Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12304. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=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 2.0238 -0.70213 -0.70297 C 1.09461 -1.35477 0.09989 C 0.70321 -0.77174 1.43375 C 0.70282 0.76923 1.43507 C 1.09348 1.3548 0.10208 C 2.02328 0.70423 -0.70181 H 2.61868 -1.2464 -1.42952 H 0.93543 -2.42855 0.00594 H -0.28814 -1.16214 1.74003 H -0.28855 1.15858 1.74253 H 0.93361 2.42866 0.01008 H 2.61778 1.25016 -1.42741 C -0.62818 -0.69981 -0.99682 O -1.69694 -1.16504 -0.19928 C -2.36122 -0.00043 0.35913 C -0.62829 0.70104 -0.99589 H -3.40318 -0.00053 0.01224 H -2.2182 -0.00089 1.44735 O -1.69751 1.16502 -0.19816 H 1.42167 1.14047 2.19523 H 1.42189 -1.14395 2.19358 H -0.36805 -1.41544 -1.7534 H -0.3684 1.41761 -1.75169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 2.023797 -0.702134 -0.702971 2 6 0 1.094613 -1.354769 0.099890 3 6 0 0.703213 -0.771737 1.433749 4 6 0 0.702824 0.769227 1.435070 5 6 0 1.093478 1.354801 0.102077 6 6 0 2.023279 0.704234 -0.701806 7 1 0 2.618676 -1.246398 -1.429521 8 1 0 0.935431 -2.428548 0.005941 9 1 0 -0.288137 -1.162144 1.740026 10 1 0 -0.288548 1.158581 1.742534 11 1 0 0.933614 2.428657 0.010080 12 1 0 2.617782 1.250161 -1.427406 13 6 0 -0.628180 -0.699810 -0.996819 14 8 0 -1.696939 -1.165037 -0.199279 15 6 0 -2.361221 -0.000428 0.359129 16 6 0 -0.628292 0.701043 -0.995888 17 1 0 -3.403183 -0.000525 0.012239 18 1 0 -2.218201 -0.000886 1.447350 19 8 0 -1.697513 1.165019 -0.198164 20 1 0 1.421672 1.140468 2.195228 21 1 0 1.421888 -1.143948 2.193584 22 1 0 -0.368051 -1.415443 -1.753396 23 1 0 -0.368395 1.417614 -1.751690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.512839 1.507415 0.000000 4 C 2.912231 2.539205 1.540965 0.000000 5 C 2.396785 2.709571 2.539256 1.507441 0.000000 6 C 1.406369 2.396796 2.912329 2.512780 1.390682 7 H 1.085348 2.161853 3.477444 3.992382 3.382049 8 H 2.160463 1.089572 2.199451 3.510311 3.787869 9 H 3.394832 2.153868 1.108602 2.192076 3.305563 10 H 3.845737 3.305804 2.192046 1.108580 2.153972 11 H 3.390987 3.787915 3.510333 2.199447 1.089581 12 H 2.165428 3.382061 3.992475 3.477374 2.161890 13 C 2.668208 2.144705 2.772263 3.137471 2.897086 14 O 3.783102 2.813941 2.929538 3.488744 3.771846 15 C 4.566052 3.720784 3.337736 3.337423 3.719901 16 C 3.014678 2.897498 3.137694 2.772377 2.144159 17 H 5.518686 4.698066 4.413383 4.413192 4.697333 18 H 4.807304 3.824053 3.021433 3.020863 3.822939 19 O 4.193953 3.772815 3.489649 2.930140 2.813502 20 H 3.486731 3.274693 2.180037 1.110136 2.129538 21 H 2.991241 2.129580 1.110128 2.180054 3.275057 22 H 2.707977 2.361723 3.423428 4.010720 3.640481 23 H 3.363886 3.640721 4.011063 3.423939 2.361667 6 7 8 9 10 6 C 0.000000 7 H 2.165417 0.000000 8 H 3.390965 2.508255 0.000000 9 H 3.845589 4.301475 2.471426 0.000000 10 H 3.394963 4.929281 4.169098 2.320726 0.000000 11 H 2.160506 4.291610 4.857207 4.168842 2.471471 12 H 1.085341 2.496560 4.291583 4.929118 4.301588 13 C 3.014732 3.320853 2.537507 2.796373 3.327615 14 O 4.193653 4.488279 2.927106 2.397005 3.339671 15 C 4.565739 5.436091 4.109553 2.748479 2.748288 16 C 2.667831 3.810953 3.639125 3.327521 2.797092 17 H 5.518427 6.316143 4.971811 3.746748 3.746785 18 H 4.806893 5.763945 4.232800 2.271415 2.270475 19 O 3.782892 5.095160 4.459571 3.340450 2.398235 20 H 2.990825 4.502083 4.215126 2.903907 1.769212 21 H 3.487224 3.817026 2.583141 1.769246 2.903563 22 H 3.364124 3.008988 2.412616 3.503505 4.342056 23 H 2.707632 4.015389 4.425177 4.342082 3.504722 11 12 13 14 15 11 H 0.000000 12 H 2.508314 0.000000 13 C 3.638729 3.811045 0.000000 14 O 4.458506 5.094928 1.412357 0.000000 15 C 4.108312 5.435637 2.308931 1.452379 0.000000 16 C 2.536961 3.320352 1.400853 2.293218 2.308934 17 H 4.970788 6.315759 3.034442 2.076559 1.098188 18 H 4.231118 5.763339 2.998437 2.082870 1.097579 19 O 2.926256 4.487767 2.293231 2.330056 1.452360 20 H 2.583119 3.816568 4.216359 4.557933 4.356969 21 H 4.215401 4.502609 3.818208 3.931071 4.357152 22 H 4.425074 4.015833 1.073409 2.060079 3.230752 23 H 2.412731 3.008397 2.262919 3.293189 3.230752 16 17 18 19 20 16 C 0.000000 17 H 3.034557 0.000000 18 H 2.998321 1.861109 0.000000 19 O 1.412399 2.076553 2.082827 0.000000 20 H 3.818202 5.417244 3.887247 3.931697 0.000000 21 H 4.216629 5.417286 3.887635 4.558777 2.284417 22 H 2.262975 3.785695 3.958384 3.293175 5.032636 23 H 1.073432 3.785829 3.958255 2.060049 4.342731 21 22 23 21 H 0.000000 22 H 4.342377 0.000000 23 H 5.033081 2.833058 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000590 1.0978602 1.0232342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3681981581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543297874356E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78357 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62451 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55799 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01459 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258256 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080747 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201396 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857865 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 3.993132 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.425827 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993052 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871853 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876210 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425869 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862202 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862206 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.823260 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823276 Mulliken charges: 1 1 C -0.201321 2 C -0.080829 3 C -0.258255 4 C -0.258256 5 C -0.080747 6 C -0.201396 7 H 0.142129 8 H 0.129820 9 H 0.142570 10 H 0.142524 11 H 0.129827 12 H 0.142135 13 C 0.006868 14 O -0.425827 15 C 0.208685 16 C 0.006948 17 H 0.128147 18 H 0.123790 19 O -0.425869 20 H 0.137798 21 H 0.137794 22 H 0.176740 23 H 0.176724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059192 2 C 0.048991 3 C 0.022108 4 C 0.022066 5 C 0.049080 6 C -0.059262 13 C 0.183608 14 O -0.425827 15 C 0.460622 16 C 0.183673 19 O -0.425869 APT charges: 1 1 C -0.201321 2 C -0.080829 3 C -0.258255 4 C -0.258256 5 C -0.080747 6 C -0.201396 7 H 0.142129 8 H 0.129820 9 H 0.142570 10 H 0.142524 11 H 0.129827 12 H 0.142135 13 C 0.006868 14 O -0.425827 15 C 0.208685 16 C 0.006948 17 H 0.128147 18 H 0.123790 19 O -0.425869 20 H 0.137798 21 H 0.137794 22 H 0.176740 23 H 0.176724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059192 2 C 0.048991 3 C 0.022108 4 C 0.022066 5 C 0.049080 6 C -0.059262 13 C 0.183608 14 O -0.425827 15 C 0.460622 16 C 0.183673 19 O -0.425869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0681 Y= -0.0005 Z= 0.2342 Tot= 0.2439 N-N= 3.833681981581D+02 E-N=-6.904702567668D+02 KE=-3.754914708625D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.525 0.012 83.836 -10.158 0.021 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004367 0.000056884 -0.000020873 2 6 -0.000024864 -0.000008984 -0.000007610 3 6 0.000003636 -0.000000968 0.000003038 4 6 0.000005479 -0.000000499 0.000008625 5 6 -0.000019559 0.000008586 -0.000006610 6 6 -0.000006249 -0.000055525 -0.000018121 7 1 0.000003983 0.000000395 0.000004029 8 1 0.000005158 -0.000003252 0.000004502 9 1 0.000003338 0.000000869 0.000002286 10 1 0.000000193 0.000002719 -0.000006835 11 1 0.000004400 0.000002453 0.000001731 12 1 0.000003246 -0.000000227 0.000003793 13 6 0.000023868 -0.000022950 0.000013426 14 8 -0.000019161 -0.000003009 -0.000004383 15 6 0.000000854 0.000002392 0.000009735 16 6 0.000012391 0.000027757 0.000010368 17 1 0.000000229 0.000001281 -0.000000035 18 1 -0.000003745 -0.000004762 -0.000004000 19 8 -0.000003470 -0.000002396 0.000002346 20 1 -0.000003343 0.000002536 0.000003324 21 1 -0.000003166 -0.000002465 0.000002084 22 1 0.000011949 -0.000003107 0.000000395 23 1 0.000009200 0.000002271 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056884 RMS 0.000013141 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 0.2578 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 2.045493 -0.696452 -0.686156 2 6 0 1.097521 -1.351037 0.112865 3 6 0 0.723235 -0.771873 1.454047 4 6 0 0.722846 0.769331 1.455366 5 6 0 1.096380 1.351036 0.115039 6 6 0 2.044980 0.698526 -0.685001 7 1 0 2.646099 -1.249079 -1.401755 8 1 0 0.954546 -2.427680 0.024149 9 1 0 -0.267897 -1.161658 1.763225 10 1 0 -0.268305 1.158058 1.765731 11 1 0 0.952744 2.427764 0.028295 12 1 0 2.645204 1.252802 -1.399633 13 6 0 -0.594947 -0.707014 -0.967395 14 8 0 -1.677184 -1.164706 -0.180432 15 6 0 -2.340666 -0.000443 0.377990 16 6 0 -0.595054 0.708209 -0.966443 17 1 0 -3.382664 -0.000542 0.031048 18 1 0 -2.198322 -0.000902 1.466374 19 8 0 -1.677760 1.164656 -0.179317 20 1 0 1.443446 1.141273 2.212505 21 1 0 1.443661 -1.144778 2.210867 22 1 0 -0.364487 -1.408693 -1.748590 23 1 0 -0.364816 1.410845 -1.746881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401986 0.000000 3 C 2.516847 1.508074 0.000000 4 C 2.912736 2.537449 1.541205 0.000000 5 C 2.394773 2.702074 2.537503 1.508106 0.000000 6 C 1.394979 2.394781 2.912835 2.516788 1.402025 7 H 1.085452 2.168539 3.475734 3.991994 3.385689 8 H 2.166067 1.089713 2.199956 3.510405 3.782469 9 H 3.401125 2.150330 1.108994 2.192046 3.300212 10 H 3.847677 3.300455 2.192016 1.108971 2.150439 11 H 3.386040 3.782519 3.510430 2.199951 1.089724 12 H 2.160624 3.385698 3.992087 3.475661 2.168580 13 C 2.655397 2.108596 2.757751 3.128249 2.875382 14 O 3.785939 2.796378 2.930503 3.489481 3.756184 15 C 4.566752 3.703447 3.337738 3.337423 3.702556 16 C 3.004017 2.875797 3.128466 2.757853 2.108027 17 H 5.519381 4.680021 4.413422 4.413230 4.679279 18 H 4.809068 3.810175 3.021597 3.021027 3.809056 19 O 4.193235 3.757162 3.490387 2.931105 2.795932 20 H 3.484527 3.277157 2.180388 1.109443 2.136310 21 H 2.992647 2.136344 1.109436 2.180406 3.277528 22 H 2.728380 2.367659 3.441738 4.023856 3.636392 23 H 3.372748 3.636630 4.024183 3.442228 2.367576 6 7 8 9 10 6 C 0.000000 7 H 2.160612 0.000000 8 H 3.386016 2.506721 0.000000 9 H 3.847531 4.303035 2.474180 0.000000 10 H 3.401256 4.931634 4.169651 2.319717 0.000000 11 H 2.166110 4.293211 4.855446 4.169400 2.474227 12 H 1.085445 2.501882 4.293184 4.931475 4.303143 13 C 3.004082 3.314646 2.518885 2.787462 3.324931 14 O 4.192938 4.493275 2.926254 2.400812 3.341814 15 C 4.566442 5.440073 4.107932 2.750212 2.750023 16 C 2.655010 3.811239 3.635428 3.324834 2.788171 17 H 5.519125 6.321214 4.970155 3.748387 3.748428 18 H 4.808662 5.766500 4.232002 2.272007 2.271072 19 O 3.785734 5.100610 4.458174 3.342592 2.402045 20 H 2.992225 4.497002 4.214897 2.904142 1.769175 21 H 3.485026 3.808906 2.582016 1.769209 2.903795 22 H 3.372999 3.034699 2.433267 3.521818 4.352920 23 H 2.728022 4.032358 4.428491 4.352930 3.523018 11 12 13 14 15 11 H 0.000000 12 H 2.506777 0.000000 13 C 3.635049 3.811337 0.000000 14 O 4.457121 5.100376 1.414223 0.000000 15 C 4.106705 5.439620 2.314484 1.451741 0.000000 16 C 2.518343 3.314137 1.415224 2.301441 2.314487 17 H 4.969149 6.320832 3.044234 2.075733 1.098240 18 H 4.230332 5.765893 2.998773 2.082785 1.097653 19 O 2.925422 4.492767 2.301456 2.329362 1.451720 20 H 2.581980 3.808439 4.205113 4.558729 4.357575 21 H 4.215172 4.497533 3.801172 3.931714 4.357760 22 H 4.428410 4.032812 1.075049 2.059568 3.226576 23 H 2.433380 3.034103 2.268454 3.287785 3.226575 16 17 18 19 20 16 C 0.000000 17 H 3.044354 0.000000 18 H 2.998651 1.860868 0.000000 19 O 1.414271 2.075726 2.082741 0.000000 20 H 3.801149 5.417918 3.888926 3.932338 0.000000 21 H 4.205379 5.417961 3.889314 4.559576 2.286052 22 H 2.268521 3.776161 3.959902 3.287769 5.045911 23 H 1.075076 3.776301 3.959770 2.059535 4.361103 21 22 23 21 H 0.000000 22 H 4.360774 0.000000 23 H 5.046342 2.819538 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037615 1.1010025 1.0259098 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5254216083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.036836 -0.000030 0.036624 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670227000904E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002441156 0.005299008 -0.002786986 2 6 -0.015063496 0.002735199 -0.005196502 3 6 0.000564164 -0.000125694 0.000751388 4 6 0.000565700 0.000123878 0.000755329 5 6 -0.015062741 -0.002737214 -0.005206323 6 6 0.002443581 -0.005291196 -0.002793308 7 1 0.000580914 -0.000175690 0.000667529 8 1 0.000072215 0.000067841 -0.000025415 9 1 0.000062627 0.000040351 0.000224979 10 1 0.000059669 -0.000037038 0.000215725 11 1 0.000072552 -0.000068369 -0.000027726 12 1 0.000580096 0.000175174 0.000667714 13 6 0.011917430 -0.007622718 0.008272792 14 8 0.000086614 0.000428564 -0.000656044 15 6 0.000799125 0.000003096 -0.000456784 16 6 0.011909149 0.007621911 0.008289256 17 1 0.000077713 0.000001222 -0.000054563 18 1 0.000008856 -0.000004751 -0.000031797 19 8 0.000100251 -0.000434062 -0.000650212 20 1 0.000125279 0.000052010 -0.000120743 21 1 0.000125404 -0.000051509 -0.000121557 22 1 -0.001232485 0.000753894 -0.000857583 23 1 -0.001233773 -0.000753907 -0.000859169 ------------------------------------------------------------------- Cartesian Forces: Max 0.015063496 RMS 0.004091412 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 = 0.000014990 at pt 45 Maximum DWI gradient std dev = 0.024008903 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 2.048150 -0.690601 -0.689191 2 6 0 1.080685 -1.347888 0.106895 3 6 0 0.723913 -0.772011 1.454926 4 6 0 0.723523 0.769471 1.456244 5 6 0 1.079548 1.347887 0.109059 6 6 0 2.047641 0.692682 -0.688045 7 1 0 2.654413 -1.251884 -1.393071 8 1 0 0.955789 -2.427355 0.024000 9 1 0 -0.267282 -1.161039 1.766288 10 1 0 -0.267715 1.157460 1.768698 11 1 0 0.953993 2.427439 0.028127 12 1 0 2.653509 1.255600 -1.390950 13 6 0 -0.581604 -0.715240 -0.957895 14 8 0 -1.677171 -1.164361 -0.180977 15 6 0 -2.339764 -0.000442 0.377456 16 6 0 -0.581719 0.716431 -0.956928 17 1 0 -3.381728 -0.000524 0.030288 18 1 0 -2.198221 -0.000947 1.466010 19 8 0 -1.677736 1.164307 -0.179851 20 1 0 1.445070 1.141998 2.211100 21 1 0 1.445310 -1.145491 2.209447 22 1 0 -0.380556 -1.400813 -1.762740 23 1 0 -0.380898 1.402972 -1.761046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414839 0.000000 3 C 2.521402 1.508677 0.000000 4 C 2.913647 2.536044 1.541483 0.000000 5 C 2.393914 2.695777 2.536100 1.508717 0.000000 6 C 1.383283 2.393922 2.913745 2.521342 1.414876 7 H 1.085376 2.176175 3.473931 3.991593 3.390488 8 H 2.172144 1.089825 2.200336 3.510693 3.778228 9 H 3.407625 2.146045 1.109394 2.191960 3.294703 10 H 3.849646 3.294926 2.191948 1.109376 2.146109 11 H 3.381405 3.778274 3.510723 2.200340 1.089838 12 H 2.155603 3.390497 3.991686 3.473857 2.176211 13 C 2.643561 2.072975 2.743957 3.120223 2.855575 14 O 3.789558 2.778907 2.931778 3.490491 3.740991 15 C 4.568134 3.686230 3.338020 3.337705 3.685339 16 C 2.994600 2.855997 3.120444 2.744061 2.072407 17 H 5.520636 4.662015 4.413736 4.413539 4.661265 18 H 4.811671 3.796402 3.022173 3.021626 3.795318 19 O 4.193129 3.741956 3.491381 2.932362 2.778450 20 H 3.483362 3.280242 2.180664 1.108699 2.143496 21 H 2.995404 2.143511 1.108695 2.180681 3.280602 22 H 2.748730 2.373512 3.459568 4.036208 3.631926 23 H 3.381152 3.632170 4.036537 3.460061 2.373442 6 7 8 9 10 6 C 0.000000 7 H 2.155590 0.000000 8 H 3.381388 2.505025 0.000000 9 H 3.849533 4.304196 2.476898 0.000000 10 H 3.407709 4.933615 4.170352 2.318500 0.000000 11 H 2.172177 4.295189 4.854797 4.170119 2.476895 12 H 1.085369 2.507485 4.295171 4.933489 4.304248 13 C 2.994661 3.308953 2.501806 2.778256 3.322626 14 O 4.192846 4.498828 2.927397 2.404088 3.343449 15 C 4.567827 5.444510 4.107982 2.751549 2.751305 16 C 2.643179 3.812746 3.634494 3.322599 2.778874 17 H 5.520379 6.326678 4.970272 3.749701 3.749676 