141476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478857 3.009192 0.000000 4 C 1.449455 2.478857 1.335305 0.000000 5 H 1.105320 2.114609 3.404216 2.156357 0.000000 6 H 2.156357 3.404216 2.114609 1.105320 2.365125 7 C 3.858659 3.238189 3.804856 4.100205 4.691408 8 H 4.655478 3.787389 4.680849 5.031688 5.486851 9 H 3.215361 2.648451 3.817275 3.738817 3.880246 10 C 4.100201 3.804848 3.238205 3.858675 5.014594 11 H 5.031687 4.680838 3.787412 4.655499 6.004349 12 H 3.738822 3.817276 2.648464 3.215383 4.582162 13 H 3.474709 4.105109 1.097728 2.129992 4.286304 14 H 2.129992 1.097728 4.105109 3.474709 2.464641 15 H 2.794046 2.806858 1.098470 2.143139 3.866467 16 H 2.143139 1.098470 2.806858 2.794046 3.115404 6 7 8 9 10 6 H 0.000000 7 C 5.014606 0.000000 8 H 6.004357 1.098633 0.000000 9 H 4.582162 1.099712 1.850611 0.000000 10 C 4.691436 1.326262 2.131094 2.130759 0.000000 11 H 5.486885 2.131094 2.514259 3.120745 1.098633 12 H 3.880283 2.130759 3.120745 2.511393 1.099712 13 H 2.464641 4.550845 5.438823 4.686847 3.716725 14 H 4.286304 3.716695 4.062892 2.984615 4.550825 15 H 3.115404 3.194946 3.908939 3.424579 2.695767 16 H 3.866467 2.695774 3.115335 2.481871 3.194950 11 12 13 14 15 11 H 0.000000 12 H 1.850611 0.000000 13 H 4.062934 2.984640 0.000000 14 H 5.438799 4.686841 5.199705 0.000000 15 H 3.115335 2.481856 1.852010 3.867614 0.000000 16 H 3.908935 3.424587 3.867614 1.852010 2.217145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306143 2.0352165 1.4988974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4445390330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000395 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760046199339E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=2.84D-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 0.000503498 0.000015296 0.000131783 2 6 0.000322572 -0.000020687 -0.000133473 3 6 0.000322548 0.000020829 -0.000133469 4 6 0.000503497 -0.000015089 0.000131787 5 1 0.000046987 -0.000003317 0.000037737 6 1 0.000046987 0.000003334 0.000037737 7 6 -0.000793514 0.000218322 0.000013184 8 1 0.000093080 -0.000128171 -0.000253928 9 1 -0.000222321 -0.000122589 0.000248028 10 6 -0.000793428 -0.000218657 0.000013167 11 1 0.000093033 0.000128210 -0.000253933 12 1 -0.000222366 0.000122496 0.000248023 13 1 0.000025916 0.000001166 -0.000009956 14 1 0.000025918 -0.000001155 -0.000009958 15 1 0.000023796 -0.000001511 -0.000033364 16 1 0.000023799 0.000001524 -0.000033365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793514 RMS 0.000232069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191841274 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97383 # 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 1.614632 0.725069 -0.172183 2 6 0 0.766295 1.504654 0.502773 3 6 0 0.766923 -1.504349 0.502755 4 6 0 1.614939 -0.724402 -0.172187 5 1 0 2.402813 1.183107 -0.797237 6 1 0 2.403323 -1.182103 -0.797232 7 6 0 -2.268671 0.662657 -0.340491 8 1 0 -3.041297 1.256513 0.166793 9 1 0 -1.491936 1.255322 -0.845337 10 6 0 -2.268405 -0.663582 -0.340493 11 1 0 -3.040794 -1.257750 0.166789 12 1 0 -1.491433 -1.255935 -0.845341 13 1 0 0.825881 -2.599601 0.458600 14 1 0 0.824789 2.599931 0.458623 15 1 0 -0.039211 -1.108389 1.135195 16 1 0 -0.039662 1.108350 1.135222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 3.009002 0.000000 4 C 1.449471 2.478801 1.335288 0.000000 5 H 1.105315 2.114618 3.404194 2.156391 0.000000 6 H 2.156391 3.404194 2.114618 1.105315 