18 H 4.811281 5.769510 4.232568 2.272555 2.271647 19 O 3.789344 5.106603 4.458368 3.344259 2.405213 20 H 2.994999 4.492575 4.214627 2.904133 1.769065 21 H 3.483841 3.801499 2.580501 1.769068 2.903842 22 H 3.381395 3.061024 2.456023 3.538977 4.362172 23 H 2.748389 4.049293 4.432215 4.362240 3.540082 11 12 13 14 15 11 H 0.000000 12 H 2.505063 0.000000 13 C 3.634107 3.812834 0.000000 14 O 4.457328 5.106372 1.416185 0.000000 15 C 4.106760 5.444050 2.320610 1.451063 0.000000 16 C 2.501258 3.308440 1.431671 2.310734 2.320606 17 H 4.969254 6.326282 3.054181 2.074768 1.098277 18 H 4.230960 5.768918 2.999830 2.082688 1.097717 19 O 2.926560 4.498308 2.310748 2.328668 1.451039 20 H 2.580482 3.801051 4.195148 4.559574 4.358026 21 H 4.214900 4.493088 3.784911 3.932476 4.358224 22 H 4.432126 4.049729 1.076199 2.058907 3.221797 23 H 2.456136 3.060443 2.274238 3.281484 3.221789 16 17 18 19 20 16 C 0.000000 17 H 3.054287 0.000000 18 H 2.999723 1.860641 0.000000 19 O 1.416225 2.074748 2.082686 0.000000 20 H 3.784889 5.418420 3.890380 3.933073 0.000000 21 H 4.195418 5.418485 3.890758 4.560409 2.287490 22 H 2.274318 3.766005 3.960853 3.281471 5.058676 23 H 1.076231 3.766120 3.960750 2.058865 4.379521 21 22 23 21 H 0.000000 22 H 4.379183 0.000000 23 H 5.059102 2.803785 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066563 1.1037755 1.0281931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6448802499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= -0.000085 0.000000 -0.000106 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106471648295E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004401120 0.008996195 -0.005145530 2 6 -0.029934126 0.005833850 -0.011165373 3 6 0.001108817 -0.000215035 0.001514754 4 6 0.001106123 0.000216971 0.001509508 5 6 -0.029933953 -0.005833653 -0.011185667 6 6 0.004408535 -0.008984733 -0.005161547 7 1 0.001235137 -0.000416210 0.001374550 8 1 0.000152600 0.000120742 -0.000048442 9 1 0.000106177 0.000107890 0.000498587 10 1 0.000105282 -0.000108024 0.000495222 11 1 0.000154619 -0.000120055 -0.000048299 12 1 0.001234691 0.000414780 0.001375040 13 6 0.023943121 -0.014305269 0.017001572 14 8 0.000152238 0.000856073 -0.001325523 15 6 0.001706714 0.000000328 -0.001017737 16 6 0.023941146 0.014292719 0.017033538 17 1 0.000152351 0.000000660 -0.000121512 18 1 0.000018753 -0.000001357 -0.000054754 19 8 0.000158869 -0.000858918 -0.001315477 20 1 0.000275379 0.000130235 -0.000270999 21 1 0.000276918 -0.000128676 -0.000271211 22 1 -0.002386230 0.001393540 -0.001835483 23 1 -0.002384280 -0.001392055 -0.001835215 ------------------------------------------------------------------- Cartesian Forces: Max 0.029934126 RMS 0.008115411 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 = 0.000015086 at pt 13 Maximum DWI gradient std dev = 0.011046339 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # 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 2.050576 -0.685700 -0.692041 2 6 0 1.063768 -1.344582 0.100496 3 6 0 0.724530 -0.772119 1.455750 4 6 0 0.724139 0.769580 1.457065 5 6 0 1.062632 1.344581 0.102648 6 6 0 2.050071 0.687788 -0.690905 7 1 0 2.663003 -1.254920 -1.383802 8 1 0 0.956718 -2.426753 0.023700 9 1 0 -0.266565 -1.160281 1.769750 10 1 0 -0.267002 1.156700 1.772142 11 1 0 0.954936 2.426841 0.027829 12 1 0 2.662096 1.258626 -1.381676 13 6 0 -0.568096 -0.723171 -0.948174 14 8 0 -1.677100 -1.163992 -0.181536 15 6 0 -2.338774 -0.000442 0.376868 16 6 0 -0.568213 0.724354 -0.947190 17 1 0 -3.380689 -0.000520 0.029420 18 1 0 -2.198112 -0.000954 1.465632 19 8 0 -1.677662 1.163938 -0.180407 20 1 0 1.447022 1.142955 2.209122 21 1 0 1.447270 -1.146438 2.207469 22 1 0 -0.396030 -1.392011 -1.775617 23 1 0 -0.396356 1.394183 -1.773919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426895 0.000000 3 C 2.525643 1.509804 0.000000 4 C 2.914779 2.534819 1.541700 0.000000 5 C 2.393660 2.689164 2.534880 1.509851 0.000000 6 C 1.373489 2.393666 2.914878 2.525582 1.426934 7 H 1.085178 2.183743 3.471862 3.991030 3.395309 8 H 2.177171 1.090161 2.200566 3.510723 3.773647 9 H 3.413910 2.142466 1.109745 2.191718 3.289426 10 H 3.851986 3.289644 2.191708 1.109727 2.142529 11 H 3.377359 3.773693 3.510754 2.200568 1.090176 12 H 2.151733 3.395317 3.991124 3.471786 2.183780 13 C 2.631435 2.036871 2.729859 3.111809 2.835331 14 O 3.792749 2.761252 2.932933 3.491370 3.725564 15 C 4.569304 3.668840 3.338159 3.337843 3.667949 16 C 2.985198 2.835754 3.112031 2.729956 2.036294 17 H 5.521649 4.643786 4.413911 4.413710 4.643033 18 H 4.814122 3.782696 3.022686 3.022142 3.781618 19 O 4.193171 3.726528 3.492256 2.933509 2.760790 20 H 3.482098 3.283447 2.181072 1.107952 2.150730 21 H 2.997235 2.150737 1.107948 2.181090 3.283808 22 H 2.767470 2.377617 3.475867 4.046911 3.625536 23 H 3.388783 3.625773 4.047223 3.476334 2.377522 6 7 8 9 10 6 C 0.000000 7 H 2.151721 0.000000 8 H 3.377343 2.503131 0.000000 9 H 3.851880 4.305370 2.479730 0.000000 10 H 3.413986 4.935668 4.170812 2.316982 0.000000 11 H 2.177202 4.297157 4.853596 4.170587 2.479721 12 H 1.085171 2.513546 4.297140 4.935549 4.305412 13 C 2.985263 3.303412 2.484309 2.769314 3.320345 14 O 4.192893 4.504465 2.928084 2.407724 3.345272 15 C 4.569000 5.448986 4.107552 2.753070 2.752818 16 C 2.631051 3.814303 3.632838 3.320331 2.769912 17 H 5.521394 6.332213 4.969883 3.751208 3.751171 18 H 4.813738 5.772533 4.232802 2.273192 2.272288 19 O 3.792535 5.112768 4.458102 3.346087 2.408829 20 H 2.996831 4.487484 4.214176 2.904191 1.768903 21 H 3.482574 3.793020 2.578506 1.768904 2.903908 22 H 3.389038 3.087069 2.477530 3.555290 4.370259 23 H 2.767114 4.065663 4.434162 4.370323 3.556357 11 12 13 14 15 11 H 0.000000 12 H 2.503164 0.000000 13 C 3.632463 3.814392 0.000000 14 O 4.457077 5.112537 1.418431 0.000000 15 C 4.106344 5.448526 2.326666 1.450337 0.000000 16 C 2.483769 3.302896 1.447525 2.319851 2.326660 17 H 4.968876 6.331816 3.064081 2.073737 1.098320 18 H 4.231214 5.771942 3.000834 2.082612 1.097812 19 O 2.927261 4.503944 2.319867 2.327931 1.450312 20 H 2.578478 3.792573 4.184692 4.560415 4.358527 21 H 4.214446 4.487994 3.768148 3.933108 4.358731 22 H 4.434091 4.066104 1.077783 2.057724 3.216195 23 H 2.477633 3.086480 2.279152 3.274179 3.216186 16 17 18 19 20 16 C 0.000000 17 H 3.064185 0.000000 18 H 3.000725 1.860428 0.000000 19 O 1.418473 2.073715 2.082614 0.000000 20 H 3.768116 5.418987 3.892082 3.933692 0.000000 21 H 4.184962 5.419060 3.892463 4.561248 2.289394 22 H 2.279241 3.755342 3.960837 3.274164 5.069619 23 H 1.077816 3.755459 3.960735 2.057678 4.396108 21 22 23 21 H 0.000000 22 H 4.395797 0.000000 23 H 5.070026 2.786195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097451 1.1066792 1.0305026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7806077873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= -0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168520514086E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.90D-08 NDo= 72 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 0.005328162 0.010208601 -0.006521750 2 6 -0.040980249 0.008424611 -0.016339564 3 6 0.001364241 -0.000225432 0.001901093 4 6 0.001360333 0.000227798 0.001892987 5 6 -0.040977631 -0.008421133 -0.016366291 6 6 0.005336353 -0.010194050 -0.006540429 7 1 0.001750673 -0.000626741 0.001983993 8 1 0.000137087 0.000188098 -0.000090048 9 1 0.000163384 0.000170447 0.000773535 10 1 0.000162827 -0.000171209 0.000770564 11 1 0.000140128 -0.000187220 -0.000089372 12 1 0.001750077 0.000624600 0.001984833 13 6 0.033063060 -0.018564167 0.023829608 14 8 0.000376425 0.001220196 -0.001851370 15 6 0.002565035 0.000000337 -0.001515026 16 6 0.033059414 0.018544046 0.023872529 17 1 0.000223111 0.000000490 -0.000187821 18 1 0.000023706 -0.000000978 -0.000079374 19 8 0.000381833 -0.001223246 -0.001842319 20 1 0.000443002 0.000226747 -0.000488810 21 1 0.000444618 -0.000224455 -0.000488610 22 1 -0.003059777 0.001984393 -0.002304557 23 1 -0.003055812 -0.001981734 -0.002303801 ------------------------------------------------------------------- Cartesian Forces: Max 0.040980249 RMS 0.011087516 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 = 0.000017970 at pt 19 Maximum DWI gradient std dev = 0.006526879 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77310 # 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 2.052632 -0.681797 -0.694627 2 6 0 1.046805 -1.341011 0.093543 3 6 0 0.725052 -0.772195 1.456478 4 6 0 0.724658 0.769657 1.457790 5 6 0 1.045670 1.341013 0.095684 6 6 0 2.052131 0.683891 -0.693498 7 1 0 2.671809 -1.258187 -1.373861 8 1 0 0.957079 -2.425814 0.023151 9 1 0 -0.265685 -1.159418 1.773790 10 1 0 -0.266124 1.155832 1.776169 11 1 0 0.955313 2.425908 0.027284 12 1 0 2.670899 1.261882 -1.371731 13 6 0 -0.554375 -0.730601 -0.938162 14 8 0 -1.676941 -1.163604 -0.182116 15 6 0 -2.337662 -0.000442 0.376218 16 6 0 -0.554493 0.731775 -0.937160 17 1 0 -3.379535 -0.000518 0.028442 18 1 0 -2.197992 -0.000958 1.465222 19 8 0 -1.677502 1.163548 -0.180985 20 1 0 1.449418 1.144196 2.206353 21 1 0 1.449674 -1.147667 2.204702 22 1 0 -0.410380 -1.382407 -1.786800 23 1 0 -0.410685 1.384592 -1.785097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437868 0.000000 3 C 2.529406 1.511512 0.000000 4 C 2.916014 2.533747 1.541853 0.000000 5 C 2.393810 2.682025 2.533813 1.511565 0.000000 6 C 1.365689 2.393813 2.916114 2.529343 1.437908 7 H 1.084880 2.191067 3.469420 3.990213 3.399960 8 H 2.181063 1.090781 2.200618 3.510449 3.768567 9 H 3.419912 2.139822 1.110039 2.191339 3.284485 10 H 3.854652 3.284698 2.191329 1.110020 2.139889 11 H 3.373884 3.768612 3.510482 2.200617 1.090798 12 H 2.149096 3.399965 3.990309 3.469341 2.191104 13 C 2.618812 2.000198 2.715320 3.102787 2.814350 14 O 3.795329 2.743402 2.933899 3.492058 3.709837 15 C 4.570081 3.651253 3.338081 3.337762 3.650361 16 C 2.975586 2.814773 3.103009 2.715409 1.999615 17 H 5.522265 4.625326 4.413888 4.413684 4.624572 18 H 4.816254 3.769079 3.023089 3.022547 3.768005 19 O 4.193212 3.710799 3.492943 2.934469 2.742937 20 H 3.480489 3.286688 2.181645 1.107204 2.157932 21 H 2.997783 2.157933 1.107201 2.181664 3.287051 22 H 2.783904 2.379241 3.490045 4.055497 3.616744 23 H 3.395146 3.616971 4.055791 3.490482 2.379118 6 7 8 9 10 6 C 0.000000 7 H 2.149084 0.000000 8 H 3.373868 2.501059 0.000000 9 H 3.854551 4.306546 2.482670 0.000000 10 H 3.419983 4.937776 4.171030 2.315251 0.000000 11 H 2.181091 4.299084 4.851724 4.170813 2.482660 12 H 1.084873 2.520070 4.299067 4.937664 4.306579 13 C 2.975654 3.297946 2.466245 2.760780 3.318027 14 O 4.192937 4.510081 2.928033 2.411894 3.347397 15 C 4.569779 5.453394 4.106386 2.754909 2.754651 16 C 2.618425 3.815715 3.630071 3.318022 2.761364 17 H 5.522011 6.337740 4.968734 3.753045 3.753002 18 H 4.815873 5.775464 4.232490 2.273995 2.273096 19 O 3.795115 5.119010 4.457153 3.348215 2.412985 20 H 2.997378 4.481475 4.213519 2.904363 1.768693 21 H 3.480965 3.783113 2.575941 1.768694 2.904085 22 H 3.395417 3.112208 2.496911 3.570498 4.377009 23 H 2.783528 4.081074 4.433930 4.377063 3.571532 11 12 13 14 15 11 H 0.000000 12 H 2.501087 0.000000 13 C 3.629709 3.815804 0.000000 14 O 4.456142 5.118778 1.421004 0.000000 15 C 4.105193 5.452933 2.332561 1.449564 0.000000 16 C 2.465715 3.297427 1.462376 2.328614 2.332551 17 H 4.967741 6.337341 3.073902 2.072662 1.098384 18 H 4.230919 5.774874 3.001685 2.082538 1.097924 19 O 2.927224 4.509561 2.328633 2.327152 1.449538 20 H 2.575901 3.782665 4.173490 4.561233 4.359078 21 H 4.213784 4.481985 3.750699 3.933557 4.359288 22 H 4.433878 4.081523 1.079709 2.055982 3.209811 23 H 2.497000 3.111606 2.282978 3.265923 3.209804 16 17 18 19 20 16 C 0.000000 17 H 3.074004 0.000000 18 H 3.001570 1.860210 0.000000 19 O 1.421048 2.072638 2.082542 0.000000 20 H 3.750656 5.419636 3.894130 3.934130 0.000000 21 H 4.173761 5.419715 3.894514 4.562066 2.291864 22 H 2.283073 3.744409 3.959748 3.265903 5.078173 23 H 1.079745 3.744533 3.959645 2.055933 4.410152 21 22 23 21 H 0.000000 22 H 4.409874 0.000000 23 H 5.078559 2.766999 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132158 1.1097988 1.0329102 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9424644200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245901745894E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.19D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 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 0.005229464 0.009507208 -0.006915251 2 6 -0.047984732 0.010496249 -0.020493583 3 6 0.001313627 -0.000173692 0.001891777 4 6 0.001308935 0.000176692 0.001881341 5 6 -0.047976579 -0.010488122 -0.020523193 6 6 0.005236672 -0.009491832 -0.006933121 7 1 0.002088557 -0.000785873 0.002465412 8 1 0.000008731 0.000290841 -0.000164601 9 1 0.000233203 0.000215058 0.001036769 10 1 0.000232803 -0.000216217 0.001033782 11 1 0.000012452 -0.000289821 -0.000163757 12 1 0.002087806 0.000783143 0.002466445 13 6 0.039097929 -0.020291218 0.028631949 14 8 0.000804099 0.001497136 -0.002235011 15 6 0.003341199 0.000000296 -0.001934884 16 6 0.039090355 0.020264806 0.028679300 17 1 0.000287572 0.000000405 -0.000245125 18 1 0.000031047 -0.000000820 -0.000101288 19 8 0.000809291 -0.001500656 -0.002227209 20 1 0.000626794 0.000328351 -0.000766333 21 1 0.000628525 -0.000325285 -0.000765907 22 1 -0.003256568 0.002450749 -0.002309331 23 1 -0.003251182 -0.002447398 -0.002308180 ------------------------------------------------------------------- Cartesian Forces: Max 0.047984732 RMS 0.012982875 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 = 0.000015272 at pt 45 Maximum DWI gradient std dev = 0.004536949 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03078 # 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 2.054300 -0.678762 -0.696941 2 6 0 1.029834 -1.337191 0.086079 3 6 0 0.725461 -0.772240 1.457072 4 6 0 0.725066 0.769703 1.458380 5 6 0 1.028703 1.337196 0.088210 6 6 0 2.053801 0.680861 -0.695818 7 1 0 2.680722 -1.261646 -1.363261 8 1 0 0.956715 -2.424509 0.022302 9 1 0 -0.264602 -1.158508 1.778428 10 1 0 -0.265042 1.154917 1.780794 11 1 0 0.954964 2.424607 0.026438 12 1 0 2.679809 1.265330 -1.361126 13 6 0 -0.540499 -0.737490 -0.927878 14 8 0 -1.676669 -1.163198 -0.182717 15 6 0 -2.336419 -0.000442 0.375507 16 6 0 -0.540620 0.738654 -0.926860 17 1 0 -3.378258 -0.000517 0.027359 18 1 0 -2.197847 -0.000961 1.464775 19 8 0 -1.677229 1.163141 -0.181584 20 1 0 1.452318 1.145704 2.202688 21 1 0 1.452582 -1.149161 2.201039 22 1 0 -0.423261 -1.372173 -1.796088 23 1 0 -0.423542 1.374373 -1.794379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447819 0.000000 3 C 2.532652 1.513748 0.000000 4 C 2.917247 2.532804 1.541944 0.000000 5 C 2.394243 2.674387 2.532875 1.513806 0.000000 6 C 1.359624 2.394244 2.917349 2.532587 1.447861 7 H 1.084500 2.198119 3.466532 3.989064 3.404396 8 H 2.183950 1.091639 2.200463 3.509840 3.762971 9 H 3.425626 2.138115 1.110269 2.190861 3.279941 10 H 3.857577 3.280147 2.190851 1.110250 2.138187 11 H 3.370863 3.763015 3.509874 2.200459 1.091658 12 H 2.147533 3.404399 3.989161 3.466451 2.198156 13 C 2.605717 1.963083 2.700342 3.093140 2.792696 14 O 3.797267 2.725378 2.934619 3.492512 3.693834 15 C 4.570413 3.633500 3.337748 3.337428 3.632610 16 C 2.965728 2.793117 3.093363 2.700425 1.962497 17 H 5.522437 4.606671 4.413632 4.413426 4.605918 18 H 4.818007 3.755561 3.023352 3.022810 3.754493 19 O 4.193150 3.694792 3.493395 2.935182 2.724913 20 H 3.478349 3.289878 2.182378 1.106466 2.164979 21 H 2.996937 2.164977 1.106463 2.182398 3.290241 22 H 2.797723 2.378080 3.501791 4.061755 3.605477 23 H 3.399918 3.605691 4.062031 3.502195 2.377928 6 7 8 9 10 6 C 0.000000 7 H 2.147520 0.000000 8 H 3.370848 2.498847 0.000000 9 H 3.857481 4.307642 2.485629 0.000000 10 H 3.425692 4.939877 4.171005 2.313427 0.000000 11 H 2.183975 4.300926 4.849119 4.170794 2.485617 12 H 1.084493 2.526977 4.300911 4.939771 4.307668 13 C 2.965799 3.292500 2.447554 2.752720 3.315718 14 O 4.192879 4.515555 2.927055 2.416619 3.349884 15 C 4.570113 5.457623 4.104337 2.757124 2.756862 16 C 2.605330 3.816896 3.626090 3.315719 2.753291 17 H 5.522184 6.343146 4.966664 3.755269 3.755220 18 H 4.817629 5.778196 4.231498 2.275024 2.274128 19 O 3.797053 5.125201 4.455385 3.350704 2.417699 20 H 2.996531 4.474406 4.212616 2.904687 1.768447 21 H 3.478825 3.771633 2.572798 1.768447 2.904413 22 H 3.400203 3.135963 2.513620 3.584410 4.382386 23 H 2.797325 4.095231 4.431360 4.382431 3.585408 11 12 13 14 15 11 H 0.000000 12 H 2.498870 0.000000 13 C 3.625740 3.816984 0.000000 14 O 4.454389 5.124968 1.423859 0.000000 15 C 4.103158 5.457161 2.338243 1.448753 0.000000 16 C 2.447036 3.291981 1.476145 2.336963 2.338229 17 H 4.965686 6.342746 3.083583 2.071560 1.098470 18 H 4.229942 5.777606 3.002344 2.082463 1.098047 19 O 2.926262 4.515034 2.336987 2.326339 1.448726 20 H 2.572745 3.771183 4.161513 4.561990 4.359676 21 H 4.212877 4.474916 3.732555 3.933790 4.359891 22 H 4.431326 4.095687 1.081830 2.053697 3.202756 23 H 2.513692 3.135344 2.285710 3.256847 3.202752 16 17 18 19 20 16 C 0.000000 17 H 3.083682 0.000000 18 H 3.002224 1.859983 0.000000 19 O 1.423904 2.071535 2.082468 0.000000 20 H 3.732501 5.420364 3.896545 3.934351 0.000000 21 H 4.161785 5.420450 3.896932 4.562822 2.294866 22 H 2.285810 3.733417 3.957602 3.256820 5.084065 23 H 1.081867 3.733550 3.957498 2.053645 4.421277 21 22 23 21 H 0.000000 22 H 4.421035 0.000000 23 H 5.084431 2.746547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171305 1.1131562 1.0354363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1339504820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332595412752E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.58D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=3.45D-08 NDo= 72 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 0.004493849 0.007977413 -0.006680898 2 6 -0.052009936 0.012084056 -0.023653464 3 6 0.001068400 -0.000094287 0.001583493 4 6 0.001063205 0.000098229 0.001571230 5 6 -0.051994138 -0.012070468 -0.023683011 6 6 0.004499610 -0.007962750 -0.006696545 7 1 0.002281615 -0.000897929 0.002839010 8 1 -0.000195280 0.000405386 -0.000260996 9 1 0.000311221 0.000236783 0.001274911 10 1 0.000310910 -0.000238240 0.001271760 11 1 -0.000191097 -0.000404268 -0.000260156 12 1 0.002280734 0.000894687 0.002840121 13 6 0.042738548 -0.020324259 0.031849601 14 8 0.001389117 0.001694565 -0.002502446 15 6 0.004030543 0.000000146 -0.002274456 16 6 0.042725796 0.020292394 0.031896849 17 1 0.000345072 0.000000353 -0.000292667 18 1 0.000042149 -0.000000733 -0.000120198 19 8 0.001394467 -0.001698690 -0.002495844 20 1 0.000814512 0.000420904 -0.001071922 21 1 0.000816425 -0.000417067 -0.001071420 22 1 -0.003110985 0.002772278 -0.002032103 23 1 -0.003104737 -0.002768504 -0.002030849 ------------------------------------------------------------------- Cartesian Forces: Max 0.052009936 RMS 0.014099222 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 = 0.000010980 at pt 45 Maximum DWI gradient std dev = 0.003255683 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28845 # 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 2.055577 -0.676440 -0.698987 2 6 0 1.012885 -1.333148 0.078171 3 6 0 0.725751 -0.772256 1.457500 4 6 0 0.725354 0.769720 1.458804 5 6 0 1.011760 1.333158 0.080293 6 6 0 2.055080 0.678543 -0.697868 7 1 0 2.689650 -1.265259 -1.351999 8 1 0 0.955517 -2.422839 0.021112 9 1 0 -0.263277 -1.157610 1.783653 10 1 0 -0.263719 1.154013 1.786007 11 1 0 0.953783 2.422941 0.025252 12 1 0 2.688733 1.268930 -1.349860 13 6 0 -0.526535 -0.743831 -0.917349 14 8 0 -1.676259 -1.162775 -0.183337 15 6 0 -2.335039 -0.000442 0.374739 16 6 0 -0.526662 0.744984 -0.916316 17 1 0 -3.376846 -0.000516 0.026172 18 1 0 -2.197660 -0.000963 1.464288 19 8 0 -1.676817 1.162718 -0.182202 20 1 0 1.455763 1.147449 2.198060 21 1 0 1.456034 -1.150890 2.196413 22 1 0 -0.434434 -1.361503 -1.803442 23 1 0 -0.434691 1.363718 -1.801728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456863 0.000000 3 C 2.535362 1.516442 0.000000 4 C 2.918379 2.531971 1.541976 0.000000 5 C 2.394852 2.666307 2.532048 1.516504 0.000000 6 C 1.354983 2.394850 2.918483 2.535295 1.456905 7 H 1.084057 2.204889 3.463125 3.987507 3.408598 8 H 2.185998 1.092691 2.200097 3.508898 3.756884 9 H 3.431052 2.137305 1.110428 2.190324 3.275833 10 H 3.860685 3.276033 2.190315 1.110409 2.137382 11 H 3.368180 3.756927 3.508934 2.200089 1.092711 12 H 2.146854 3.408599 3.987607 3.463042 2.204926 13 C 2.592206 1.925660 2.684946 3.082883 2.770474 14 O 3.798555 2.707195 2.935047 3.492694 3.677585 15 C 4.570270 3.615612 3.337139 3.336817 3.614727 16 C 2.955611 2.770892 3.083109 2.685024 1.925077 17 H 5.522133 4.587848 4.413115 4.412907 4.587100 18 H 4.819342 3.742143 3.023453 3.022912 3.741083 19 O 4.192891 3.678537 3.493576 2.935604 2.706733 20 H 3.475519 3.292937 2.183257 1.105747 2.171766 21 H 2.994645 2.171762 1.105744 2.183278 3.293302 22 H 2.808788 2.374026 3.510981 4.065646 3.591815 23 H 3.402898 3.592016 4.065904 3.511354 2.373848 6 7 8 9 10 6 C 0.000000 7 H 2.146842 0.000000 8 H 3.368165 2.496526 0.000000 9 H 3.860594 4.308559 2.488537 0.000000 10 H 3.431113 4.941897 4.170763 2.311625 0.000000 11 H 2.186020 4.302659 4.845782 4.170559 2.488523 12 H 1.084051 2.534190 4.302645 4.941798 4.308577 13 C 2.955682 3.287043 2.428221 2.745165 3.313460 14 O 4.192623 4.520778 2.925031 2.421899 3.352774 15 C 4.569972 5.461582 4.101319 2.759760 2.759494 16 C 2.591819 3.817795 3.620875 3.313468 2.745723 17 H 5.521882 6.348331 4.963572 3.757914 3.757861 18 H 4.818968 5.780633 4.229748 2.276327 2.275435 19 O 3.798341 5.131231 4.452722 3.353595 2.422967 20 H 2.994237 4.466157 4.211449 2.905190 1.768176 21 H 3.475995 3.758472 2.569105 1.768176 2.904920 22 H 3.403199 3.158000 2.527330 3.596960 4.386470 23 H 2.808368 4.107953 4.426448 4.386506 3.597923 11 12 13 14 15 11 H 0.000000 12 H 2.496543 0.000000 13 C 3.620537 3.817882 0.000000 14 O 4.451741 5.130996 1.426938 0.000000 15 C 4.100155 5.461119 2.343673 1.447915 0.000000 16 C 2.427716 3.286524 1.488816 2.344862 2.343653 17 H 4.962610 6.347929 3.093060 2.070444 1.098573 18 H 4.228207 5.780043 3.002783 2.082387 1.098176 19 O 2.924253 4.520258 2.344892 2.325493 1.447888 20 H 2.569039 3.758019 4.148761 4.562647 4.360313 21 H 4.211706 4.466668 3.713730 3.933778 4.360534 22 H 4.426431 4.108417 1.084049 2.050943 3.195194 23 H 2.527384 3.157364 2.287428 3.247130 3.195194 16 17 18 19 20 16 C 0.000000 17 H 3.093155 0.000000 18 H 3.002657 1.859747 0.000000 19 O 1.426983 2.070418 2.082393 0.000000 20 H 3.713667 5.421165 3.899330 3.934328 0.000000 21 H 4.149037 5.421258 3.899721 4.563480 2.298340 22 H 2.287529 3.722575 3.954504 3.247095 5.087210 23 H 1.084087 3.722718 3.954400 2.050888 4.429322 21 22 23 21 H 0.000000 22 H 4.429116 0.000000 23 H 5.087556 2.725222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215224 1.1167627 1.0380934 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3569991982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424441786336E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 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 0.003449323 0.006328043 -0.006114664 2 6 -0.053961453 0.013199241 -0.025869050 3 6 0.000729050 -0.000010292 0.001072425 4 6 0.000723601 0.000015416 0.001058922 5 6 -0.053936509 -0.013179924 -0.025896107 6 6 0.003453885 -0.006314909 -0.006127869 7 1 0.002366389 -0.000970405 0.003128302 8 1 -0.000435996 0.000512918 -0.000366384 9 1 0.000393546 0.000235668 0.001477537 10 1 0.000393272 -0.000237338 0.001474155 11 1 -0.000431488 -0.000511694 -0.000365621 12 1 0.002365426 0.000966703 0.003129397 13 6 0.044581147 -0.019393438 0.033854388 14 8 0.002080190 0.001826189 -0.002679215 15 6 0.004632726 -0.000000087 -0.002535816 16 6 0.044562459 0.019356798 0.033898465 17 1 0.000396211 0.000000309 -0.000331796 18 1 0.000056839 -0.000000677 -0.000136069 19 8 0.002085758 -0.001831037 -0.002673698 20 1 0.000994780 0.000495613 -0.001379126 21 1 0.000996928 -0.000491061 -0.001378680 22 1 -0.002751334 0.002959531 -0.001620299 23 1 -0.002744749 -0.002955569 -0.001619195 ------------------------------------------------------------------- Cartesian Forces: Max 0.053961453 RMS 0.014670608 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 = 0.000007960 at pt 45 Maximum DWI gradient std dev = 0.002424105 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54613 # 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 2.056475 -0.674673 -0.700779 2 6 0 0.995976 -1.328923 0.069893 3 6 0 0.725922 -0.772246 1.457737 4 6 0 0.725524 0.769712 1.459037 5 6 0 0.994861 1.328940 0.072008 6 6 0 2.055978 0.676780 -0.699664 7 1 0 2.698525 -1.268994 -1.340058 8 1 0 0.953438 -2.420832 0.019558 9 1 0 -0.261680 -1.156775 1.789437 10 1 0 -0.262123 1.153172 1.791778 11 1 0 0.951721 2.420939 0.023701 12 1 0 2.697604 1.272651 -1.337915 13 6 0 -0.512552 -0.749644 -0.906604 14 8 0 -1.675689 -1.162339 -0.183974 15 6 0 -2.333516 -0.000442 0.373920 16 6 0 -0.512686 0.750785 -0.905558 17 1 0 -3.375290 -0.000515 0.024882 18 1 0 -2.197418 -0.000966 1.463761 19 8 0 -1.676246 1.162280 -0.182838 20 1 0 1.459771 1.149392 2.192432 21 1 0 1.460051 -1.152815 2.190785 22 1 0 -0.443774 -1.350569 -1.808946 23 1 0 -0.444007 1.352798 -1.807227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465140 0.000000 3 C 2.537535 1.519516 0.000000 4 C 2.919329 2.531231 1.541958 0.000000 5 C 2.395556 2.657863 2.531315 1.519582 0.000000 6 C 1.351454 2.395551 2.919436 2.537466 1.465182 7 H 1.083570 2.211386 3.459130 3.985472 3.412574 8 H 2.187383 1.093896 2.199536 3.507651 3.750367 9 H 3.436195 2.137326 1.110516 2.189769 3.272191 10 H 3.863903 3.272383 2.189760 1.110497 2.137407 11 H 3.365734 3.750407 3.507688 2.199524 1.093918 12 H 2.146872 3.412572 3.985574 3.459044 2.211421 13 C 2.578349 1.888059 2.669164 3.072056 2.747814 14 O 3.799204 2.688865 2.935154 3.492582 3.661125 15 C 4.569637 3.597612 3.336241 3.335917 3.596735 16 C 2.945242 2.748226 3.072285 2.669238 1.887483 17 H 5.521335 4.568880 4.412322 4.412111 4.568138 18 H 4.820240 3.728820 3.023379 3.022838 3.727769 19 O 4.192358 3.662067 3.493464 2.935705 2.688407 20 H 3.471878 3.295803 2.184262 1.105054 2.178205 21 H 2.990900 2.178202 1.105051 2.184284 3.296169 22 H 2.817111 2.367147 3.517651 4.067255 3.575950 23 H 3.404009 3.576137 4.067498 3.517993 2.366946 6 7 8 9 10 6 C 0.000000 7 H 2.146860 0.000000 8 H 3.365720 2.494116 0.000000 9 H 3.863818 4.309193 2.491349 0.000000 10 H 3.436251 4.943755 4.170354 2.309948 0.000000 11 H 2.187403 4.304273 4.841773 4.170157 2.491334 12 H 1.083564 2.541646 4.304261 4.943663 4.309203 13 C 2.945311 3.281558 2.408272 2.738125 3.311296 14 O 4.192093 4.525666 2.921907 2.427716 3.356093 15 C 4.569341 5.465197 4.097308 2.762843 2.762574 16 C 2.577965 3.818399 3.614486 3.311312 2.738671 17 H 5.521084 6.353214 4.959421 3.761005 3.760947 18 H 4.819867 5.782694 4.227217 2.277946 2.277058 19 O 3.798989 5.137010 4.449145 3.356916 2.428773 20 H 2.990492 4.456634 4.210018 2.905892 1.767896 21 H 3.472354 3.743550 2.564907 1.767896 2.905626 22 H 3.404323 3.178137 2.537931 3.608195 4.389410 23 H 2.816669 4.119168 4.419308 4.389441 3.609123 11 12 13 14 15 11 H 0.000000 12 H 2.494127 0.000000 13 C 3.614161 3.818482 0.000000 14 O 4.448179 5.136775 1.430175 0.000000 15 C 4.096160 5.464734 2.348820 1.447062 0.000000 16 C 2.407784 3.281042 1.500429 2.352298 2.348793 17 H 4.958474 6.352811 3.102278 2.069324 1.098690 18 H 4.225692 5.782104 3.002985 2.082311 1.098306 19 O 2.921145 4.525146 2.352333 2.324620 1.447034 20 H 2.564828 3.743096 4.135265 4.563170 4.360979 21 H 4.210270 4.457146 3.694257 3.933503 4.361206 22 H 4.419307 4.119637 1.086307 2.047823 3.187298 23 H 2.537967 3.177483 2.288249 3.236960 3.187304 16 17 18 19 20 16 C 0.000000 17 H 3.102366 0.000000 18 H 3.002852 1.859504 0.000000 19 O 1.430219 2.069297 2.082318 0.000000 20 H 3.694187 5.422027 3.902476 3.934041 0.000000 21 H 4.135544 5.422127 3.902871 4.564002 2.302208 22 H 2.288350 3.712055 3.950608 3.236916 5.087663 23 H 1.086344 3.712210 3.950505 2.047767 4.434300 21 22 23 21 H 0.000000 22 H 4.434130 0.000000 23 H 5.087990 2.703367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263960 1.1206210 1.0408864 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6121103389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000092 0.000000 0.000093 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518499276587E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.83D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 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 0.002289221 0.004865176 -0.005389496 2 6 -0.054386618 0.013853270 -0.027193630 3 6 0.000362963 0.000066256 0.000437505 4 6 0.000357501 -0.000059782 0.000423396 5 6 -0.054351419 -0.013828257 -0.027216157 6 6 0.002293147 -0.004853953 -0.005400532 7 1 0.002370242 -0.001010247 0.003349547 8 1 -0.000683584 0.000601128 -0.000471046 9 1 0.000476931 0.000214739 0.001639220 10 1 0.000476641 -0.000216545 0.001635582 11 1 -0.000678834 -0.000599762 -0.000470372 12 1 0.002369262 0.001006127 0.003350552 13 6 0.045008513 -0.017940887 0.034873426 14 8 0.002832108 0.001901945 -0.002783614 15 6 0.005150068 -0.000000395 -0.002724763 16 6 0.044983405 0.017900088 0.034912159 17 1 0.000441735 0.000000262 -0.000363929 18 1 0.000074515 -0.000000635 -0.000149046 19 8 0.002837793 -0.001907637 -0.002779066 20 1 0.001159229 0.000548265 -0.001669719 21 1 0.001161642 -0.000543092 -0.001669456 22 1 -0.002275464 0.003032848 -0.001170656 23 1 -0.002268996 -0.003028912 -0.001169905 ------------------------------------------------------------------- Cartesian Forces: Max 0.054386618 RMS 0.014830249 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 = 0.000006224 at pt 45 Maximum DWI gradient std dev = 0.001904360 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80382 # 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 2.057005 -0.673327 -0.702332 2 6 0 0.979118 -1.324559 0.061326 3 6 0 0.725981 -0.772214 1.457766 4 6 0 0.725581 0.769682 1.459061 5 6 0 0.978016 1.324585 0.063434 6 6 0 2.056510 0.675437 -0.701220 7 1 0 2.707304 -1.272831 -1.327398 8 1 0 0.950461 -2.418534 0.017628 9 1 0 -0.259779 -1.156048 1.795749 10 1 0 -0.260223 1.152438 1.798076 11 1 0 0.948762 2.418647 0.021773 12 1 0 2.706379 1.276472 -1.325252 13 6 0 -0.498612 -0.754961 -0.895672 14 8 0 -1.674940 -1.161891 -0.184629 15 6 0 -2.331844 -0.000442 0.373051 16 6 0 -0.498754 0.756089 -0.894615 17 1 0 -3.373575 -0.000514 0.023482 18 1 0 -2.197104 -0.000968 1.463190 19 8 0 -1.675495 1.161831 -0.183493 20 1 0 1.464360 1.151490 2.185776 21 1 0 1.464649 -1.154893 2.184130 22 1 0 -0.451256 -1.339498 -1.812763 23 1 0 -0.451465 1.341742 -1.811041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472792 0.000000 3 C 2.539178 1.522894 0.000000 4 C 2.920032 2.530571 1.541897 0.000000 5 C 2.396303 2.649145 2.530661 1.522962 0.000000 6 C 1.348765 2.396296 2.920140 2.539108 1.472833 7 H 1.083052 2.217624 3.454475 3.982894 3.416346 8 H 2.188271 1.095223 2.198809 3.506141 3.743501 9 H 3.441063 2.138103 1.110533 2.189231 3.269035 10 H 3.867169 3.269217 2.189222 1.110514 2.138189 11 H 3.363456 3.743538 3.506180 2.198793 1.095246 12 H 2.147425 3.416342 3.982998 3.454388 2.217657 13 C 2.564220 1.850398 2.653035 3.060711 2.724853 14 O 3.799227 2.670390 2.934916 3.492162 3.644485 15 C 4.568503 3.579516 3.335046 3.334720 3.578650 16 C 2.934640 2.725257 3.060945 2.653106 1.849837 17 H 5.520025 4.549776 4.411240 4.411027 4.549046 18 H 4.820684 3.715576 3.023123 3.022583 3.714538 19 O 4.191486 3.645414 3.493042 2.935460 2.669941 20 H 3.467327 3.298419 2.185369 1.104394 2.184222 21 H 2.985708 2.184221 1.104391 2.185392 3.298784 22 H 2.822802 2.357627 3.521939 4.066745 3.558127 23 H 3.403258 3.558299 4.066975 3.522252 2.357407 6 7 8 9 10 6 C 0.000000 7 H 2.147413 0.000000 8 H 3.363443 2.491631 0.000000 9 H 3.867090 4.309439 2.494046 0.000000 10 H 3.441113 4.945375 4.169843 2.308487 0.000000 11 H 2.188288 4.305780 4.837184 4.169653 2.494029 12 H 1.083046 2.549304 4.305769 