2.365210 7 C 3.887450 3.260533 3.823848 4.127310 4.722526 8 H 4.698406 3.830433 4.715694 5.071437 5.529293 9 H 3.222587 2.641813 3.812556 3.745012 3.895716 10 C 4.127307 3.823840 3.260548 3.887466 5.043725 11 H 5.071436 4.715684 3.830456 4.698426 6.043177 12 H 3.745018 3.812557 2.641826 3.222609 4.595258 13 H 3.474686 4.104925 1.097726 2.129994 4.286341 14 H 2.129994 1.097726 4.104925 3.474686 2.464698 15 H 2.793923 2.806562 1.098461 2.143106 3.866359 16 H 2.143106 1.098461 2.806562 2.793923 3.115394 6 7 8 9 10 6 H 0.000000 7 C 5.043737 0.000000 8 H 6.043185 1.098615 0.000000 9 H 4.595258 1.099745 1.850656 0.000000 10 C 4.722554 1.326239 2.131072 2.130719 0.000000 11 H 5.529327 2.131072 2.514263 3.120719 1.098615 12 H 3.895752 2.130719 3.120719 2.511257 1.099745 13 H 2.464698 4.566960 5.468989 4.683264 3.736486 14 H 4.286341 3.736457 4.103237 2.979177 4.566941 15 H 3.115394 3.206984 3.942473 3.408819 2.710132 16 H 3.866359 2.710139 3.157471 2.460349 3.206988 11 12 13 14 15 11 H 0.000000 12 H 1.850656 0.000000 13 H 4.103278 2.979202 0.000000 14 H 5.468966 4.683258 5.199532 0.000000 15 H 3.157470 2.460333 1.851993 3.867284 0.000000 16 H 3.942471 3.408828 3.867284 1.851992 2.216740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407310 2.0078863 1.4829139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2754982324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758827794855E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471831 0.000010976 0.000112224 2 6 0.000324430 -0.000016347 -0.000101228 3 6 0.000324412 0.000016492 -0.000101220 4 6 0.000471825 -0.000010785 0.000112225 5 1 0.000044063 -0.000002304 0.000030178 6 1 0.000044058 0.000002322 0.000030178 7 6 -0.000766185 0.000208310 -0.000001491 8 1 0.000097014 -0.000122054 -0.000236137 9 1 -0.000221388 -0.000117027 0.000229341 10 6 -0.000766104 -0.000208634 -0.000001507 11 1 0.000096969 0.000122094 -0.000236142 12 1 -0.000221431 0.000116934 0.000229336 13 1 0.000026199 0.000000955 -0.000007611 14 1 0.000026203 -0.000000944 -0.000007610 15 1 0.000024053 -0.000000799 -0.000025267 16 1 0.000024050 0.000000810 -0.000025268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766185 RMS 0.000221898 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 = 0.191297396 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22324 # 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 1.625580 0.725078 -0.169875 2 6 0 0.773881 1.504550 0.500936 3 6 0 0.774509 -1.504242 0.500917 4 6 0 1.625887 -0.724407 -0.169879 5 1 0 2.416584 1.183159 -0.791312 6 1 0 2.417092 -1.182150 -0.791308 7 6 0 -2.286418 0.662642 -0.340807 8 1 0 -3.074766 1.256506 0.141655 9 1 0 -1.494198 1.255260 -0.821132 10 6 0 -2.286152 -0.663575 -0.340809 11 1 0 -3.074262 -1.257757 0.141651 12 1 0 -1.493694 -1.255873 -0.821137 13 1 0 0.833281 -2.599503 0.456767 14 1 0 0.832190 2.599836 0.456790 15 1 0 -0.034023 -1.108171 1.130196 16 1 0 -0.034475 1.108134 1.130223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 3.008792 0.000000 4 C 1.449485 2.478740 1.335273 0.000000 5 H 1.105309 2.114632 3.404173 2.156430 0.000000 6 H 2.156430 3.404173 2.114632 1.105309 2.365309 7 C 3.916228 3.283712 3.843586 4.154425 4.753117 8 H 4.740540 3.873331 4.750549 5.110500 5.570524 9 H 3.230826 2.637080 3.809159 3.752084 3.911560 10 C 4.154422 3.843579 3.283728 3.916243 5.072386 11 H 5.110499 4.750540 3.873353 4.740560 6.080944 12 H 3.752090 3.809161 2.637093 3.230848 4.608692 13 H 3.474659 4.104720 1.097725 2.129998 4.286383 14 H 2.129998 1.097725 4.104720 3.474659 2.464759 15 H 2.793791 2.806240 1.098448 2.143075 3.866246 16 H 2.143075 1.098448 2.806240 2.793791 3.115384 6 7 8 9 10 6 H 0.000000 7 C 5.072397 0.000000 8 H 6.080951 1.098607 0.000000 9 H 4.608692 1.099782 1.850718 0.000000 10 C 4.753143 1.326217 2.131055 2.130687 0.000000 11 H 5.570556 2.131055 2.514263 3.120706 1.098607 12 H 3.911595 2.130687 3.120706 2.511133 1.099782 13 H 2.464759 4.583692 5.499176 4.680745 3.756968 14 H 4.286383 3.756939 4.143446 2.975407 4.583674 15 H 3.115384 3.220700 3.976811 3.394937 2.726464 16 H 3.866246 2.726470 3.200415 2.441357 3.220705 11 12 13 14 15 11 H 0.000000 12 H 1.850718 0.000000 13 H 4.143486 2.975432 0.000000 14 H 5.499154 4.680739 5.199339 0.000000 15 H 3.200414 2.441343 1.851970 3.866925 0.000000 16 H 3.976810 3.394946 3.866925 1.851970 2.216304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498331 1.9806926 1.4670735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1029156054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000380 0.000000 -0.000053 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) = 0.757669137623E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=2.97D-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 0.000440433 0.000007542 0.000094236 2 6 0.000322635 -0.000012681 -0.000073668 3 6 0.000322612 0.000012822 -0.000073666 4 6 0.000440429 -0.000007361 0.000094239 5 1 0.000041015 -0.000001505 0.000023625 6 1 0.000041016 0.000001520 0.000023625 7 6 -0.000735280 0.000203811 -0.000012791 8 1 0.000105022 -0.000119143 -0.000223676 9 1 -0.000224116 -0.000114668 0.000216257 10 6 -0.000735197 -0.000204122 -0.000012803 11 1 0.000104979 0.000119186 -0.000223680 12 1 -0.000224158 0.000114575 0.000216254 13 1 0.000026131 0.000000774 -0.000005641 14 1 0.000026132 -0.000000763 -0.000005643 15 1 0.000024172 -0.000000249 -0.000018334 16 1 0.000024176 0.000000261 -0.000018334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735280 RMS 0.000212545 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 = 0.195001981 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47267 # 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 1.636263 0.725087 -0.167839 2 6 0 0.781828 1.504440 0.499597 3 6 0 0.782456 -1.504129 0.499578 4 6 0 1.636570 -0.724411 -0.167842 5 1 0 2.429503 1.183216 -0.786375 6 1 0 2.430011 -1.182202 -0.786370 7 6 0 -2.304280 0.662628 -0.341369 8 1 0 -3.107579 1.256500 0.115764 9 1 0 -1.497303 1.255198 -0.796629 10 6 0 -2.304014 -0.663568 -0.341372 11 1 0 -3.107074 -1.257764 0.115759 12 1 0 -1.496800 -1.255813 -0.796634 13 1 0 0.841005 -2.599399 0.455386 14 1 0 0.839914 2.599735 0.455408 15 1 0 -0.027886 -1.107945 1.126423 16 1 0 -0.028337 1.107912 1.126451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478677 3.008569 0.000000 4 C 1.449499 2.478677 1.335260 0.000000 5 H 1.105305 2.114649 3.404154 2.156471 0.000000 6 H 2.156471 3.404154 2.114649 1.105305 2.365418 7 C 3.944857 3.307558 3.863932 4.181422 4.783069 8 H 4.781931 3.916158 4.785473 5.148921 5.610570 9 H 3.239696 2.633774 3.806749 3.759705 3.927479 10 C 4.181419 3.863925 3.307573 3.944872 5.100473 11 H 5.148920 4.785464 3.916179 4.781951 6.117673 12 H 3.759711 3.806752 2.633787 3.239718 4.622209 13 H 3.474630 4.104504 1.097724 2.130003 4.286429 14 H 2.130003 1.097724 4.104504 3.474630 2.464822 15 H 2.793657 2.805906 1.098431 2.143043 3.866132 16 H 2.143043 1.098431 2.805906 2.793657 3.115374 6 7 8 