4.945290 4.309441 13 C 2.934706 3.276045 2.387762 2.731604 3.309271 14 O 4.191224 4.530153 2.917669 2.434053 3.359861 15 C 4.568208 5.468411 4.092313 2.766397 2.766124 16 C 2.563841 3.818720 3.607027 3.309296 2.732137 17 H 5.519775 6.357731 4.954205 3.764560 3.764497 18 H 4.820314 5.784309 4.223913 2.279920 2.279036 19 O 3.799011 5.142473 4.444673 3.360686 2.435097 20 H 2.985299 4.445744 4.208329 2.906804 1.767624 21 H 3.467802 3.726786 2.560256 1.767623 2.906544 22 H 3.403584 3.196329 2.545478 3.618242 4.391400 23 H 2.822341 4.128889 4.410114 4.391427 3.619135 11 12 13 14 15 11 H 0.000000 12 H 2.491638 0.000000 13 C 3.606714 3.818799 0.000000 14 O 4.443723 5.142236 1.433500 0.000000 15 C 4.091182 5.467947 2.353656 1.446200 0.000000 16 C 2.387294 3.275535 1.511050 2.359267 2.353622 17 H 4.953275 6.357328 3.111181 2.068204 1.098817 18 H 4.222404 5.783719 3.002934 2.082236 1.098434 19 O 2.916924 4.529634 2.359310 2.323723 1.446172 20 H 2.560164 3.726332 4.121060 4.563525 4.361661 21 H 4.208577 4.446256 3.674169 3.932949 4.361895 22 H 4.410128 4.129362 1.088569 2.044447 3.179224 23 H 2.545500 3.195659 2.288293 3.226498 3.179236 16 17 18 19 20 16 C 0.000000 17 H 3.111261 0.000000 18 H 3.002794 1.859258 0.000000 19 O 1.433542 2.068177 2.082244 0.000000 20 H 3.674094 5.422936 3.905971 3.933475 0.000000 21 H 4.121344 5.423043 3.906371 4.564357 2.306384 22 H 2.288392 3.701975 3.946076 3.226442 5.085560 23 H 1.088606 3.702141 3.945974 2.044390 4.436342 21 22 23 21 H 0.000000 22 H 4.436206 0.000000 23 H 5.085870 2.681241 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317374 1.1247306 1.0438164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8989921960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612471827548E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117002 0.003671378 -0.004594703 2 6 -0.053570711 0.014052897 -0.027667686 3 6 0.000013042 0.000129923 -0.000258546 4 6 0.000007809 -0.000121998 -0.000272616 5 6 -0.053524517 -0.014022406 -0.027683966 6 6 0.001120979 -0.003662209 -0.004603941 7 1 0.002311932 -0.001022952 0.003511562 8 1 -0.000916714 0.000662332 -0.000567592 9 1 0.000558547 0.000178110 0.001757785 10 1 0.000558198 -0.000179982 0.001753890 11 1 -0.000911769 -0.000660778 -0.000566977 12 1 0.002311008 0.001018445 0.003512414 13 6 0.044238474 -0.016201864 0.035020484 14 8 0.003604518 0.001927308 -0.002826783 15 6 0.005584593 -0.000000774 -0.002847999 16 6 0.044206685 0.016157540 0.035052228 17 1 0.000481955 0.000000205 -0.000390011 18 1 0.000094511 -0.000000598 -0.000159306 19 8 0.003610128 -0.001933974 -0.002823098 20 1 0.001302070 0.000577377 -0.001930690 21 1 0.001304766 -0.000571698 -0.001930731 22 1 -0.001754244 0.003014042 -0.000741987 23 1 -0.001748261 -0.003010323 -0.000741732 ------------------------------------------------------------------- Cartesian Forces: Max 0.053570711 RMS 0.014643618 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= -0.0010531212 Current lowest Hessian eigenvalue = 0.0006211664 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001578951 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06152 # 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 2.057178 -0.672295 -0.703661 2 6 0 0.962317 -1.320104 0.052543 3 6 0 0.725936 -0.772163 1.457569 4 6 0 0.725534 0.769635 1.458860 5 6 0 0.961232 1.320140 0.054647 6 6 0 2.056684 0.674407 -0.702551 7 1 0 2.715967 -1.276762 -1.313947 8 1 0 0.946586 -2.416003 0.015313 9 1 0 -0.257537 -1.155468 1.802574 10 1 0 -0.257982 1.151851 1.804885 11 1 0 0.944905 2.416123 0.019460 12 1 0 2.715039 1.280385 -1.311797 13 6 0 -0.484774 -0.759817 -0.884580 14 8 0 -1.673990 -1.161433 -0.185303 15 6 0 -2.330009 -0.000442 0.372133 16 6 0 -0.484928 0.760930 -0.883515 17 1 0 -3.371678 -0.000513 0.021963 18 1 0 -2.196704 -0.000970 1.462573 19 8 0 -1.674544 1.161371 -0.184165 20 1 0 1.469551 1.153703 2.178057 21 1 0 1.469851 -1.157084 2.176410 22 1 0 -0.456926 -1.328367 -1.815095 23 1 0 -0.457114 1.330624 -1.813373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479939 0.000000 3 C 2.540294 1.526504 0.000000 4 C 2.920433 2.529980 1.541798 0.000000 5 C 2.397066 2.640245 2.530077 1.526573 0.000000 6 C 1.346703 2.397057 2.920544 2.540222 1.479978 7 H 1.082512 2.223614 3.449079 3.979701 3.419948 8 H 2.188803 1.096644 2.197954 3.504423 3.736379 9 H 3.445660 2.139570 1.110481 2.188741 3.266386 10 H 3.870436 3.266557 2.188733 1.110462 2.139658 11 H 3.361306 3.736414 3.504465 2.197935 1.096669 12 H 2.148387 3.419941 3.979808 3.448991 2.223644 13 C 2.549884 1.812786 2.636595 3.048898 2.701722 14 O 3.798627 2.651767 2.934315 3.491419 3.627696 15 C 4.566851 3.561329 3.333545 3.333217 3.560478 16 C 2.923830 2.702115 3.049137 2.636667 1.812247 17 H 5.518179 4.530538 4.409858 4.409642 4.529824 18 H 4.820659 3.702393 3.022679 3.022138 3.701371 19 O 4.190221 3.628607 3.492299 2.934853 2.651330 20 H 3.461772 3.300730 2.186556 1.103773 2.189740 21 H 2.979057 2.189744 1.103770 2.186580 3.301093 22 H 2.826028 2.345718 3.524040 4.064308 3.538601 23 H 3.400707 3.538755 4.064527 3.524326 2.345488 6 7 8 9 10 6 C 0.000000 7 H 2.148376 0.000000 8 H 3.361292 2.489079 0.000000 9 H 3.870363 4.309192 2.496630 0.000000 10 H 3.445703 4.946680 4.169309 2.307320 0.000000 11 H 2.188818 4.307206 4.832128 4.169127 2.496611 12 H 1.082507 2.557147 4.307195 4.946604 4.309186 13 C 2.923892 3.270524 2.366759 2.725614 3.307436 14 O 4.189963 4.534188 2.912321 2.440907 3.364106 15 C 4.566558 5.471173 4.086359 2.770449 2.770173 16 C 2.549514 3.818794 3.598615 3.307470 2.726136 17 H 5.517931 6.361831 4.947933 3.768603 3.768535 18 H 4.820291 5.785416 4.219860 2.282287 2.281407 19 O 3.798411 5.147571 4.439338 3.364935 2.441938 20 H 2.978649 4.433373 4.206395 2.907936 1.767380 21 H 3.462247 3.708061 2.555196 1.767378 2.907682 22 H 3.401043 3.212641 2.550135 3.627282 4.392643 23 H 2.825549 4.137189 4.399055 4.392671 3.628141 11 12 13 14 15 11 H 0.000000 12 H 2.489080 0.000000 13 C 3.598314 3.818867 0.000000 14 O 4.438406 5.147334 1.436844 0.000000 15 C 4.085246 5.470709 2.358150 1.445336 0.000000 16 C 2.366315 3.270022 1.520748 2.365767 2.358107 17 H 4.947022 6.361427 3.119709 2.067085 1.098951 18 H 4.218368 5.784827 3.002612 2.082162 1.098558 19 O 2.911594 4.533670 2.365819 2.322805 1.445307 20 H 2.555092 3.707610 4.106177 4.563680 4.362347 21 H 4.206639 4.433885 3.653497 3.932105 4.362588 22 H 4.399082 4.137664 1.090817 2.040915 3.171087 23 H 2.550145 3.211956 2.287655 3.215859 3.171106 16 17 18 19 20 16 C 0.000000 17 H 3.119779 0.000000 18 H 3.002465 1.859010 0.000000 19 O 1.436882 2.067058 2.082171 0.000000 20 H 3.653420 5.423879 3.909810 3.932618 0.000000 21 H 4.106468 5.423994 3.910216 4.564512 2.310788 22 H 2.287748 3.692392 3.941055 3.215793 5.081068 23 H 1.090853 3.692570 3.940956 2.040858 4.435634 21 22 23 21 H 0.000000 22 H 4.435529 0.000000 23 H 5.081364 2.658992 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375250 1.1290931 1.0468842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2171448963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000178 0.000000 0.000155 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704351365420E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.37D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011361 0.002733130 -0.003772619 2 6 -0.051634952 0.013794732 -0.027310930 3 6 -0.000291803 0.000178155 -0.000964841 4 6 -0.000296556 -0.000168726 -0.000978226 5 6 -0.051577468 -0.013759148 -0.027319584 6 6 -0.000006626 -0.002726034 -0.003780377 7 1 0.002203917 -0.001012156 0.003617283 8 1 -0.001120199 0.000691419 -0.000649939 9 1 0.000635917 0.000129972 0.001832361 10 1 0.000635464 -0.000131845 0.001828230 11 1 -0.001115085 -0.000689633 -0.000649334 12 1 0.002203133 0.001007290 0.003617935 13 6 0.042376200 -0.014288972 0.034331022 14 8 0.004359194 0.001904125 -0.002814090 15 6 0.005935593 -0.000001234 -0.002911023 16 6 0.042337791 0.014241876 0.034354537 17 1 0.000516658 0.000000132 -0.000410415 18 1 0.000116219 -0.000000560 -0.000166976 19 8 0.004364495 -0.001911902 -0.002811175 20 1 0.001418824 0.000582507 -0.002151886 21 1 0.001421805 -0.000576461 -0.002152352 22 1 -0.001238192 0.002922305 -0.000368635 23 1 -0.001232968 -0.002918973 -0.000368967 ------------------------------------------------------------------- Cartesian Forces: Max 0.051634952 RMS 0.014135652 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387085 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31922 # 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 2.056993 -0.671495 -0.704773 2 6 0 0.945574 -1.315608 0.043612 3 6 0 0.725797 -0.772097 1.457132 4 6 0 0.725394 0.769572 1.458418 5 6 0 0.944509 1.315657 0.045714 6 6 0 2.056501 0.673609 -0.703666 7 1 0 2.724520 -1.280791 -1.299581 8 1 0 0.941804 -2.413302 0.012602 9 1 0 -0.254903 -1.155070 1.809921 10 1 0 -0.255350 1.151445 1.812216 11 1 0 0.940145 2.413429 0.016752 12 1 0 2.723589 1.284394 -1.297429 13 6 0 -0.471098 -0.764238 -0.873354 14 8 0 -1.672815 -1.160966 -0.185997 15 6 0 -2.327988 -0.000443 0.371162 16 6 0 -0.471265 0.765335 -0.872282 17 1 0 -3.369571 -0.000513 0.020305 18 1 0 -2.196197 -0.000972 1.461902 19 8 0 -1.673367 1.160902 -0.184859 20 1 0 1.475392 1.155992 2.169209 21 1 0 1.475704 -1.159349 2.167560 22 1 0 -0.460878 -1.317191 -1.816161 23 1 0 -0.461047 1.319461 -1.814441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486678 0.000000 3 C 2.540873 1.530276 0.000000 4 C 2.920483 2.529453 1.541669 0.000000 5 C 2.397837 2.631266 2.529555 1.530344 0.000000 6 C 1.345104 2.397825 2.920597 2.540800 1.486715 7 H 1.081957 2.229355 3.442837 3.975808 3.423419 8 H 2.189102 1.098139 2.197016 3.502557 3.729107 9 H 3.449984 2.141674 1.110361 2.188329 3.264277 10 H 3.873664 3.264434 2.188321 1.110342 2.141764 11 H 3.359271 3.729138 3.502601 2.196995 1.098163 12 H 2.149673 3.423410 3.975919 3.442749 2.229380 13 C 2.535402 1.775330 2.619882 3.036663 2.678543 14 O 3.797391 2.632982 2.933331 3.490341 3.610781 15 C 4.564648 3.543044 3.331724 3.331395 3.542213 16 C 2.912839 2.678921 3.036910 2.619957 1.774821 17 H 5.515755 4.511153 4.408157 4.407940 4.510459 18 H 4.820136 3.689247 3.022037 3.021497 3.688243 19 O 4.188505 3.611670 3.491219 2.933863 2.632564 20 H 3.455104 3.302678 2.187801 1.103196 2.194666 21 H 2.970891 2.194678 1.103192 2.187826 3.303036 22 H 2.826974 2.331709 3.524170 4.060134 3.517611 23 H 3.396438 3.517745 4.060345 3.524433 2.331476 6 7 8 9 10 6 C 0.000000 7 H 2.149661 0.000000 8 H 3.359258 2.486460 0.000000 9 H 3.873600 4.308337 2.499122 0.000000 10 H 3.450021 4.947593 4.168838 2.306517 0.000000 11 H 2.189116 4.308595 4.826734 4.168667 2.499100 12 H 1.081952 2.565186 4.308584 4.947527 4.308323 13 C 2.912895 3.265038 2.345341 2.720193 3.305854 14 O 4.188251 4.537728 2.905860 2.448305 3.368873 15 C 4.564356 5.473437 4.079461 2.775045 2.774763 16 C 2.535044 3.818672 3.589362 3.305901 2.720703 17 H 5.515509 6.365466 4.940604 3.773179 3.773105 18 H 4.819771 5.785947 4.215075 2.285100 2.284223 19 O 3.797175 5.152270 4.433176 3.369705 2.449320 20 H 2.970487 4.419360 4.204228 2.909299 1.767182 21 H 3.455575 3.687188 2.549763 1.767180 2.909053 22 H 3.396782 3.227218 2.552127 3.635544 4.393350 23 H 2.826481 4.144180 4.386297 4.393381 3.636369 11 12 13 14 15 11 H 0.000000 12 H 2.486457 0.000000 13 C 3.589075 3.818738 0.000000 14 O 4.432265 5.152033 1.440131 0.000000 15 C 4.078367 5.472974 2.362254 1.444470 0.000000 16 C 2.344925 3.264548 1.529573 2.371781 2.362200 17 H 4.939715 6.365062 3.127786 2.065961 1.099088 18 H 4.213601 5.785359 3.001993 2.082087 1.098674 19 O 2.905154 4.537212 2.371843 2.321869 1.444441 20 H 2.549649 3.686742 4.090635 4.563606 4.363029 21 H 4.204467 4.419869 3.632259 3.930955 4.363277 22 H 4.386339 4.144655 1.093046 2.037310 3.162959 23 H 2.552131 3.226521 2.286383 3.205110 3.162985 16 17 18 19 20 16 C 0.000000 17 H 3.127844 0.000000 18 H 3.001838 1.858765 0.000000 19 O 1.440164 2.065934 2.082097 0.000000 20 H 3.632183 5.424846 3.914003 3.931456 0.000000 21 H 4.090934 5.424970 3.914415 4.564438 2.315342 22 H 2.286467 3.683307 3.935666 3.205031 5.074343 23 H 1.093080 3.683495 3.935571 2.037253 4.432380 21 22 23 21 H 0.000000 22 H 4.432302 0.000000 23 H 5.074627 2.636652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437361 1.1337161 1.0500935 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5663081615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792203860839E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061729 0.002005435 -0.002940013 2 6 -0.048599973 0.013063815 -0.026122162 3 6 -0.000529223 0.000209234 -0.001638320 4 6 -0.000533244 -0.000198288 -0.001650386 5 6 -0.048531586 -0.013023769 -0.026122258 6 6 -0.001055548 -0.002000370 -0.002946494 7 1 0.002054220 -0.000979468 0.003664767 8 1 -0.001282588 0.000684765 -0.000712670 9 1 0.000706650 0.000074208 0.001862214 10 1 0.000706053 -0.000076024 0.001857882 11 1 -0.001277322 -0.000682718 -0.000712014 12 1 0.002053677 0.000974274 0.003665179 13 6 0.039451388 -0.012246412 0.032786189 14 8 0.005056945 0.001831002 -0.002746106 15 6 0.006197227 -0.000001799 -0.002916702 16 6 0.039406957 0.012197552 0.032800675 17 1 0.000545012 0.000000042 -0.000424880 18 1 0.000139125 -0.000000518 -0.000172006 19 8 0.005061688 -0.001840029 -0.002743901 20 1 0.001505467 0.000563375 -0.002323528 21 1 0.001508722 -0.000557113 -0.002324540 22 1 -0.000763103 0.002772349 -0.000069986 23 1 -0.000758816 -0.002769540 -0.000070940 ------------------------------------------------------------------- Cartesian Forces: Max 0.048599973 RMS 0.013306932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307774 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57692 # 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 2.056435 -0.670868 -0.705666 2 6 0 0.928889 -1.311130 0.034600 3 6 0 0.725578 -0.772018 1.456432 4 6 0 0.725174 0.769497 1.457715 5 6 0 0.927850 1.311194 0.036704 6 6 0 2.055946 0.672984 -0.704561 7 1 0 2.732993 -1.284938 -1.284105 8 1 0 0.936087 -2.410505 0.009478 9 1 0 -0.251802 -1.154893 1.817838 10 1 0 -0.252252 1.151261 1.820115 11 1 0 0.934450 2.410641 0.013631 12 1 0 2.732061 1.288519 -1.281951 13 6 0 -0.457655 -0.768233 -0.862018 14 8 0 -1.671378 -1.160493 -0.186716 15 6 0 -2.325744 -0.000444 0.370128 16 6 0 -0.457839 0.769313 -0.860943 17 1 0 -3.367206 -0.000513 0.018479 18 1 0 -2.195553 -0.000975 1.461168 19 8 0 -1.671930 1.160426 -0.185577 20 1 0 1.481967 1.158319 2.159119 21 1 0 1.482294 -1.161648 2.157464 22 1 0 -0.463228 -1.305927 -1.816184 23 1 0 -0.463381 1.308207 -1.814468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493080 0.000000 3 C 2.540881 1.534140 0.000000 4 C 2.920123 2.528985 1.541515 0.000000 5 C 2.398622 2.622326 2.529093 1.534205 0.000000 6 C 1.343852 2.398609 2.920239 2.540807 1.493112 7 H 1.081391 2.234829 3.435599 3.971097 3.426803 8 H 2.189280 1.099685 2.196049 3.500612 3.721807 9 H 3.454028 2.144384 1.110171 2.188024 3.262761 10 H 3.876822 3.262902 2.188017 1.110152 2.144475 11 H 3.357370 3.721835 3.500660 2.196026 1.099709 12 H 2.151226 3.426793 3.971212 3.435513 2.234847 13 C 2.520828 1.738150 2.602934 3.024046 2.655436 14 O 3.795475 2.614013 2.931936 3.488907 3.593764 15 C 4.561830 3.524644 3.329557 3.329227 3.523839 16 C 2.901690 2.655796 3.024302 2.603016 1.737682 17 H 5.512680 4.491593 4.406111 4.405892 4.490926 18 H 4.819059 3.676105 3.021182 3.020643 3.675124 19 O 4.186267 3.594625 3.489782 2.932463 2.613617 20 H 3.447162 3.304187 2.189084 1.102672 2.198877 21 H 2.961083 2.198898 1.102668 2.189110 3.304539 22 H 2.825819 2.315905 3.522547 4.054392 3.495371 23 H 3.390524 3.495482 4.054596 3.522790 2.315679 6 7 8 9 10 6 C 0.000000 7 H 2.151215 0.000000 8 H 3.357356 2.483773 0.000000 9 H 3.876768 4.306735 2.501561 0.000000 10 H 3.454057 4.948023 4.168540 2.306155 0.000000 11 H 2.189293 4.310009 4.821148 4.168380 2.501536 12 H 1.081386 2.573458 4.309999 4.947969 4.306713 13 C 2.901739 3.259659 2.323592 2.715421 3.304615 14 O 4.186018 4.540731 2.898257 2.456312 3.374240 15 C 