9 10 6 H 0.000000 7 C 5.100484 0.000000 8 H 6.117681 1.098610 0.000000 9 H 4.622210 1.099824 1.850797 0.000000 10 C 4.783096 1.326196 2.131044 2.130659 0.000000 11 H 5.610603 2.131044 2.514264 3.120704 1.098610 12 H 3.927514 2.130659 3.120704 2.511011 1.099824 13 H 2.464822 4.600919 5.529431 4.679011 3.778017 14 H 4.286429 3.777988 4.183579 2.972871 4.600901 15 H 3.115374 3.235941 4.012049 3.382568 2.744568 16 H 3.866133 2.744575 3.244271 2.424416 3.235947 11 12 13 14 15 11 H 0.000000 12 H 1.850797 0.000000 13 H 4.183618 2.972896 0.000000 14 H 5.529410 4.679005 5.199134 0.000000 15 H 3.244270 2.424401 1.851944 3.866553 0.000000 16 H 4.012050 3.382578 3.866553 1.851944 2.215857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579733 1.9537994 1.4514476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9282733544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000371 0.000000 -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) = 0.756567002138E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-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 0.000409384 0.000004804 0.000077452 2 6 0.000318350 -0.000009574 -0.000049611 3 6 0.000318334 0.000009716 -0.000049605 4 6 0.000409376 -0.000004638 0.000077454 5 1 0.000037846 -0.000000875 0.000017839 6 1 0.000037843 0.000000890 0.000017839 7 6 -0.000702126 0.000204627 -0.000021511 8 1 0.000117620 -0.000119356 -0.000215698 9 1 -0.000231132 -0.000115354 0.000207791 10 6 -0.000702044 -0.000204923 -0.000021526 11 1 0.000117576 0.000119404 -0.000215702 12 1 -0.000231175 0.000115257 0.000207787 13 1 0.000025814 0.000000619 -0.000003952 14 1 0.000025817 -0.000000608 -0.000003952 15 1 0.000024259 0.000000168 -0.000012302 16 1 0.000024258 -0.000000157 -0.000012303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702126 RMS 0.000204176 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 = 0.203839097 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72210 # 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 1.646643 0.725096 -0.166091 2 6 0 0.790092 1.504329 0.498745 3 6 0 0.790718 -1.504014 0.498727 4 6 0 1.646949 -0.724415 -0.166094 5 1 0 2.441538 1.183275 -0.782453 6 1 0 2.442046 -1.182257 -0.782448 7 6 0 -2.322178 0.662615 -0.342151 8 1 0 -3.139789 1.256497 0.088872 9 1 0 -1.501038 1.255135 -0.771532 10 6 0 -2.321912 -0.663562 -0.342154 11 1 0 -3.139285 -1.257775 0.088866 12 1 0 -1.500535 -1.255751 -0.771538 13 1 0 0.849002 -2.599293 0.454435 14 1 0 0.847912 2.599633 0.454457 15 1 0 -0.020845 -1.107721 1.123884 16 1 0 -0.021296 1.107690 1.123911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 3.008342 0.000000 4 C 1.449511 2.478612 1.335250 0.000000 5 H 1.105300 2.114668 3.404137 2.156514 0.000000 6 H 2.156514 3.404137 2.114668 1.105300 2.365532 7 C 3.973216 3.331938 3.884775 4.208185 4.812270 8 H 4.822585 3.958962 4.820507 5.186703 5.649406 9 H 3.248907 2.631535 3.805077 3.767625 3.943246 10 C 4.208182 3.884769 3.331953 3.973230 5.127877 11 H 5.186702 4.820499 3.958983 4.822604 6.153333 12 H 3.767631 3.805079 2.631549 3.248928 4.635613 13 H 3.474600 4.104284 1.097723 2.130010 4.286477 14 H 2.130010 1.097723 4.104284 3.474600 2.464885 15 H 2.793522 2.805569 1.098410 2.143013 3.866020 16 H 2.143013 1.098410 2.805569 2.793522 3.115363 6 7 8 9 10 6 H 0.000000 7 C 5.127888 0.000000 8 H 6.153340 1.098620 0.000000 9 H 4.635613 1.099872 1.850892 0.000000 10 C 4.812296 1.326177 2.131041 2.130633 0.000000 11 H 5.649437 2.131041 2.514272 3.120713 1.098620 12 H 3.943280 2.130633 3.120713 2.510886 1.099872 13 H 2.464885 4.618547 5.559785 4.677852 3.799513 14 H 4.286477 3.799486 4.223674 2.971244 4.618530 15 H 3.115363 3.252611 4.048282 3.371447 2.764318 16 H 3.866020 2.764324 3.289141 2.409166 3.252617 11 12 13 14 15 11 H 0.000000 12 H 1.850892 0.000000 13 H 4.223712 2.971269 0.000000 14 H 5.559765 4.677847 5.198926 0.000000 15 H 3.289140 2.409153 1.851914 3.866179 0.000000 16 H 4.048283 3.371458 3.866179 1.851914 2.215411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651678 1.9273326 1.4360946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7527316449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000360 0.000000 -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) = 0.755518351014E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-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 0.000378714 0.000002646 0.000061561 2 6 0.000312511 -0.000006985 -0.000028043 3 6 0.000312492 0.000007122 -0.000028044 4 6 0.000378711 -0.000002491 0.000061566 5 1 0.000034532 -0.000000393 0.000012664 6 1 0.000034533 0.000000406 0.000012667 7 6 -0.000667740 0.000210048 -0.000028384 8 1 0.000134641 -0.000122278 -0.000210937 9 1 -0.000242386 -0.000118656 0.000202611 10 6 -0.000667654 -0.000210330 -0.000028397 11 1 0.000134596 0.000122334 -0.000210941 12 1 -0.000242430 0.000118555 0.000202608 13 1 0.000025340 0.000000490 -0.000002449 14 1 0.000025340 -0.000000479 -0.000002452 15 1 0.000024398 0.000000468 -0.000007016 16 1 0.000024402 -0.000000456 -0.000007014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667740 RMS 0.000196916 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 = 0.217781024 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97153 # 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 1.656679 0.725103 -0.164652 2 6 0 0.798638 1.504218 0.498384 3 6 0 0.799265 -1.503899 0.498366 4 6 0 1.656985 -0.724419 -0.164654 5 1 0 2.452639 1.183336 -0.779591 6 1 0 2.453148 -1.182313 -0.779585 7 6 0 -2.340040 0.662602 -0.343137 8 1 0 -3.171394 1.256500 0.060767 9 1 0 -1.505268 1.255066 -0.745600 10 6 0 -2.339774 -0.663557 -0.343140 11 1 0 -3.170889 -1.257791 0.060761 12 1 0 -1.504764 -1.255684 -0.745607 13 1 0 0.857239 -2.599187 0.453912 14 1 0 0.856149 2.599531 0.453934 15 1 0 -0.012923 -1.107500 1.122604 16 1 0 -0.013373 1.107474 1.122632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 3.008116 0.000000 4 C 1.449522 2.478548 1.335241 0.000000 5 H 1.105297 2.114688 3.404123 2.156558 0.000000 6 H 2.156558 3.404123 2.114688 1.105297 2.365649 7 C 4.001191 3.356751 3.906033 4.234607 4.840603 8 H 4.862457 4.001754 4.855659 5.223801 5.686942 9 H 3.258262 2.630125 3.803973 3.775673 3.958703 10 C 4.234604 3.906027 3.356765 4.001206 5.154487 11 H 5.223801 4.855652 4.001774 4.862476 6.187840 12 H 3.775679 3.803976 2.630139 3.258283 4.648765 13 H 3.474569 4.104064 1.097722 2.130017 4.286527 14 H 2.130017 1.097722 4.104064 3.474569 2.464948 15 H 2.793391 2.805237 1.098387 2.142984 3.865912 16 H 2.142984 1.098387 2.805237 2.793391 3.115353 6 7 8 9 10 6 H 0.000000 7 C 5.154498 0.000000 8 H 6.187849 1.098637 0.000000 9 H 4.648766 1.099925 1.851002 0.000000 10 C 4.840629 1.326159 2.131045 2.130608 0.000000 11 H 5.686974 2.131045 2.514291 3.120731 1.098637 12 H 3.958738 2.130608 3.120731 2.510750 1.099925 13 H 2.464948 4.636502 5.590239 4.677129 3.821367 14 H 4.286527 3.821340 4.263733 2.970313 4.636485 15 H 3.115353 3.270647 4.085576 