4.561542 5.475147 4.071609 2.780262 2.779974 16 C 2.520486 3.818432 3.579371 3.304677 2.715920 17 H 5.512436 6.368587 4.932187 3.778364 3.778282 18 H 4.818698 5.785815 4.209562 2.288430 2.287556 19 O 3.795260 5.156541 4.426211 3.375076 2.457309 20 H 2.960686 4.403448 4.201838 2.910906 1.767056 21 H 3.447627 3.663856 2.543979 1.767054 2.910671 22 H 3.390875 3.240274 2.551708 3.643299 4.393740 23 H 2.825316 4.150000 4.371968 4.393778 3.644091 11 12 13 14 15 11 H 0.000000 12 H 2.483767 0.000000 13 C 3.579100 3.818489 0.000000 14 O 4.425322 5.156305 1.443269 0.000000 15 C 4.070538 5.474686 2.365891 1.443601 0.000000 16 C 2.323210 3.259185 1.537546 2.377269 2.365825 17 H 4.931321 6.368185 3.135308 2.064822 1.099227 18 H 4.208108 5.785230 3.001028 2.082009 1.098780 19 O 2.897574 4.540218 2.377343 2.320919 1.443572 20 H 2.543856 3.663421 4.074433 4.563268 4.363700 21 H 4.202071 4.403954 3.610464 3.929482 4.363957 22 H 4.372025 4.150473 1.095253 2.033702 3.154872 23 H 2.551712 3.239570 2.284469 3.194263 3.154905 16 17 18 19 20 16 C 0.000000 17 H 3.135351 0.000000 18 H 3.000866 1.858527 0.000000 19 O 1.443296 2.064795 2.082019 0.000000 20 H 3.610394 5.425837 3.918578 3.929971 0.000000 21 H 4.074740 5.425969 3.918999 4.564099 2.319968 22 H 2.284543 3.674667 3.929999 3.194172 5.065503 23 H 1.095285 3.674866 3.929907 2.033646 4.426764 21 22 23 21 H 0.000000 22 H 4.426708 0.000000 23 H 5.065775 2.614135 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503526 1.1386187 1.0534532 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9468323677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000268 0.000000 0.000201 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874044371936E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002006775 0.001439630 -0.002099243 2 6 -0.044425970 0.011836018 -0.024084123 3 6 -0.000678044 0.000220869 -0.002239422 4 6 -0.000681089 -0.000208425 -0.002249565 5 6 -0.044348131 -0.011792536 -0.024075401 6 6 -0.001998515 -0.001436529 -0.002104518 7 1 0.001867571 -0.000924104 0.003647285 8 1 -0.001394201 0.000639464 -0.000750492 9 1 0.000768226 0.000014426 0.001845667 10 1 0.000767446 -0.000016130 0.001841193 11 1 -0.001388806 -0.000637164 -0.000749722 12 1 0.001867389 0.000918625 0.003647428 13 6 0.035446110 -0.010083493 0.030328633 14 8 0.005653536 0.001702950 -0.002618954 15 6 0.006355779 -0.000002494 -0.002863907 16 6 0.035397138 0.010034299 0.030333913 17 1 0.000565392 -0.000000064 -0.000432398 18 1 0.000162809 -0.000000474 -0.000174132 19 8 0.005657492 -0.001713369 -0.002617429 20 1 0.001557425 0.000519177 -0.002434293 21 1 0.001560917 -0.000512872 -0.002435964 22 1 -0.000354487 0.002573463 0.000143495 23 1 -0.000351211 -0.002571266 0.000141949 ------------------------------------------------------------------- Cartesian Forces: Max 0.044425970 RMS 0.012143810 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 = 0.000005561 at pt 19 Maximum DWI gradient std dev = 0.001351616 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83462 # 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 2.055464 -0.670373 -0.706318 2 6 0 0.912262 -1.306750 0.025576 3 6 0 0.725298 -0.771929 1.455437 4 6 0 0.724893 0.769414 1.456716 5 6 0 0.911256 1.306831 0.027685 6 6 0 2.054978 0.672490 -0.705215 7 1 0 2.741452 -1.289236 -1.267205 8 1 0 0.929354 -2.407701 0.005902 9 1 0 -0.248108 -1.154986 1.826436 10 1 0 -0.248562 1.151346 1.828690 11 1 0 0.927743 2.407849 0.010059 12 1 0 2.740521 1.292790 -1.265052 13 6 0 -0.444542 -0.771787 -0.850608 14 8 0 -1.669628 -1.160015 -0.187466 15 6 0 -2.323215 -0.000445 0.369015 16 6 0 -0.444746 0.772848 -0.849533 17 1 0 -3.364509 -0.000513 0.016436 18 1 0 -2.194725 -0.000977 1.460352 19 8 0 -1.670178 1.159945 -0.186327 20 1 0 1.489432 1.160634 2.147585 21 1 0 1.489776 -1.163934 2.145921 22 1 0 -0.464097 -1.294465 -1.815389 23 1 0 -0.464237 1.296754 -1.813681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499184 0.000000 3 C 2.540243 1.538015 0.000000 4 C 2.919267 2.528581 1.541343 0.000000 5 C 2.399439 2.613582 2.528695 1.538076 0.000000 6 C 1.342864 2.399426 2.919385 2.540170 1.499211 7 H 1.080817 2.239984 3.427136 3.965387 3.430149 8 H 2.189449 1.101260 2.195117 3.498674 3.714640 9 H 3.457764 2.147693 1.109907 2.187861 3.261928 10 H 3.879879 3.262050 2.187855 1.109888 2.147783 11 H 3.355652 3.714663 3.498726 2.195093 1.101282 12 H 2.153020 3.430139 3.965506 3.427053 2.239994 13 C 2.506219 1.701411 2.585801 3.011083 2.632535 14 O 3.792791 2.594816 2.930087 3.487084 3.576671 15 C 4.558286 3.506094 3.327000 3.326670 3.505321 16 C 2.890406 2.632871 3.011349 2.585894 1.700996 17 H 5.508829 4.471813 4.403672 4.403453 4.471179 18 H 4.817329 3.662922 3.020088 3.019550 3.661968 19 O 4.183403 3.577496 3.487955 2.930609 2.594451 20 H 3.437694 3.305152 2.190381 1.102213 2.202190 21 H 2.949385 2.202222 1.102208 2.190407 3.305494 22 H 2.822715 2.298623 3.519376 4.047216 3.472068 23 H 3.383007 3.472153 4.047416 3.519604 2.298415 6 7 8 9 10 6 C 0.000000 7 H 2.153009 0.000000 8 H 3.355636 2.481022 0.000000 9 H 3.879836 4.304197 2.504007 0.000000 10 H 3.457785 4.947847 4.168556 2.306333 0.000000 11 H 2.189462 4.311540 4.815552 4.168410 2.503979 12 H 1.080813 2.582027 4.311529 4.947808 4.304168 13 C 2.890446 3.254514 2.301611 2.711456 3.303860 14 O 4.183160 4.543145 2.889432 2.465064 3.380340 15 C 4.558002 5.476226 4.062750 2.786235 2.785939 16 C 2.505897 3.818180 3.568727 3.303940 2.711942 17 H 5.508590 6.371131 4.922593 3.784292 3.784201 18 H 4.816972 5.784897 4.203286 2.292395 2.291522 19 O 3.792578 5.160355 4.418440 3.381183 2.466041 20 H 2.948999 4.385226 4.199227 2.912778 1.767032 21 H 3.438151 3.637558 2.537855 1.767029 2.912555 22 H 3.383362 3.252089 2.549138 3.650889 4.394060 23 H 2.822207 4.154807 4.356141 4.394109 3.651648 11 12 13 14 15 11 H 0.000000 12 H 2.481013 0.000000 13 C 3.568473 3.818228 0.000000 14 O 4.417579 5.160121 1.446138 0.000000 15 C 4.061706 5.475769 2.368937 1.442723 0.000000 16 C 2.301272 3.254062 1.544636 2.382148 2.368858 17 H 4.921756 6.370732 3.142108 2.063648 1.099366 18 H 4.201856 5.784316 2.999638 2.081922 1.098875 19 O 2.888776 4.542638 2.382235 2.319960 1.442694 20 H 2.537727 3.637139 4.057545 4.562623 4.364366 21 H 4.199455 4.385726 3.588112 3.927663 4.364630 22 H 4.356215 4.155278 1.097441 2.030152 3.146812 23 H 2.549151 3.251382 2.281832 3.183277 3.146853 16 17 18 19 20 16 C 0.000000 17 H 3.142134 0.000000 18 H 2.999467 1.858303 0.000000 19 O 1.446157 2.063621 2.081931 0.000000 20 H 3.588055 5.426860 3.923601 3.928140 0.000000 21 H 4.057862 5.427001 3.924031 4.563453 2.324569 22 H 2.281893 3.666372 3.924113 3.183175 5.054597 23 H 1.097469 3.666580 3.924027 2.030097 4.418935 21 22 23 21 H 0.000000 22 H 4.418895 0.000000 23 H 5.054859 2.591219 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573640 1.1438379 1.0569812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3600643604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000318 0.000000 0.000221 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947771540107E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002815662 0.000993017 -0.001243401 2 6 -0.039044426 0.010084813 -0.021174730 3 6 -0.000713514 0.000209161 -0.002727170 4 6 -0.000715369 -0.000195283 -0.002734833 5 6 -0.038960160 -0.010039552 -0.021157899 6 6 -0.002804754 -0.000991800 -0.001247436 7 1 0.001645974 -0.000842436 0.003552145 8 1 -0.001445277 0.000553281 -0.000757669 9 1 0.000817546 -0.000045741 0.001779089 10 1 0.000816552 0.000044205 0.001774560 11 1 -0.001439810 -0.000550774 -0.000756743 12 1 0.001646278 0.000836731 0.003552014 13 6 0.030323425 -0.007799424 0.026875275 14 8 0.006093058 0.001510269 -0.002423651 15 6 0.006385301 -0.000003340 -0.002745750 16 6 0.030272791 0.007752012 0.026872123 17 1 0.000574972 -0.000000187 -0.000430887 18 1 0.000186847 -0.000000429 -0.000172707 19 8 0.006096020 -0.001522212 -0.002422782 20 1 0.001568259 0.000448088 -0.002469035 21 1 0.001571932 -0.000441928 -0.002471450 22 1 -0.000031136 0.002328649 0.000266489 23 1 -0.000028851 -0.002327119 0.000264449 ------------------------------------------------------------------- Cartesian Forces: Max 0.039044426 RMS 0.010627218 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 = 0.000006016 at pt 19 Maximum DWI gradient std dev = 0.001564384 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09231 # 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 2.053997 -0.669983 -0.706671 2 6 0 0.895699 -1.302587 0.016625 3 6 0 0.724989 -0.771838 1.454087 4 6 0 0.724583 0.769329 1.455363 5 6 0 0.894733 1.302689 0.018744 6 6 0 2.053517 0.672100 -0.705570 7 1 0 2.750011 -1.293725 -1.248369 8 1 0 0.921440 -2.405020 0.001807 9 1 0 -0.243606 -1.155424 1.835921 10 1 0 -0.244066 1.151776 1.838151 11 1 0 0.919859 2.405181 0.005969 12 1 0 2.749082 1.297248 -1.246217 13 6 0 -0.431916 -0.774845 -0.839185 14 8 0 -1.667479 -1.159540 -0.188255 15 6 0 -2.320299 -0.000446 0.367794 16 6 0 -0.432143 0.775885 -0.838112 17 1 0 -3.361363 -0.000515 0.014103 18 1 0 -2.193629 -0.000979 1.459424 19 8 0 -1.668028 1.159466 -0.187116 20 1 0 1.498063 1.162863 2.134271 21 1 0 1.498428 -1.166131 2.132591 22 1 0 -0.463599 -1.282613 -1.814026 23 1 0 -0.463729 1.284908 -1.812330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504991 0.000000 3 C 2.538801 1.541796 0.000000 4 C 2.917765 2.528257 1.541167 0.000000 5 C 2.400324 2.605277 2.528376 1.541849 0.000000 6 C 1.342084 2.400312 2.917886 2.538730 1.505009 7 H 1.080244 2.244718 3.417067 3.958373 3.433511 8 H 2.189744 1.102833 2.194309 3.496865 3.707844 9 H 3.461128 2.151630 1.109555 2.187896 3.261942 10 H 3.882785 3.262042 2.187890 1.109537 2.151715 11 H 3.354216 3.707862 3.496923 2.194285 1.102853 12 H 2.155053 3.433502 3.958498 3.416991 2.244720 13 C 2.491650 1.665378 2.568566 2.997818 2.610017 14 O 3.789169 2.575329 2.927713 3.484821 3.559543 15 C 4.553813 3.487339 3.323982 3.323652 3.486607 16 C 2.879011 2.610323 2.998096 2.568674 1.665030 17 H 5.503982 4.451738 4.400768 4.400550 4.451147 18 H 4.814755 3.649631 3.018706 3.018171 3.648711 19 O 4.179748 3.560325 3.485687 2.928230 2.575002 20 H 3.426272 3.305406 2.191657 1.101842 2.204317 21 H 2.935341 2.204362 1.101836 2.191683 3.305733 22 H 2.817772 2.280214 3.514854 4.038706 3.447883 23 H 3.373874 3.447935 4.038903 3.515071 2.280036 6 7 8 9 10 6 C 0.000000 7 H 2.155041 0.000000 8 H 3.354198 2.478223 0.000000 9 H 3.882756 4.300432 2.506550 0.000000 10 H 3.461140 4.946875 4.169095 2.307201 0.000000 11 H 2.189758 4.313320 4.810203 4.168967 2.506518 12 H 1.080240 2.590974 4.313308 4.946853 4.300398 13 C 2.879042 3.249820 2.279541 2.708595 3.303828 14 O 4.179513 4.544894 2.879208 2.474816 3.387419 15 C 4.553536 5.476550 4.052751 2.793210 2.792903 16 C 2.491354 3.818076 3.557500 3.303930 2.709068 17 H 5.503750 6.372999 4.911638 3.791206 3.791103 18 H 4.814404 5.782985 4.196155 2.297190 2.296318 19 O 3.788960 5.163668 4.409829 3.388269 2.475769 20 H 2.934974 4.363995 4.196389 2.914940 1.767151 21 H 3.426714 3.607441 2.531403 1.767148 2.914733 22 H 3.374234 3.263033 2.544677 3.658782 4.394638 23 H 2.817265 4.158789 4.338819 4.394702 3.659506 11 12 13 14 15 11 H 0.000000 12 H 2.478214 0.000000 13 C 3.557267 3.818114 0.000000 14 O 4.409000 5.163439 1.448556 0.000000 15 C 4.051738 5.476099 2.371177 1.441826 0.000000 16 C 2.279252 3.249395 1.550730 2.386260 2.371082 17 H 4.910835 6.372608 3.147911 2.062409 1.099505 18 H 4.194752 5.782411 2.997683 2.081813 1.098954 19 O 2.878585 4.544397 2.386362 2.319006 1.441797 20 H 2.531273 3.607049 4.039922 4.561615 4.365044 21 H 4.196609 4.364483 3.565218 3.925472 4.365318 22 H 4.338913 4.159256 1.099613 2.026723 3.138730 23 H 2.544708 3.262329 2.278290 3.172059 3.138778 16 17 18 19 20 16 C 0.000000 17 H 3.147918 0.000000 18 H 2.997503 1.858105 0.000000 19 O 1.448565 2.062383 2.081822 0.000000 20 H 3.565180 5.427944 3.929190 3.925937 0.000000 21 H 4.040248 5.428095 3.929633 4.562442 2.328994 22 H 2.278335 3.658259 3.918044 3.171945 5.041579 23 H 1.099638 3.658476 3.917963 2.026670 4.408988 21 22 23 21 H 0.000000 22 H 4.408957 0.000000 23 H 5.041830 2.567522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647675 1.1494406 1.0607092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8087906158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000378 0.000000 0.000241 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101116829111 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.39D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003443117 0.000630855 -0.000358761 2 6 -0.032398259 0.007797282 -0.017390953 3 6 -0.000602103 0.000167684 -0.003052061 4 6 -0.000602647 -0.000152496 -0.003056800 5 6 -0.032312832 -0.007752820 -0.017368131 6 6 -0.003429160 -0.000631462 -0.000361417 7 1 0.001388635 -0.000726936 0.003357844 8 1 -0.001423946 0.000425375 -0.000727261 9 1 0.000850167 -0.000101917 0.001655379 10 1 0.000848937 0.000100611 0.001650928 11 1 -0.001418515 -0.000422779 -0.000726171 12 1 0.001389555 0.000721104 0.003357459 13 6 0.024071844 -0.005411531 0.022334538 14 8 0.006296117 0.001236612 -0.002144203 15 6 0.006239512 -0.000004353 -0.002546346 16 6 0.024024351 0.005368975 0.022325108 17 1 0.000568917 -0.000000321 -0.000416473 18 1 0.000210585 -0.000000390 -0.000166432 19 8 0.006297948 -0.001250176 -0.002143964 20 1 0.001527586 0.000346978 -0.002405543 21 1 0.001531336 -0.000341170 -0.002408732 22 1 0.000191831 0.002033383 0.000297164 23 1 0.000193260 -0.002032508 0.000294830 ------------------------------------------------------------------- Cartesian Forces: Max 0.032398259 RMS 0.008745422 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 = 0.000006468 at pt 19 Maximum DWI gradient std dev = 0.002060050 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.34997 # 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 2.051868 -0.669686 -0.706581 2 6 0 0.879230 -1.298860 0.007877 3 6 0 0.724723 -0.771757 1.452276 4 6 0 0.724317 0.769257 1.453550 5 6 0 0.878311 1.298987 0.010010 6 6 0 2.051397 0.671801 -0.705481 7 1 0 2.758866 -1.298442 -1.226715 8 1 0 0.912016 -2.402677 -0.002933 9 1 0 -0.237891 -1.156340 1.846685 10 1 0 -0.238359 1.152683 1.848885 11 1 0 0.910471 2.402857 0.001237 12 1 0 2.757945 1.301926 -1.224565 13 6 0 -0.420075 -0.777277 -0.827889 14 8 0 -1.664784 -1.159090 -0.189095 15 6 0 -2.316817 -0.000449 0.366418 16 6 0 -0.420327 0.778294 -0.826823 17 1 0 -3.357559 -0.000517 0.011356 18 1 0 -2.192103 -0.000982 1.458334 19 8 0 -1.665333 1.159010 -0.187956 20 1 0 1.508378 1.164851 2.118591 21 1 0 1.508769 -1.168082 2.116887 22 1 0 -0.461836 -1.270074 -1.812421 23 1 0 -0.461959 1.272373 -1.810740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510427 0.000000 3 C 2.536217 1.545314 0.000000 4 C 2.915324 2.528057 1.541014 0.000000 5 C 2.401335 2.597847 2.528181 1.545359 0.000000 6 C 1.341488 2.401325 2.915448 2.536150 1.510437 7 H 1.079685 2.248833 3.404721 3.949505 3.436948 8 H 2.190352 1.104357 2.193767 3.495389 3.701840 9 H 3.463956 2.156266 1.109093 2.188223 3.263113 10 H 3.885431 3.263185 2.188217 1.109076 2.156344 11 H 3.353254 3.701854 3.495452 2.193745 1.104374 12 H 2.157337 3.436942 3.949636 3.404656 2.248824 13 C 2.477255 1.630566 2.551420 2.984353 2.588195 14 O 3.784284 2.555453 2.924699 3.482040 3.542473 15 C 4.548034 3.468304 3.320386 3.320060 3.467622 16 C 2.867552 2.588463 2.984642 2.551547 1.630298 17 H 5.497737 4.431262 4.397281 4.397065 4.430723 18 H 4.810957 3.636124 3.016952 3.016421 3.635244 19 O 4.175006 3.543201 3.482898 2.925213 2.555173 20 H 3.412111 3.304665 2.192839 1.101602 2.204788 21 H 2.918104 2.204846 1.101595 2.192866 3.304971 22 H 2.811060 2.261144 3.509201 4.028945 3.423058 23 H 3.363047 3.423068 4.029138 3.509411 2.261009 6 7 8 9 10 6 C 0.000000 7 H 2.157326 0.000000 8 H 3.353235 2.475446 0.000000 9 H 3.885420 4.294942 2.509329 0.000000 10 H 3.463959 4.944763 4.170513 2.309024 0.000000 11 H 2.190369 4.315558 4.805536 4.170407 2.509292 12 H 1.079683 2.600368 4.315544 4.944762 4.294905 13 C 2.867575 