3.361398 2.785629 16 H 3.865912 2.785636 3.335096 2.395376 3.270655 11 12 13 14 15 11 H 0.000000 12 H 1.851001 0.000000 13 H 4.263769 2.970338 0.000000 14 H 5.590220 4.677124 5.198718 0.000000 15 H 3.335093 2.395362 1.851880 3.865810 0.000000 16 H 4.085579 3.361410 3.865810 1.851880 2.214974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714004 1.9013890 1.4210637 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5771857592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754520299609E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348446 0.000001032 0.000046447 2 6 0.000305695 -0.000004944 -0.000008391 3 6 0.000305682 0.000005078 -0.000008386 4 6 0.000348441 -0.000000890 0.000046451 5 1 0.000031034 -0.000000052 0.000008037 6 1 0.000031031 0.000000065 0.000008037 7 6 -0.000632743 0.000219270 -0.000033915 8 1 0.000155668 -0.000127437 -0.000208139 9 1 -0.000257547 -0.000124114 0.000199445 10 6 -0.000632660 -0.000219536 -0.000033933 11 1 0.000155620 0.000127503 -0.000208144 12 1 -0.000257592 0.000124005 0.000199442 13 1 0.000024761 0.000000392 -0.000001069 14 1 0.000024763 -0.000000381 -0.000001069 15 1 0.000024701 0.000000642 -0.000002407 16 1 0.000024701 -0.000000632 -0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632743 RMS 0.000190862 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 = 0.236557108 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22096 # 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 1.666328 0.725110 -0.163542 2 6 0 0.807445 1.504109 0.498524 3 6 0 0.808071 -1.503786 0.498506 4 6 0 1.666634 -0.724422 -0.163545 5 1 0 2.462751 1.183397 -0.777837 6 1 0 2.463259 -1.182370 -0.777831 7 6 0 -2.357804 0.662590 -0.344314 8 1 0 -3.202338 1.256511 0.031278 9 1 0 -1.509923 1.254990 -0.718643 10 6 0 -2.357538 -0.663553 -0.344318 11 1 0 -3.201833 -1.257815 0.031271 12 1 0 -1.509419 -1.255610 -0.718651 13 1 0 0.865691 -2.599083 0.453825 14 1 0 0.864601 2.599430 0.453847 15 1 0 -0.004129 -1.107288 1.122620 16 1 0 -0.004579 1.107265 1.122648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 3.007895 0.000000 4 C 1.449533 2.478486 1.335234 0.000000 5 H 1.105294 2.114708 3.404111 2.156602 0.000000 6 H 2.156602 3.404111 2.114708 1.105294 2.365768 7 C 4.028675 3.381912 3.927632 4.260585 4.867949 8 H 4.901454 4.044500 4.890902 5.260128 5.723045 9 H 3.267641 2.629400 3.803339 3.783744 3.973759 10 C 4.260582 3.927627 3.381925 4.028690 5.180188 11 H 5.260127 4.890895 4.044520 4.901473 6.221068 12 H 3.783750 3.803343 2.629414 3.267662 4.661587 13 H 3.474539 4.103848 1.097721 2.130026 4.286578 14 H 2.130026 1.097721 4.103848 3.474539 2.465010 15 H 2.793264 2.804913 1.098361 2.142955 3.865808 16 H 2.142955 1.098361 2.804913 2.793264 3.115342 6 7 8 9 10 6 H 0.000000 7 C 5.180199 0.000000 8 H 6.221076 1.098658 0.000000 9 H 4.661587 1.099983 1.851123 0.000000 10 C 4.867975 1.326143 2.131057 2.130581 0.000000 11 H 5.723077 2.131057 2.514325 3.120756 1.098658 12 H 3.973793 2.130581 3.120756 2.510600 1.099983 13 H 2.465010 4.654724 5.620766 4.676761 3.843502 14 H 4.286578 3.843476 4.303719 2.969952 4.654708 15 H 3.115342 3.290007 4.123968 3.352316 2.808441 16 H 3.865808 2.808448 3.382163 2.382905 3.290015 11 12 13 14 15 11 H 0.000000 12 H 1.851122 0.000000 13 H 4.303755 2.969977 0.000000 14 H 5.620747 4.676757 5.198513 0.000000 15 H 3.382161 2.382892 1.851844 3.865450 0.000000 16 H 4.123972 3.352328 3.865450 1.851844 2.214553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766341 1.8760478 1.4063986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4023506993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\IRC_Cycloaddition_Butadiene_Ethene.chk" B after Tr= -0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753570187423E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-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 0.000318562 0.000000000 0.000032153 2 6 0.000298206 -0.000003541 0.000009560 3 6 0.000298190 0.000003670 0.000009558 4 6 0.000318560 0.000000131 0.000032161 5 1 0.000027293 0.000000136 0.000003977 6 1 0.000027295 -0.000000126 0.000003979 7 6 -0.000597436 0.000231563 -0.000038388 8 1 0.000180239 -0.000134410 -0.000206209 9 1 -0.000276199 -0.000131313 0.000197186 10 6 -0.000597349 -0.000231816 -0.000038401 11 1 0.000180192 0.000134486 -0.000206214 12 1 -0.000276247 0.000131197 0.000197181 13 1 0.000024106 0.000000330 0.000000225 14 1 0.000024108 -0.000000319 0.000000224 15 1 0.000025238 0.000000682 0.000001503 16 1 0.000025240 -0.000000670 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597436 RMS 0.000186083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259762566 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47038 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03630 -12.47038 2 -0.03620 -12.22096 3 -0.03610 -11.97153 4 -0.03600 -11.72210 5 -0.03589 -11.47267 6 -0.03577 -11.22324 7 -0.03565 -10.97383 8 -0.03552 -10.72442 9 -0.03539 -10.47503 10 -0.03525 -10.22564 11 -0.03510 -9.97625 12 -0.03494 -9.72683 13 -0.03478 -9.47739 14 -0.03461 -9.22795 15 -0.03444 -8.97852 16 -0.03427 -8.72908 17 -0.03409 -8.47966 18 -0.03391 -8.23023 19 -0.03372 -7.98081 20 -0.03353 -7.73138 21 -0.03333 -7.48195 22 -0.03312 -7.23252 23 -0.03291 -6.98308 24 -0.03268 -6.73364 25 -0.03245 -6.48420 26 -0.03221 -6.23477 27 -0.03195 -5.98533 28 -0.03167 -5.73589 29 -0.03139 -5.48647 30 -0.03108 -5.23705 31 -0.03074 -4.98764 32 -0.03038 -4.73825 33 -0.02998 -4.48888 34 -0.02954 -4.23952 35 -0.02904 -3.99018 36 -0.02845 -3.74084 37 -0.02777 -3.49148 38 -0.02696 -3.24211 39 -0.02599 -2.99270 40 -0.02484 -2.74328 41 -0.02347 -2.49384 42 -0.02186 -2.24439 43 -0.01996 -1.99496 44 -0.01777 -1.74553 45 -0.01526 -1.49614 46 -0.01246 -1.24677 47 -0.00941 -0.99742 48 -0.00626 -0.74809 49 -0.00328 -0.49875 50 -0.00095 -0.24941 51 0.00000 0.00000 52 -0.00116 0.24948 53 -0.00473 0.49889 54 -0.01038 0.74831 55 -0.01759 0.99772 56 -0.02588 1.24712 57 -0.03494 1.49653 58 -0.04454 1.74595 59 -0.05450 1.99538 60 -0.06464 2.24481 61 -0.07477 2.49426 62 -0.08463 2.74370 63 -0.09394 2.99315 64 -0.10233 3.24259 65 -0.10941 3.49200 66 -0.11476 3.74126 67 -0.11805 3.98932 68 -0.11953 4.22793 69 -0.12039 4.47479 70 -0.12107 4.72416 71 -0.12159 4.97362 72 -0.12199 5.22308 73 -0.12228 5.47255 74 -0.12248 5.72202 75 -0.12260 5.97151 76 -0.12265 6.22103 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666328 0.725110 -0.163542 2 6 0 0.807445 1.504109 0.498524 3 6 0 0.808071 -1.503786 0.498506 4 6 0 1.666634 -0.724422 -0.163545 5 1 0 2.462751 1.183397 -0.777837 6 1 0 2.463259 -1.182370 -0.777831 7 6 0 -2.357804 0.662590 -0.344314 8 1 0 -3.202338 1.256511 0.031278 9 1 0 -1.509923 1.254990 -0.718643 10 6 0 -2.357538 -0.663553 -0.344318 11 1 0 -3.201833 -1.257815 0.031271 12 1 0 -1.509419 -1.255610 -0.718651 13 1 0 0.865691 -2.599083 0.453825 14 1 0 0.864601 2.599430 0.453847 15 1 0 -0.004129 -1.107288 1.122620 16 1 0 -0.004579 1.107265 1.122648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 