3.245973 2.257641 2.707439 3.304979 14 O 4.174784 4.545850 2.867239 2.486047 3.395931 15 C 4.547767 5.475894 4.041346 2.801643 2.801323 16 C 2.476991 3.818379 3.545774 3.305108 2.707895 17 H 5.497515 6.374016 4.898964 3.799564 3.799446 18 H 4.810616 5.779704 4.187959 2.303175 2.302301 19 O 3.784083 5.166393 4.400292 3.396792 2.486969 20 H 2.917764 4.338502 4.193301 2.917416 1.767478 21 H 3.412532 3.572032 2.524674 1.767475 2.917230 22 H 3.363412 3.273649 2.538603 3.667717 4.396005 23 H 2.810559 4.162197 4.319950 4.396090 3.668403 11 12 13 14 15 11 H 0.000000 12 H 2.475439 0.000000 13 C 3.545568 3.818409 0.000000 14 O 4.399504 5.166172 1.450220 0.000000 15 C 4.040374 5.475456 2.372227 1.440899 0.000000 16 C 2.257412 3.245582 1.555572 2.389316 2.372117 17 H 4.898203 6.373637 3.152221 2.061058 1.099642 18 H 4.186590 5.779143 2.994918 2.081659 1.099015 19 O 2.866656 4.545368 2.389433 2.318100 1.440870 20 H 2.524547 3.571680 4.021509 4.560161 4.365793 21 H 4.193511 4.338972 3.541875 3.922891 4.366075 22 H 4.320070 4.162661 1.101770 2.023509 3.130534 23 H 2.538665 3.272958 2.273503 3.160465 3.130590 16 17 18 19 20 16 C 0.000000 17 H 3.152209 0.000000 18 H 2.994730 1.857965 0.000000 19 O 1.450219 2.061033 2.081667 0.000000 20 H 3.541863 5.429168 3.935564 3.923344 0.000000 21 H 4.021843 5.429329 3.936022 4.560984 2.332933 22 H 2.273530 3.650089 3.911810 3.160338 5.026277 23 H 1.101789 3.650313 3.911736 2.023460 4.396980 21 22 23 21 H 0.000000 22 H 4.396948 0.000000 23 H 5.026514 2.542448 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725543 1.1555461 1.0646899 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2975312528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106201594042 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003810520 0.000326086 0.000572059 2 6 -0.024523649 0.005015177 -0.012805986 3 6 -0.000295245 0.000087125 -0.003143276 4 6 -0.000294568 -0.000070882 -0.003144847 5 6 -0.024445143 -0.004975281 -0.012781161 6 6 -0.003793480 -0.000328523 0.000571027 7 1 0.001090910 -0.000564353 0.003028242 8 1 -0.001313550 0.000259011 -0.000650038 9 1 0.000858684 -0.000147252 0.001461244 10 1 0.000857206 0.000146255 0.001457077 11 1 -0.001308364 -0.000256546 -0.000648842 12 1 0.001092563 0.000558583 0.003027664 13 6 0.016801966 -0.003005630 0.016647188 14 8 0.006136102 0.000856813 -0.001753767 15 6 0.005835588 -0.000005507 -0.002234470 16 6 0.016764641 0.002972175 0.016635465 17 1 0.000538616 -0.000000455 -0.000381804 18 1 0.000232418 -0.000000371 -0.000152801 19 8 0.006136801 -0.000872008 -0.001754104 20 1 0.001416957 0.000211965 -0.002209527 21 1 0.001420592 -0.000206734 -0.002213391 22 1 0.000300315 0.001673199 0.000238163 23 1 0.000301163 -0.001672847 0.000235885 ------------------------------------------------------------------- Cartesian Forces: Max 0.024523649 RMS 0.006521874 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003138200 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60753 # 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 2.048733 -0.669489 -0.705661 2 6 0 0.862963 -1.296037 -0.000415 3 6 0 0.724706 -0.771723 1.449794 4 6 0 0.724301 0.769237 1.451068 5 6 0 0.862102 1.296193 0.001737 6 6 0 2.048278 0.671602 -0.704561 7 1 0 2.768355 -1.303323 -1.200668 8 1 0 0.900445 -2.401116 -0.008532 9 1 0 -0.230111 -1.157993 1.859474 10 1 0 -0.230593 1.154328 1.861637 11 1 0 0.898948 2.401317 -0.004350 12 1 0 2.767453 1.306755 -1.198522 13 6 0 -0.409664 -0.778822 -0.817153 14 8 0 -1.661279 -1.158737 -0.189984 15 6 0 -2.312432 -0.000454 0.364815 16 6 0 -0.409940 0.779817 -0.816095 17 1 0 -3.352718 -0.000522 0.008008 18 1 0 -2.189780 -0.000985 1.456997 19 8 0 -1.661828 1.158646 -0.188846 20 1 0 1.521407 1.166208 2.099550 21 1 0 1.521833 -1.169393 2.097809 22 1 0 -0.458957 -1.256456 -1.811140 23 1 0 -0.459072 1.258757 -1.809477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515251 0.000000 3 C 2.531696 1.548265 0.000000 4 C 2.911277 2.528119 1.540961 0.000000 5 C 2.402583 2.592230 2.528245 1.548300 0.000000 6 C 1.341091 2.402580 2.911404 2.531636 1.515250 7 H 1.079182 2.251927 3.388812 3.937686 3.440503 8 H 2.191595 1.105744 2.193745 3.494652 3.697521 9 H 3.465788 2.161725 1.108476 2.189044 3.266060 10 H 3.887500 3.266097 2.189038 1.108460 2.161790 11 H 3.353161 3.697531 3.494722 2.193725 1.105755 12 H 2.159863 3.440503 3.937825 3.388765 2.251909 13 C 2.463352 1.598171 2.534934 2.971058 2.567811 14 O 3.777497 2.535072 2.920887 3.478668 3.525747 15 C 4.540186 3.448922 3.316058 3.315738 3.448301 16 C 2.856179 2.568032 2.971356 2.535083 1.597994 17 H 5.489309 4.410260 4.393049 4.392839 4.409786 18 H 4.805100 3.622216 3.014684 3.014157 3.621386 19 O 4.168626 3.526407 3.479513 2.921399 2.534850 20 H 3.393680 3.302431 2.193740 1.101587 2.202817 21 H 2.896027 2.202883 1.101579 2.193768 3.302708 22 H 2.802700 2.242268 3.502815 4.018150 3.398195 23 H 3.350467 3.398155 4.018337 3.503021 2.242186 6 7 8 9 10 6 C 0.000000 7 H 2.159853 0.000000 8 H 3.353143 2.472938 0.000000 9 H 3.887512 4.286769 2.512560 0.000000 10 H 3.465782 4.940795 4.173483 2.312323 0.000000 11 H 2.191613 4.318590 4.802435 4.173405 2.512519 12 H 1.079181 2.610079 4.318576 4.940821 4.286734 13 C 2.856201 3.243762 2.236535 2.709307 3.308330 14 O 4.168422 4.545772 2.852869 2.499705 3.406800 15 C 4.539935 5.473810 4.028044 2.812466 2.812126 16 C 2.463125 3.819546 3.533780 3.308493 2.709737 17 H 5.489103 6.373830 4.883903 3.810294 3.810156 18 H 4.804772 5.774285 4.178264 2.311051 2.310173 19 O 3.777309 5.168327 4.389722 3.407675 2.500587 20 H 2.895732 4.306379 4.189917 2.920165 1.768120 21 H 3.394066 3.528697 2.517923 1.768118 2.920010 22 H 3.350843 3.284876 2.531327 3.679059 4.399241 23 H 2.802212 4.165476 4.299577 4.399354 3.679699 11 12 13 14 15 11 H 0.000000 12 H 2.472939 0.000000 13 C 3.533610 3.819574 0.000000 14 O 4.388987 5.168120 1.450591 0.000000 15 C 4.027126 5.473394 2.371377 1.439938 0.000000 16 C 2.236376 3.243415 1.558640 2.390786 2.371254 17 H 4.883200 6.373474 3.154077 2.059520 1.099775 18 H 4.176941 5.773745 2.990919 2.081406 1.099048 19 O 2.852340 4.545318 2.390913 2.317383 1.439909 20 H 2.517806 3.528408 4.002416 4.558161 4.366776 21 H 4.190111 4.306818 3.518555 3.919990 4.367067 22 H 4.299732 4.165941 1.103891 2.020711 3.122129 23 H 2.531431 3.284210 2.266909 3.148386 3.122195 16 17 18 19 20 16 C 0.000000 17 H 3.154047 0.000000 18 H 2.990725 1.857955 0.000000 19 O 1.450578 2.059497 2.081413 0.000000 20 H 3.518578 5.430737 3.943111 3.920434 0.000000 21 H 4.002750 5.430909 3.943588 4.558976 2.335602 22 H 2.266920 3.641500 3.905468 3.148247 5.008457 23 H 1.103904 3.641733 3.905401 2.020666 4.383077 21 22 23 21 H 0.000000 22 H 4.383035 0.000000 23 H 5.008671 2.515213 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9806269 1.1623570 1.0689947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8305629529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000580 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109848175502 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003762635 0.000062202 0.001551395 2 6 -0.015772239 0.001955804 -0.007725344 3 6 0.000270509 -0.000040863 -0.002883533 4 6 0.000271861 0.000057591 -0.002882171 5 6 -0.015711171 -0.001925336 -0.007704320 6 6 -0.003743302 -0.000066633 0.001552291 7 1 0.000742351 -0.000334763 0.002503087 8 1 -0.001089789 0.000070274 -0.000513759 9 1 0.000828948 -0.000167670 0.001172527 10 1 0.000827234 0.000167097 0.001168980 11 1 -0.001085228 -0.000068270 -0.000512645 12 1 0.000744754 0.000329419 0.002502475 13 6 0.009004954 -0.000850894 0.009925045 14 8 0.005391486 0.000342030 -0.001211026 15 6 0.005022519 -0.000006638 -0.001751866 16 6 0.008985955 0.000831587 0.009916837 17 1 0.000467935 -0.000000554 -0.000312164 18 1 0.000247423 -0.000000399 -0.000126856 19 8 0.005391277 -0.000358592 -0.001211742 20 1 0.001201514 0.000043741 -0.001829221 21 1 0.001204667 -0.000039304 -0.001833387 22 1 0.000280149 0.001220555 0.000103541 23 1 0.000280831 -0.001220385 0.000101859 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772239 RMS 0.004092651 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005684041 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86474 # 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 2.043917 -0.669448 -0.702716 2 6 0 0.847368 -1.295267 -0.007645 3 6 0 0.725676 -0.771850 1.446278 4 6 0 0.725273 0.769387 1.447556 5 6 0 0.846574 1.295455 -0.005469 6 6 0 2.043488 0.671553 -0.701613 7 1 0 2.778882 -1.307698 -1.167851 8 1 0 0.885682 -2.401369 -0.015200 9 1 0 -0.218395 -1.160848 1.875544 10 1 0 -0.218900 1.157176 1.877657 11 1 0 0.884250 2.401598 -0.011003 12 1 0 2.778021 1.311053 -1.165709 13 6 0 -0.402306 -0.779060 -0.808589 14 8 0 -1.656586 -1.158742 -0.190829 15 6 0 -2.306560 -0.000464 0.362948 16 6 0 -0.402594 0.780041 -0.807538 17 1 0 -3.346226 -0.000531 0.003984 18 1 0 -2.185743 -0.000993 1.455327 19 8 0 -1.657135 1.158634 -0.189691 20 1 0 1.539143 1.165836 2.075897 21 1 0 1.539617 -1.168961 2.074097 22 1 0 -0.455585 -1.241853 -1.811510 23 1 0 -0.455688 1.244161 -1.809864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518717 0.000000 3 C 2.523176 1.550054 0.000000 4 C 2.903918 2.528895 1.541238 0.000000 5 C 2.404293 2.590723 2.529019 1.550079 0.000000 6 C 1.341001 2.404303 2.904045 2.523131 1.518707 7 H 1.078836 2.253215 3.366965 3.920707 3.444031 8 H 2.194023 1.106792 2.194733 3.495580 3.697044 9 H 3.465105 2.168022 1.107637 2.190774 3.271972 10 H 3.887830 3.271967 2.190766 1.107624 2.168068 11 H 3.354789 3.697050 3.495652 2.194717 1.106797 12 H 2.162326 3.444044 3.920852 3.366947 2.253195 13 C 2.450965 1.571517 2.521274 2.959614 2.551140 14 O 3.767646 2.514355 2.916330 3.474944 3.510449 15 C 4.528777 3.429448 3.311057 3.310748 3.428905 16 C 2.845596 2.551301 2.959906 2.521437 1.571428 17 H 5.477273 4.388930 4.388113 4.387913 4.388536 18 H 4.795206 3.607658 3.011755 3.011239 3.606890 19 O 4.159671 3.511026 3.475767 2.916841 2.514203 20 H 3.368049 3.297988 2.193804 1.101984 2.197394 21 H 2.866099 2.197456 1.101977 2.193833 3.298220 22 H 2.793668 2.225864 3.497066 4.007621 3.375698 23 H 3.337019 3.375595 4.007790 3.497265 2.225838 6 7 8 9 10 6 C 0.000000 7 H 2.162317 0.000000 8 H 3.354776 2.471624 0.000000 9 H 3.887872 4.274048 2.516504 0.000000 10 H 3.465092 4.933297 4.179264 2.318025 0.000000 11 H 2.194044 4.322823 4.802969 4.179223 2.516458 12 H 1.078835 2.618752 4.322811 4.933359 4.274026 13 C 2.845633 3.244762 2.218167 2.717380 3.316408 14 O 4.159498 4.544242 2.835153 2.517598 3.421849 15 C 4.528555 5.469362 4.012200 2.827521 2.827153 16 C 2.450776 3.822338 3.522616 3.316611 2.717764 17 H 5.477096 6.371721 4.865536 3.825233 3.825063 18 H 4.794904 5.765071 4.166283 2.322134 2.321247 19 O 3.767482 5.168930 4.378355 3.422743 2.518422 20 H 2.865876 4.263476 4.186245 2.922762 1.769206 21 H 3.368374 3.473507 2.512294 1.769208 2.922651 22 H 3.337418 3.298547 2.523927 3.695564 4.406962 23 H 2.793202 4.169725 4.279016 4.407109 3.696139 11 12 13 14 15 11 H 0.000000 12 H 2.471640 0.000000 13 C 3.522492 3.822380 0.000000 14 O 4.377693 5.168754 1.448794 0.000000 15 C 4.011359 5.468988 2.367465 1.439008 0.000000 16 C 2.218080 3.244468 1.559102 2.389917 2.367342 17 H 4.864913 6.371408 3.151674 2.057739 1.099892 18 H 4.165024 5.764569 2.985189 2.080918 1.099040 19 O 2.834700 4.543837 2.390040 2.317376 1.438982 20 H 2.512199 3.473316 3.983981 4.555699 4.368510 21 H 4.186411 4.263855 3.497566 3.917360 4.368809 22 H 4.279219 4.170204 1.105834 2.018890 3.113747 23 H 2.524082 3.297921 2.258058 3.136458 3.113829 16 17 18 19 20 16 C 0.000000 17 H 3.151640 0.000000 18 H 2.984995 1.858257 0.000000 19 O 1.448772 2.057718 2.080924 0.000000 20 H 3.497624 5.433237 3.952388 3.917797 0.000000 21 H 3.984296 5.433421 3.952890 4.556497 2.334798 22 H 2.258058 3.632176 3.899411 3.136297 4.988772 23 H 1.105841 3.632426 3.899355 2.018849 4.368595 21 22 23 21 H 0.000000 22 H 4.368535 0.000000 23 H 4.988943 2.486014 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9883186 1.1700721 1.0735885 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3902886157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000778 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112025492303 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.19D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002987100 -0.000143471 0.002438853 2 6 -0.007485535 -0.000606845 -0.003131024 3 6 0.001082886 -0.000192293 -0.002093009 4 6 0.001083581 0.000208157 -0.002090087 5 6 -0.007450170 0.000623903 -0.003119107 6 6 -0.002968300 0.000136722 0.002441913 7 1 0.000337619 -0.000035784 0.001710061 8 1 -0.000731966 -0.000083451 -0.000312606 9 1 0.000731102 -0.000130550 0.000758215 10 1 0.000729221 0.000130594 0.000755795 11 1 -0.000728601 0.000084658 -0.000311954 12 1 0.000340429 0.000031503 0.001709778 13 6 0.002277940 0.000380515 0.003035533 14 8 0.003717029 -0.000262314 -0.000499012 15 6 0.003569641 -0.000007170 -0.001014093 16 6 0.002280021 -0.000382901 0.003036056 17 1 0.000329851 -0.000000543 -0.000180712 18 1 0.000239661 -0.000000496 -0.000079807 19 8 0.003716431 0.000245648 -0.000499430 20 1 0.000825170 -0.000120377 -0.001220235 21 1 0.000827177 0.000123882 -0.001223845 22 1 0.000131491 0.000652323 -0.000055403 23 1 0.000132421 -0.000651709 -0.000055881 ------------------------------------------------------------------- Cartesian Forces: Max 0.007485535 RMS 0.001937075 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 = 0.000004002 at pt 33 Maximum DWI gradient std dev = 0.012373040 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12021 # 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 2.037417 -0.669644 -0.694921 2 6 0 0.834060 -1.298157 -0.012778 3 6 0 0.729776 -0.772330 1.441851 4 6 0 0.729372 0.769911 1.443137 5 6 0 0.833337 1.298378 -0.010579 6 6 0 2.037035 0.671725 -0.693807 7 1 0 2.789284 -1.308933 -1.130286 8 1 0 0.868273 -2.404766 -0.022056 9 1 0 -0.200826 -1.164542 1.894326 10 1 0 -0.201372 1.160873 1.896375 11 1 0 0.866928 2.405023 -0.017851 12 1 0 2.788508 1.312183 -1.128132 13 6 0 -0.400825 -0.778308 -0.807108 14 8 0 -1.651351 -1.159726 -0.191163 15 6 0 -2.299304 -0.000483 0.361493 16 6 0 -0.401095 0.779297 -0.806046 17 1 0 -3.338616 -0.000547 0.001323 18 1 0 -2.178398 -0.001012 1.453830 19 8 0 -1.651902 1.159586 -0.190023 20 1 0 1.562343 1.162326 2.050045 21 1 0 1.562883 -1.165362 2.048167 22 1 0 -0.454603 -1.230641 -1.815997 23 1 0 -0.454672 1.232985 -1.814342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519348 0.000000 3 C 2.507243 1.550262 0.000000 4 C 2.890432 2.531315 1.542242 0.000000 5 C 2.406501 2.596537 2.531425 1.550283 0.000000 6 C 1.341369 2.406530 2.890546 2.507221 1.519337 7 H 1.078674 2.252076 3.338474 3.897094 3.446382 8 H 2.197793 1.107176 2.197055 3.499237 3.703327 9 H 3.458158 2.173910 1.106609 2.193387 3.280873 10 H 3.883013 3.280825 2.193378 1.106598 2.173937 11 H 3.358876 3.703329 3.499302 2.197043 1.107178 12 H 2.163203 3.446413 3.897228 3.338492 2.252068 13 C 2.443239 1.557608 2.517163 2.955999 2.543666 14 O 3.755125 2.495646 2.913173 3.473079 3.499794 15 C 4.513417 3.412038 3.307302 3.307014 3.411585 16 C 2.838684 2.543757 2.956258 2.517314 1.557574 17 H 5.462067 4.369806 4.384357 4.384171 4.369501 18 H 4.778839 3.592829 3.008746 3.008249 3.592137 19 O 4.148745 3.500275 3.473861 2.913680 2.495571 20 H 3.334164 3.292357 2.192251 1.102799 2.190007 21 H 2.827623 2.190048 1.102796 2.192277 3.292519 22 H 2.789568 2.217388 3.496623 4.003244 3.363668 23 H 3.329206 3.363502 4.003374 3.496794 2.217387 6 7 8 9 10 6 C 0.000000 7 H 2.163192 0.000000 8 H 3.358876 2.473724 0.000000 9 H 3.883083 4.255571 2.520644 0.000000 10 H 3.458146 4.919822 4.187875 2.325416 0.000000 11 H 2.197814 4.327405 4.809791 4.187877 2.520602 12 H 1.078673 2.621117 4.327403 4.919912 4.255575 13 C 2.838766 3.250047 2.207324 2.736224 3.333020 14 O 4.148621 4.541306 2.815533 2.540337 3.441720 15 C 4.513242 5.461792 3.995150 2.847494 2.847092 16 C 2.443082 3.826795 3.516276 3.333261 2.736525 17 H 5.461939 6.367383 4.845485 3.845006 3.844791 18 H 4.778576 5.750320 4.151924 2.336371 2.335477 19 O 3.755005 5.167380 4.368535 3.442631 2.541082 20 H 2.827499 4.210346 4.183238 2.923581 1.770397 21 H 3.334386 3.409874 2.510862 1.770405 2.923526 22 H 3.329649 3.316494 2.519284 3.719579 4.423253 23 H 2.789124 4.177623 4.265642 4.423437 3.720051 11 12 13 14 15 11 H 0.000000 12 H 2.473761 0.000000 13 C 3.516207 3.826885 0.000000 14 O 4.367974 5.167262 1.445228 0.000000 15 C 3.994419 5.461493 2.361114 1.438442 0.000000 16 C 2.207287 3.249812 1.557605 2.387684 2.361017 17 H 4.844970 6.367148 3.144692 2.056115 1.099951 18 H 4.150765 5.749883 2.979227 2.080000 1.099008 19 O 2.815184 4.540989 2.387764 2.319312 1.438422 20 H 2.510795 3.409802 3.972834 4.554423 4.372145 21 H 4.183351 4.210613 3.486911 3.917388 4.372447 22 H 4.265890 4.178143 1.106957 2.019237 3.107679 23 H 2.519460 3.315927 2.250049 3.129188 3.107791 16 17 18 19 20 16 C 0.000000 17 H 3.144682 0.000000 18 H 2.979048 1.859000 0.000000 19 O 1.445206 2.056095 2.080009 0.000000 20 H 3.486984 5.437732 3.962571 3.917817 0.000000 21 H 3.973089 5.437927 3.963095 4.555186 2.327688 22 H 2.250047 3.623991 3.895539 3.128977 4.973996 23 H 1.106961 3.624275 3.895501 2.019197 4.359682 21 22 23 21 H 0.000000 22 H 4.359618 0.000000 23 H 4.974090 2.463626 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929573 1.1775947 1.0774818 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8302025698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000967 0.000000 0.000391 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113075656733 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355943 -0.000178363 0.002457297 2 6 -0.002626765 -0.001042314 -0.000903549 3 6 0.001480392 -0.000215163 -0.000921371 4 6 0.001479548 0.000227779 -0.000919423 5 6 -0.002611055 0.001048965 -0.000899278 6 6 -0.001343106 0.000170137 0.002462012 7 1 0.000021169 0.000147263 0.000816792 8 1 -0.000339953 -0.000081796 -0.000119452 9 1 0.000518950 -0.000020430 0.000306050 10 1 0.000517170 0.000021157 0.000305025 11 1 -0.000338034 0.000082320 -0.000119545 12 1 0.000023167 -0.000150076 0.000817360 13 6 -0.000418681 0.000182153 -0.000913748 14 8 0.001380947 -0.000465199 0.000026091 15 6 0.001686858 -0.000005958 -0.000130999 16 6 -0.000411040 -0.000175834 -0.000907999 17 1 0.000138093 -0.000000383 0.000000917 18 1 0.000183733 -0.000000545 -0.000014993 19 8 0.001380153 0.000452528 0.000027830 20 1 0.000348710 -0.000132732 -0.000569005 21 1 0.000349137 0.000135271 -0.000571199 22 1 -0.000032144 0.000139328 -0.000114636 23 1 -0.000031305 -0.000138110 -0.000114176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626765 RMS 0.000868917 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 = 0.000000690 at pt 31 Maximum DWI gradient std dev = 0.025750441 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37158 # 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 2.033203 -0.669908 -0.682359 2 6 0 0.823686 -1.301666 -0.016907 3 6 0 0.737373 -0.772891 1.437919 4 6 0 0.736963 0.770545 1.439216 5 6 0 0.823031 1.301914 -0.014692 6 6 0 2.032876 0.671935 -0.681216 7 1 0 2.798173 -1.307266 -1.096718 8 1 0 0.852443 -2.408386 -0.027931 9 1 0 -0.181519 -1.166470 1.910338 10 1 0 -0.182116 1.162837 1.912323 11 1 0 0.851204 2.408667 -0.023748 12 1 0 2.797516 1.310387 -1.094500 13 6 0 -0.403879 -0.778075 -0.813651 14 8 0 -1.648787 -1.160942 -0.191382 15 6 0 -2.292822 -0.000515 0.362999 16 6 0 -0.404122 0.779101 -0.812560 17 1 0 -3.333622 -0.000573 0.007134 18 1 0 -2.166363 -0.001052 1.454736 19 8 0 -1.649343 1.160759 -0.190222 20 1 0 1.584831 1.159200 2.028690 21 1 0 1.585436 -1.162113 2.026736 22 1 0 -0.458614 -1.228241 -1.823514 23 1 0 -0.458652 1.230667 -1.821814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518182 0.000000 3 C 2.487039 1.550346 0.000000 4 C 2.873364 2.534141 1.543437 0.000000 5 C 2.407982 2.603581 2.534213 1.550358 0.000000 6 C 1.341843 2.408017 2.873428 2.487035 1.518174 7 H 1.078470 2.250472 3.310111 3.872576 3.446706 8 H 2.201085 1.107149 2.199272 3.503063 3.710440 9 H 3.445816 2.177840 1.105643 2.194902 3.287520 10 H 3.872850 3.287452 2.194895 1.105636 2.177855 11 H 3.362813 3.710441 3.503105 2.199263 1.107149 12 H 2.162314 3.446742 3.872646 3.310139 2.250477 13 C 2.443011 1.554304 2.524292 2.962288 2.543620 14 O 3.746895 2.482612 2.915299 3.475816 3.493818 15 C 4.500595 3.398521 3.306676 3.306414 3.398164 16 C 2.838509 2.543652 2.962490 2.524409 1.554295 17 H 5.452175 4.356217 4.383677 4.383508 4.355997 18 H 4.759296 3.577390 3.004614 3.004148 3.576789 19 O 4.141821 3.494202 3.476531 2.915783 2.482614 20 H 3.300979 3.289327 2.190930 1.103365 2.185433 21 H 2.789616 2.185455 1.103363 2.190948 3.289395 22 H 2.796984 2.216645 3.503524 4.008735 3.363947 23 H 3.334649 3.363746 4.008813 3.503644 2.216637 6 7 8 9 10 6 C 0.000000 7 H 2.162303 0.000000 8 H 3.362823 2.478031 0.000000 9 H 3.872910 4.235655 2.523552 0.000000 10 H 3.445812 4.902842 4.193868 2.329308 0.000000 11 H 2.201103 4.330140 4.817055 4.193902 2.523533 12 H 1.078470 2.617654 4.330144 4.902910 4.235677 13 C 2.838634 3.257807 2.203092 2.760509 3.353692 14 O 4.141741 4.540539 2.799818 2.563227 3.460729 15 C 4.500471 5.454962 3.980372 2.865539 2.865113 16 C 2.442887 3.832541 3.514921 3.353949 2.760711 17 H 5.452100 6.365913 4.829278 3.862286 3.862027 18 H 4.759077 5.732603 4.136030 2.346354 2.345476 19 O 3.746834 5.166554 4.361659 3.461627 2.563875 20 H 2.789582 4.162190 4.182553 2.922797 1.770779 21 H 3.301051 3.353769 2.512395 1.770790 2.922794 22 H 3.335122 3.337835 2.517088 3.744630 4.444118 23 H 2.796580 4.192109 4.263765 4.444325 3.744977 11 12 13 14 15 11 H 0.000000 12 H 2.478075 0.000000 13 C 3.514898 3.832685 0.000000 14 O 4.361212 5.166497 1.443469 0.000000 15 C 3.979778 5.454751 2.357374 1.438302 0.000000 16 C 2.203078 3.257643 1.557177 2.387220 2.357314 17 H 4.828888 6.365772 3.140317 2.055367 1.099956 18 H 4.135018 5.732240 2.975852 2.079167 1.099037 19 O 2.799594 4.540337 2.387242 2.321702 1.438290 20 H 2.512346 3.353771 3.973274 4.557200 4.376718 21 H 4.182590 4.162272 3.488934 3.921766 4.377011 22 H 4.264022 4.192669 1.107009 2.021113 3.106843 23 H 2.517230 3.337360 2.248208 3.129620 3.106992 16 17 18 19 20 16 C 0.000000 17 H 3.140343 0.000000 18 H 2.975695 1.859582 0.000000 19 O 1.443448 2.055343 2.079184 0.000000 20 H 3.488999 5.442696 3.968258 3.922175 0.000000 21 H 3.973444 5.442895 3.968784 4.557898 2.321314 22 H 2.248204 3.622722 3.894782 3.129345 4.971421 23 H 1.107014 3.623044 3.894764 2.021069 4.359738 21 22 23 21 H 0.000000 22 H 4.359695 0.000000 23 H 4.971421 2.458909 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944685 1.1819655 1.0791320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0042653462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000896 0.000001 0.000423 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113525919285 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068909 -0.000081914 0.001126554 2 6 -0.000743650 -0.000184357 -0.000369760 3 6 0.000682640 -0.000092389 -0.000242381 4 6 0.000681977 0.000099726 -0.000242000 5 6 -0.000737747 0.000186749 -0.000369797 6 6 -0.000063854 0.000076052 0.001129774 7 1 -0.000024978 0.000078796 0.000303356 8 1 -0.000099739 -0.000000853 -0.000039648 9 1 0.000236315 0.000021725 0.000056006 10 1 0.000235148 -0.000020922 0.000055790 11 1 -0.000098821 0.000001113 -0.000040097 12 1 -0.000024555 -0.000080553 0.000304194 13 6 -0.000354639 0.000024239 -0.000707311 14 8 0.000008497 -0.000059418 -0.000141242 15 6 0.000540070 -0.000003529 0.000396693 16 6 -0.000352847 -0.000020181 -0.000703960 17 1 0.000026372 -0.000000265 0.000106283 18 1 0.000125168 -0.000000420 0.000017118 19 8 0.000007823 0.000054302 -0.000135853 20 1 0.000056048 -0.000043515 -0.000199715 21 1 0.000055742 0.000044907 -0.000200742 22 1 -0.000043056 -0.000001495 -0.000051811 23 1 -0.000043006 0.000002202 -0.000051452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129774 RMS 0.000324853 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 = 0.000000094 at pt 21 Maximum DWI gradient std dev = 0.038576277 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62533 # 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 2.034434 -0.670044 -0.671397 2 6 0 0.817751 -1.302287 -0.020509 3 6 0 0.741448 -0.773135 1.435052 4 6 0 0.741042 0.770912 1.436337 5 6 0 0.817165 1.302566 -0.018325 6 6 0 2.034153 0.671977 -0.670243 7 1 0 2.807881 -1.306850 -1.070180 8 1 0 0.843405 -2.409054 -0.032957 9 1 0 -0.170773 -1.167601 1.917936 10 1 0 -0.171401 1.164094 1.919841 11 1 0 0.842305 2.409363 -0.028885 12 1 0 2.807328 1.309799 -1.067927 13 6 0 -0.407138 -0.777936 -0.819821 14 8 0 -1.652129 -1.160019 -0.196942 15 6 0 -2.282768 -0.000576 0.375207 16 6 0 -0.407383 0.779012 -0.818688 17 1 0 -3.331980 -0.000620 0.044519 18 1 0 -2.129383 -0.001170 1.463818 19 8 0 -1.652669 1.159795 -0.195637 20 1 0 1.596241 1.158242 2.016389 21 1 0 1.596880 -1.160991 2.014406 22 1 0 -0.462166 -1.228928 -1.829191 23 1 0 -0.462285 1.231462 -1.827415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517795 0.000000 3 C 2.473776 1.550640 0.000000 4 C 2.862125 2.535042 1.544047 0.000000 5 C 2.408202 2.604854 2.535068 1.550642 0.000000 6 C 1.342022 2.408217 2.862115 2.473783 1.517794 7 H 1.078318 2.249988 3.291077 3.856364 3.446505 8 H 2.202341 1.107134 2.200381 3.504494 3.711741 9 H 3.437317 2.180113 1.104957 2.195718 3.290418 10 H 3.865784 3.290352 2.195716 1.104953 2.180120 11 H 3.364037 3.711741 3.504508 2.200375 1.107133 12 H 2.162032 3.446520 3.856343 3.291090 2.249993 13 C 2.448458 1.553770 2.530559 2.967743 2.543580 14 O 3.749124 2.480258 2.922721 3.481862 3.491939 15 C 4.492416 3.385892 3.296363 3.296152 3.385651 16 C 2.843225 2.543590 2.967881 2.530629 1.553772 17 H 5.455186 4.349579 4.373006 4.372862 4.349442 18 H 4.726934 3.547074 2.972949 2.972575 3.546634 19 O 4.143596 3.492205 3.482408 2.923084 2.480303 20 H 3.280066 3.287735 2.190625 1.103562 2.183540 21 H 2.765144 2.183549 1.103561 2.190632 3.287714 22 H 2.808175 2.216957 3.508806 4.013818 3.365172 23 H 3.344504 3.365009 4.013860 3.508871 2.216947 6 7 8 9 10 6 C 0.000000 7 H 2.162028 0.000000 8 H 3.364040 2.479889 0.000000 9 H 3.865802 4.221446 2.525024 0.000000 10 H 3.437322 4.891003 4.196503 2.331696 0.000000 11 H 2.202351 4.331054 4.818418 4.196560 2.525040 12 H 1.078318 2.616651 4.331053 4.891010 4.221471 13 C 2.843330 3.267840 2.200809 2.775432 3.366423 14 O 4.143537 4.547064 2.795473 2.582089 3.474885 15 C 4.492338 5.450707 3.967408 2.863998 2.863603 16 C 2.448385 3.840832 3.513631 3.366660 2.775521 17 H 5.455149 6.375475 4.820829 3.855485 3.855211 18 H 4.726772 5.701098 4.108005 2.324422 2.323680 19 O 3.749116 5.171622 4.358157 3.475626 2.582522 20 H 2.765178 4.131786 4.182365 2.922598 1.770287 21 H 3.279988 3.316997 2.513381 1.770297 2.922633 22 H 3.344878 3.357882 2.514690 3.758940 4.457167 23 H 2.807894 4.208374 4.263597 4.457369 3.759133 11 12 13 14 15 11 H 0.000000 12 H 2.479913 0.000000 13 C 3.513625 3.840962 0.000000 14 O 4.357859 5.171593 1.443596 0.000000 15 C 3.967011 5.450578 2.355922 1.438530 0.000000 16 C 2.200807 3.267756 1.556948 2.386588 2.355888 17 H 4.820586 6.375409 3.147380 2.055337 1.100091 18 H 4.107281 5.700832 2.963866 2.080583 1.099364 19 O 2.795375 4.546974 2.386578 2.319814 1.438522 20 H 2.513338 3.317032 3.975726 4.563450 4.368415 21 H 4.182326 4.131678 3.492230 3.930156 4.368663 22 H 4.263790 4.208830 1.106909 2.021138 3.111722 23 H 2.514779 3.357578 2.248548 3.129434 3.111852 16 17 18 19 20 16 C 0.000000 17 H 3.147414 0.000000 18 H 2.963747 1.860282 0.000000 19 O 1.443581 2.055315 2.080597 0.000000 20 H 3.492275 5.433102 3.940792 3.930455 0.000000 21 H 3.975815 5.433285 3.941239 4.563980 2.319233 22 H 2.248542 3.640791 3.889847 3.129185 4.972333 23 H 1.106913 3.641059 3.889834 2.021102 4.360931 21 22 23 21 H 0.000000 22 H 4.360909 0.000000 23 H 4.972281 2.460391 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962078 1.1829123 1.0794672 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0515778282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000870 0.000001 0.000799 Rot= 1.000000 0.000001 -0.000176 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645600060 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036237 -0.000035813 0.000074018 2 6 -0.000009432 0.000009949 -0.000023659 3 6 -0.000041383 -0.000017040 0.000011772 4 6 -0.000040709 0.000019224 0.000010911 5 6 -0.000008237 -0.000009371 -0.000025231 6 6 0.000036750 0.000034542 0.000073290 7 1 -0.000052872 0.000034780 0.000050424 8 1 -0.000000347 0.000007589 -0.000000690 9 1 0.000028472 0.000006859 -0.000010468 10 1 0.000028189 -0.000006406 -0.000010484 11 1 -0.000000106 -0.000007494 -0.000000988 12 1 -0.000053110 -0.000035369 0.000050433 13 6 -0.000019640 -0.000000753 -0.000068494 14 8 -0.000185914 0.000141409 -0.000153036 15 6 0.000285760 -0.000001968 0.000317492 16 6 -0.000019993 0.000001425 -0.000067556 17 1 0.000183693 -0.000000207 0.000129651 18 1 0.000069223 -0.000000271 -0.000164320 19 8 -0.000183936 -0.000141517 -0.000147419 20 1 -0.000028110 -0.000008360 -0.000017373 21 1 -0.000028442 0.000008648 -0.000017468 22 1 0.000002116 0.000000150 -0.000005479 23 1 0.000001791 -0.000000006 -0.000005328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317492 RMS 0.000082343 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 = 0.000000235 at pt 16 Maximum DWI gradient std dev = 0.137671443 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22583 NET REACTION COORDINATE UP TO THIS POINT = 4.85115 # 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 2.034395 -0.670102 -0.667965 2 6 0 0.815839 -1.302213 -0.020541 3 6 0 0.738066 -0.773097 1.435014 4 6 0 0.737740 0.771047 1.436245 5 6 0 0.815324 1.302528 -0.018459 6 6 0 2.034137 0.671938 -0.666882 7 1 0 2.808973 -1.306946 -1.064100 8 1 0 0.841428 -2.408985 -0.032890 9 1 0 -0.173395 -1.168423 1.918224 10 1 0 -0.173896 1.165215 1.920070 11 1 0 0.840472 2.409328 -0.029029 12 1 0 2.808468 1.309719 -1.061988 13 6 0 -0.407077 -0.778175 -0.823065 14 8 0 -1.655721 -1.158021 -0.205697 15 6 0 -2.267058 -0.000677 0.392057 16 6 0 -0.407351 0.779293 -0.821874 17 1 0 -3.327005 -0.000670 0.097564 18 1 0 -2.075833 -0.001416 1.475032 19 8 0 -1.656181 1.157751 -0.204042 20 1 0 1.593098 1.157937 2.016433 21 1 0 1.593600 -1.160552 2.014565 22 1 0 -0.460006 -1.229635 -1.832243 23 1 0 -0.460358 1.232279 -1.830364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.472569 1.550695 0.000000 4 C 2.861106 2.535100 1.544144 0.000000 5 C 2.408166 2.604742 2.535108 1.550696 0.000000 6 C 1.342041 2.408170 2.861100 2.472572 1.517762 7 H 1.078176 2.249804 3.289258 3.854839 3.446353 8 H 2.202318 1.107136 2.200354 3.504527 3.711633 9 H 3.436719 2.180663 1.104779 2.196364 3.291490 10 H 3.865600 3.291466 2.196363 1.104778 2.180667 11 H 3.364013 3.711633 3.504532 2.200352 1.107136 12 H 2.161975 3.446357 3.854829 3.289263 2.249805 13 C 2.448780 1.553765 2.531857 2.969036 2.543812 14 O 3.750828 2.482676 2.927510 3.485101 3.492194 15 C 4.480433 3.371719 3.273403 3.273331 3.371639 16 C 2.843688 2.543815 2.969081 2.531878 1.553765 17 H 5.456994 4.344090 4.348588 4.348535 4.344039 18 H 4.683327 3.505792 2.918068 2.917944 3.505649 19 O 4.144469 3.492274 3.485268 2.927616 2.482688 20 H 3.277569 3.287207 2.190438 1.103603 2.183260 21 H 2.762391 2.183263 1.103603 2.190440 3.287197 22 H 2.809031 2.217050 3.509811 4.015014 3.365728 23 H 3.345747 3.365678 4.015028 3.509831 2.217048 6 7 8 9 10 6 C 0.000000 7 H 2.161974 0.000000 8 H 3.364014 2.479742 0.000000 9 H 3.865605 4.219948 2.525016 0.000000 10 H 3.436721 4.890231 4.197600 2.333639 0.000000 11 H 2.202321 4.330942 4.818315 4.197622 2.525024 12 H 1.078175 2.616666 4.330942 4.890231 4.219958 13 C 2.843720 3.268130 2.200610 2.778771 3.369856 14 O 4.144453 4.548903 2.798307 2.590065 3.480246 15 C 4.480407 5.439928 3.955150 2.841873 2.841734 16 C 2.448757 3.841328 3.513839 3.369936 2.778794 17 H 5.456979 