3.007895 0.000000 4 C 1.449533 2.478486 1.335234 0.000000 5 H 1.105294 2.114708 3.404111 2.156602 0.000000 6 H 2.156602 3.404111 2.114708 1.105294 2.365768 7 C 4.028675 3.381912 3.927632 4.260585 4.867949 8 H 4.901454 4.044500 4.890902 5.260128 5.723045 9 H 3.267641 2.629400 3.803339 3.783744 3.973759 10 C 4.260582 3.927627 3.381925 4.028690 5.180188 11 H 5.260127 4.890895 4.044520 4.901473 6.221068 12 H 3.783750 3.803343 2.629414 3.267662 4.661587 13 H 3.474539 4.103848 1.097721 2.130026 4.286578 14 H 2.130026 1.097721 4.103848 3.474539 2.465010 15 H 2.793264 2.804913 1.098361 2.142955 3.865808 16 H 2.142955 1.098361 2.804913 2.793264 3.115342 6 7 8 9 10 6 H 0.000000 7 C 5.180199 0.000000 8 H 6.221076 1.098658 0.000000 9 H 4.661587 1.099983 1.851123 0.000000 10 C 4.867975 1.326143 2.131057 2.130581 0.000000 11 H 5.723077 2.131057 2.514325 3.120756 1.098658 12 H 3.973793 2.130581 3.120756 2.510600 1.099983 13 H 2.465010 4.654724 5.620766 4.676761 3.843502 14 H 4.286578 3.843476 4.303719 2.969952 4.654708 15 H 3.115342 3.290007 4.123968 3.352316 2.808441 16 H 3.865808 2.808448 3.382163 2.382905 3.290015 11 12 13 14 15 11 H 0.000000 12 H 1.851122 0.000000 13 H 4.303755 2.969977 0.000000 14 H 5.620747 4.676757 5.198513 0.000000 15 H 3.382161 2.382892 1.851844 3.865450 0.000000 16 H 4.123972 3.352328 3.865450 1.851844 2.214553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766341 1.8760478 1.4063986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14470 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18717 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20791 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211368 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211368 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880663 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880663 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.222205 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892650 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.885299 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.222205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892650 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.887671 0.000000 0.000000 0.000000 14 H 0.000000 0.887671 0.000000 0.000000 15 H 0.000000 0.000000 0.883351 0.000000 16 H 0.000000 0.000000 0.000000 0.883351 Mulliken charges: 1 1 C -0.136792 2 C -0.211368 3 C -0.211368 4 C -0.136792 5 H 0.119337 6 H 0.119337 7 C -0.222205 8 H 0.107350 9 H 0.114701 10 C -0.222205 11 H 0.107350 12 H 0.114701 13 H 0.112329 14 H 0.112329 15 H 0.116649 16 H 0.116649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017455 2 C 0.017609 3 C 0.017609 4 C -0.017455 7 C -0.000154 10 C -0.000154 APT charges: 1 1 C -0.136792 2 C -0.211368 3 C -0.211368 4 C -0.136792 5 H 0.119337 6 H 0.119337 7 C -0.222205 8 H 0.107350 9 H 0.114701 10 C -0.222205 11 H 0.107350 12 H 0.114701 13 H 0.112329 14 H 0.112329 15 H 0.116649 16 H 0.116649 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017455 2 C 0.017609 3 C 0.017609 4 C -0.017455 7 C -0.000154 10 C -0.000154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= 0.0306 Tot= 0.0349 N-N= 1.314023506993D+02 E-N=-2.188054239092D+02 KE=-2.116755429518D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.744 -0.005 56.941 -16.264 -0.003 19.311 This type of calculation cannot be archived. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 16:29:08 2016.