6.380128 4.815893 3.824095 3.823991 18 H 4.683274 5.657997 4.071932 2.275433 2.275181 19 O 3.750824 5.172236 4.357631 3.480481 2.590187 20 H 2.762407 4.128399 4.181825 2.922686 1.769635 21 H 3.277537 3.313116 2.513248 1.769637 2.922699 22 H 3.345862 3.358905 2.514412 3.761900 4.460607 23 H 2.808946 4.209911 4.264313 4.460676 3.761956 11 12 13 14 15 11 H 0.000000 12 H 2.479748 0.000000 13 C 3.513836 3.841369 0.000000 14 O 4.357542 5.172229 1.443793 0.000000 15 C 3.955020 5.439885 2.353838 1.438919 0.000000 16 C 2.200609 3.268103 1.557468 2.385641 2.353825 17 H 4.815805 6.380102 3.158805 2.055387 1.100096 18 H 4.071698 5.657910 2.944376 2.083046 1.099728 19 O 2.798276 4.548874 2.385636 2.315772 1.438909 20 H 2.513234 3.313131 3.976428 4.566875 4.345318 21 H 4.181809 4.128356 3.493002 3.935436 4.345403 22 H 4.264372 4.210051 1.106823 2.020028 3.118218 23 H 2.514440 3.358813 2.249314 3.127614 3.118253 16 17 18 19 20 16 C 0.000000 17 H 3.158811 0.000000 18 H 2.944336 1.860873 0.000000 19 O 1.443787 2.055373 2.083042 0.000000 20 H 3.493016 5.406648 3.885649 3.935520 0.000000 21 H 3.976455 5.406715 3.885799 4.567036 2.318490 22 H 2.249312 3.667995 3.880398 3.127536 4.972730 23 H 1.106824 3.668070 3.880387 2.020018 4.361199 21 22 23 21 H 0.000000 22 H 4.361193 0.000000 23 H 4.972712 2.461914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947613 1.1846761 1.0819873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1607801390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000548 0.000001 0.000828 Rot= 1.000000 0.000002 -0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670904576 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001144 -0.000001426 0.000009083 2 6 -0.000006880 0.000000158 -0.000001857 3 6 0.000005556 -0.000003180 0.000000379 4 6 0.000005701 0.000003968 0.000000207 5 6 -0.000006345 0.000000009 -0.000002159 6 6 -0.000001031 0.000001011 0.000008776 7 1 -0.000002122 0.000001198 0.000002368 8 1 -0.000000028 0.000000561 0.000000025 9 1 -0.000005893 -0.000000075 0.000001714 10 1 -0.000005683 0.000000183 0.000001602 11 1 0.000000055 -0.000000534 -0.000000029 12 1 -0.000002050 -0.000001210 0.000002280 13 6 -0.000029525 -0.000008136 -0.000013068 14 8 -0.000132026 0.000211781 0.000150074 15 6 0.000003843 -0.000002857 -0.000020879 16 6 -0.000028944 0.000007557 -0.000012680 17 1 0.000366262 -0.000000468 0.000085934 18 1 -0.000034855 -0.000000301 -0.000361832 19 8 -0.000130524 -0.000208438 0.000149941 20 1 -0.000000670 -0.000000205 -0.000000011 21 1 -0.000000714 0.000000245 0.000000031 22 1 0.000003587 0.000003793 0.000000123 23 1 0.000003430 -0.000003633 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366262 RMS 0.000080268 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 = 0.000000654 at pt 39 Maximum DWI gradient std dev = 0.554298753 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25244 NET REACTION COORDINATE UP TO THIS POINT = 5.10359 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000245 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 2.041207 -0.707847 -0.680866 2 6 0 1.130811 -1.358533 0.125835 3 6 0 0.722297 -0.771632 1.452372 4 6 0 0.721908 0.769091 1.453695 5 6 0 1.129682 1.358534 0.128035 6 6 0 2.040684 0.709910 -0.679691 7 1 0 2.630360 -1.243749 -1.418367 8 1 0 0.955422 -2.429448 0.026653 9 1 0 -0.269271 -1.162662 1.755747 10 1 0 -0.269685 1.159072 1.758258 11 1 0 0.953590 2.429518 0.030786 12 1 0 2.629466 1.247488 -1.416259 13 6 0 -0.622307 -0.692637 -0.987323 14 8 0 -1.677588 -1.165400 -0.179206 15 6 0 -2.342670 -0.000445 0.379188 16 6 0 -0.622424 0.693845 -0.986413 17 1 0 -3.384596 -0.000540 0.032350 18 1 0 -2.198974 -0.000902 1.467246 19 8 0 -1.678160 1.165350 -0.178090 20 1 0 1.439004 1.139631 2.216871 21 1 0 1.439221 -1.143150 2.215221 22 1 0 -0.332509 -1.422225 -1.719282 23 1 0 -0.332868 1.424352 -1.717579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379485 0.000000 3 C 2.508844 1.506996 0.000000 4 C 2.911743 2.541102 1.540724 0.000000 5 C 2.398986 2.717068 2.541149 1.507015 0.000000 6 C 1.417758 2.398999 2.911839 2.508786 1.379514 7 H 1.085448 2.155547 3.479187 3.992800 3.378649 8 H 2.154860 1.089705 2.198948 3.510217 3.793343 9 H 3.388547 2.157593 1.108218 2.192109 3.311034 10 H 3.843818 3.311273 2.192080 1.108197 2.157693 11 H 3.395942 3.793386 3.510238 2.198946 1.089712 12 H 2.170297 3.378663 3.992891 3.479120 2.155580 13 C 2.681129 2.180816 2.786810 3.146765 2.919040 14 O 3.780272 2.831511 2.928574 3.488008 3.787533 15 C 4.565361 3.738136 3.337735 3.337423 3.737263 16 C 3.025398 2.919449 3.146994 2.786937 2.180295 17 H 5.517998 4.716119 4.413344 4.413153 4.715394 18 H 4.805548 3.837970 3.021269 3.020699 3.836861 19 O 4.194681 3.788493 3.488911 2.929176 2.831080 20 H 3.488941 3.272345 2.179692 1.110840 2.122931 21 H 2.989849 2.122980 1.110831 2.179708 3.272703 22 H 2.687596 2.355805 3.405183 3.997679 3.644613 23 H 3.355187 3.644856 3.998038 3.405715 2.355775 6 7 8 9 10 6 C 0.000000 7 H 2.170286 0.000000 8 H 3.395921 2.509857 0.000000 9 H 3.843667 4.299934 2.468681 0.000000 10 H 3.388679 4.926941 4.168551 2.321736 0.000000 11 H 2.154902 4.290046 4.858968 4.168290 2.468723 12 H 1.085443 2.491238 4.290020 4.926776 4.300052 13 C 3.025442 3.327065 2.556146 2.805351 3.330373 14 O 4.194380 4.483311 2.927958 2.393201 3.337533 15 C 4.565044 5.432130 4.111173 2.746753 2.746558 16 C 2.680762 3.810703 3.642919 3.330282 2.806079 17 H 5.517735 6.311088 4.973467 3.745113 3.745147 18 H 4.805132 5.761414 4.233598 2.270831 2.269886 19 O 3.780057 5.089734 4.460969 3.338314 2.394428 20 H 2.989440 4.507192 4.215356 2.903686 1.769272 21 H 3.489428 3.825166 2.584271 1.769305 2.903343 22 H 3.355413 2.983453 2.391976 3.485283 4.331319 23 H 2.687264 3.998625 4.421968 4.331360 3.486518 11 12 13 14 15 11 H 0.000000 12 H 2.509919 0.000000 13 C 3.642506 3.810787 0.000000 14 O 4.459891 5.089503 1.410736 0.000000 15 C 4.109919 5.431676 2.303505 1.453017 0.000000 16 C 2.555597 3.326571 1.386483 2.285114 2.303509 17 H 4.972428 6.310703 3.024727 2.077385 1.098137 18 H 4.231905 5.760808 2.998214 2.082955 1.097506 19 O 2.927090 4.482795 2.285126 2.330750 1.453001 20 H 2.584261 3.824718 4.227655 4.557138 4.356365 21 H 4.215632 4.507713 3.835251 3.930430 4.356546 22 H 4.421845 3.999060 1.073333 2.060833 3.235086 23 H 2.392093 2.982867 2.258028 3.298739 3.235087 16 17 18 19 20 16 C 0.000000 17 H 3.024837 0.000000 18 H 2.998104 1.861350 0.000000 19 O 1.410773 2.077380 2.082912 0.000000 20 H 3.835263 5.416571 3.885568 3.931058 0.000000 21 H 4.227930 5.416612 3.885957 4.557980 2.282781 22 H 2.258074 3.795344 3.956995 3.298726 5.019429 23 H 1.073353 3.795473 3.956869 2.060806 4.324407 21 22 23 21 H 0.000000 22 H 4.324029 0.000000 23 H 5.019889 2.846577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8963064 1.0946592 1.0205043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2055015916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= -0.006340 -0.000005 -0.004133 Rot= 1.000000 -0.000004 0.000282 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643294430023E-02 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572540 -0.002744364 0.001039559 2 6 0.010221808 -0.003177649 0.005025005 3 6 -0.000091817 0.000040894 -0.000509642 4 6 -0.000089937 -0.000042153 -0.000502516 5 6 0.010231511 0.003176358 0.005036112 6 6 -0.000577311 0.002743854 0.001047593 7 1 -0.000436441 0.000172632 -0.000416570 8 1 0.000155903 -0.000062378 0.000156415 9 1 -0.000029856 -0.000032757 -0.000280119 10 1 -0.000033202 0.000036731 -0.000289082 11 1 0.000154328 0.000061010 0.000153338 12 1 -0.000437222 -0.000172095 -0.000417224 13 6 -0.009002352 0.002851359 -0.007065622 14 8 -0.000390990 -0.000290479 0.000620206 15 6 -0.000788292 0.000001655 0.000493566 16 6 -0.009019154 -0.002842172 -0.007080819 17 1 -0.000050891 0.000001328 0.000033393 18 1 -0.000033556 -0.000004744 0.000023885 19 8 -0.000373221 0.000285047 0.000627436 20 1 -0.000176180 -0.000067641 0.000186757 21 1 -0.000175974 0.000067158 0.000185184 22 1 0.000759316 -0.000114470 0.000967619 23 1 0.000756071 0.000112875 0.000965528 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231511 RMS 0.002907775 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 = 0.000022401 at pt 17 Maximum DWI gradient std dev = 0.030449207 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # 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 2.040058 -0.712443 -0.678966 2 6 0 1.147185 -1.363223 0.133386 3 6 0 0.722249 -0.771577 1.451705 4 6 0 0.721859 0.769040 1.453031 5 6 0 1.146074 1.363225 0.135604 6 6 0 2.039530 0.714501 -0.677782 7 1 0 2.622966 -1.241165 -1.426514 8 1 0 0.959171 -2.431492 0.029956 9 1 0 -0.270222 -1.163069 1.750507 10 1 0 -0.270673 1.159513 1.752909 11 1 0 0.957313 2.431548 0.034053 12 1 0 2.622060 1.244912 -1.424421 13 6 0 -0.636512 -0.687371 -0.998162 14 8 0 -1.678190 -1.165776 -0.178464 15 6 0 -2.343922 -0.000446 0.379926 16 6 0 -0.636652 0.688589 -0.997281 17 1 0 -3.385757 -0.000517 0.032991 18 1 0 -2.199635 -0.000954 1.467807 19 8 0 -1.678743 1.165722 -0.177332 20 1 0 1.435475 1.138397 2.220940 21 1 0 1.435726 -1.141920 2.219259 22 1 0 -0.318092 -1.427911 -1.705590 23 1 0 -0.318500 1.430021 -1.703916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371369 0.000000 3 C 2.505968 1.506180 0.000000 4 C 2.911675 2.543405 1.540618 0.000000 5 C 2.402317 2.726449 2.543448 1.506196 0.000000 6 C 1.426944 2.402335 2.911764 2.505912 1.371388 7 H 1.085429 2.150841 3.481002 3.993358 3.377021 8 H 2.150818 1.089609 2.198368 3.510679 3.800786 9 H 3.382720 2.159672 1.107948 2.192205 3.316016 10 H 3.841577 3.316229 2.192198 1.107933 2.159709 11 H 3.400796 3.800816 3.510698 2.198379 1.089614 12 H 2.173860 3.377039 3.993446 3.480941 2.150863 13 C 2.695652 2.217825 2.802708 3.158268 2.944143 14 O 3.779072 2.849382 2.928302 3.487912 3.804070 15 C 4.565904 3.755765 3.338377 3.338066 3.754912 16 C 3.037925 2.944556 3.158517 2.802865 2.217357 17 H 5.518442 4.734407 4.413956 4.413757 4.733689 18 H 4.805190 3.851968 3.021842 3.021297 3.850911 19 O 4.196263 3.804993 3.488790 2.928879 2.848951 20 H 3.492934 3.270948 2.179086 1.111466 2.117292 21 H 2.991551 2.117332 1.111459 2.179100 3.271279 22 H 2.669593 2.352245 3.388451 3.985597 3.650235 23 H 3.347159 3.650496 3.985992 3.389035 2.352290 6 7 8 9 10 6 C 0.000000 7 H 2.173851 0.000000 8 H 3.400786 2.511254 0.000000 9 H 3.841460 4.297685 2.465887 0.000000 10 H 3.382799 4.923934 4.168502 2.322584 0.000000 11 H 2.150850 4.289111 4.863043 4.168253 2.465864 12 H 1.085425 2.486078 4.289098 4.923803 4.297746 13 C 3.037942 3.333821 2.577826 2.813474 3.333649 14 O 4.195975 4.479202 2.932772 2.388161 3.334408 15 C 4.565584 5.428866 4.116174 2.744161 2.743894 16 C 2.695311 3.812256 3.651954 3.333653 2.814117 17 H 5.518170 6.306672 4.978760 3.742720 3.742665 18 H 4.804784 5.759574 4.237097 2.270036 2.269110 19 O 3.778837 5.085101 4.465592 3.335231 2.389253 20 H 2.991180 4.514019 4.215613 2.903009 1.769305 21 H 3.493383 3.835498 2.585179 1.769303 2.902736 22 H 3.347343 2.960166 2.377119 3.466560 4.319518 23 H 2.669312 3.983015 4.421543 4.319662 3.467722 11 12 13 14 15 11 H 0.000000 12 H 2.511301 0.000000 13 C 3.651493 3.812310 0.000000 14 O 4.464503 5.084878 1.409209 0.000000 15 C 4.114897 5.428404 2.299183 1.453614 0.000000 16 C 2.577263 3.333339 1.375960 2.279020 2.299182 17 H 4.977670 6.306268 3.015526 2.078059 1.098082 18 H 4.235450 5.758985 2.999255 2.083009 1.097409 19 O 2.931858 4.478661 2.279027 2.331498 1.453598 20 H 2.585218 3.835099 4.241365 4.556454 4.355473 21 H 4.215884 4.514506 3.853904 3.930155 4.355669 22 H 4.421362 3.983408 1.072495 2.061721 3.238984 23 H 2.377244 2.959607 2.254456 3.303623 3.238976 16 17 18 19 20 16 C 0.000000 17 H 3.015611 0.000000 18 H 2.999174 1.861608 0.000000 19 O 1.409229 2.078039 2.083014 0.000000 20 H 3.853957 5.415582 3.883215 3.930752 0.000000 21 H 4.241655 5.415650 3.883597 4.557277 2.280318 22 H 2.254496 3.804036 3.955611 3.303615 5.007852 23 H 1.072509 3.804123 3.955526 2.061691 4.308824 21 22 23 21 H 0.000000 22 H 4.308377 0.000000 23 H 5.008342 2.857933 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911515 1.0907363 1.0171456 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9649693329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000123 0.000000 0.000186 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887525613126E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618550 -0.003796506 0.001487159 2 6 0.015954772 -0.005021459 0.008016461 3 6 0.000125076 0.000018272 -0.000600507 4 6 0.000122743 -0.000015177 -0.000599429 5 6 0.015966220 0.005021271 0.008033438 6 6 -0.000621479 0.003792732 0.001492839 7 1 -0.000634780 0.000238464 -0.000658833 8 1 0.000412947 -0.000191272 0.000339187 9 1 -0.000076057 -0.000037531 -0.000501378 10 1 -0.000077115 0.000038220 -0.000503516 11 1 0.000411651 0.000190279 0.000338432 12 1 -0.000635217 -0.000238049 -0.000659830 13 6 -0.014150254 0.004028266 -0.011204907 14 8 -0.000956853 -0.000489651 0.001041445 15 6 -0.001361194 -0.000002368 0.000797387 16 6 -0.014163751 -0.004021711 -0.011227332 17 1 -0.000100717 0.000000630 0.000057539 18 1 -0.000061602 -0.000000863 0.000048561 19 8 -0.000944222 0.000487523 0.001054849 20 1 -0.000338549 -0.000125035 0.000386433 21 1 -0.000336767 0.000124744 0.000384995 22 1 0.001042609 -0.000271932 0.001239250 23 1 0.001041087 0.000271152 0.001237757 ------------------------------------------------------------------- Cartesian Forces: Max 0.015966220 RMS 0.004543177 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 = 0.000016870 at pt 45 Maximum DWI gradient std dev = 0.018801043 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51524 # 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 2.039488 -0.716187 -0.677464 2 6 0 1.163367 -1.368257 0.141473 3 6 0 0.722516 -0.771576 1.451216 4 6 0 0.722124 0.769041 1.452544 5 6 0 1.162267 1.368258 0.143708 6 6 0 2.038957 0.718241 -0.676274 7 1 0 2.615790 -1.238616 -1.434553 8 1 0 0.965321 -2.434285 0.034639 9 1 0 -0.271377 -1.163407 1.744163 10 1 0 -0.271841 1.159859 1.746547 11 1 0 0.963448 2.434332 0.038731 12 1 0 2.614880 1.242369 -1.432472 13 6 0 -0.650890 -0.683256 -1.009483 14 8 0 -1.679066 -1.166158 -0.177647 15 6 0 -2.345354 -0.000448 0.380742 16 6 0 -0.651043 0.684480 -1.008624 17 1 0 -3.387112 -0.000511 0.033720 18 1 0 -2.200459 -0.000961 1.468448 19 8 0 -1.679610 1.166102 -0.176506 20 1 0 1.431060 1.136872 2.226295 21 1 0 1.431328 -1.140400 2.224598 22 1 0 -0.305852 -1.432853 -1.693370 23 1 0 -0.306276 1.434953 -1.691705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365079 0.000000 3 C 2.503749 1.505259 0.000000 4 C 2.911749 2.545907 1.540617 0.000000 5 C 2.405982 2.736516 2.545947 1.505270 0.000000 6 C 1.434429 2.406001 2.911835 2.503696 1.365092 7 H 1.085468 2.147137 3.482855 3.993994 3.376304 8 H 2.147740 1.089520 2.197783 3.511538 3.809202 9 H 3.377036 2.160802 1.107778 2.192359 3.320560 10 H 3.838960 3.320761 2.192352 1.107765 2.160831 11 H 3.405372 3.809226 3.511553 2.197794 1.089524 12 H 2.176478 3.376323 3.994080 3.482798 2.147156 13 C 2.710988 2.255095 2.819412 3.171106 2.970875 14 O 3.778880 2.867421 2.928564 3.488298 3.820955 15 C 4.567156 3.773496 3.339517 3.339205 3.772657 16 C 3.051309 2.971285 3.171368 2.819589 2.254664 17 H 5.519598 4.752809 4.415074 4.414871 4.752102 18 H 4.805583 3.865965 3.022900 3.022357 3.864921 19 O 4.198292 3.821858 3.489167 2.929127 2.866996 20 H 3.497974 3.270139 2.178291 1.112017 2.112572 21 H 2.995293 2.112613 1.112010 2.178303 3.270453 22 H 2.654486 2.351473 3.373907 3.975153 3.657383 23 H 3.340464 3.657646 3.975567 3.374514 2.351554 6 7 8 9 10 6 C 0.000000 7 H 2.176468 0.000000 8 H 3.405366 2.512409 0.000000 9 H 3.838848 4.294837 2.463133 0.000000 10 H 3.377110 4.920416 4.168822 2.323268 0.000000 11 H 2.147770 4.288513 4.868619 4.168575 2.463099 12 H 1.085465 2.480986 4.288502 4.920289 4.294896 13 C 3.051311 3.340705 2.601621 2.820840 3.337133 14 O 4.198009 4.475584 2.940407 2.382215 3.330639 15 C 4.566834 5.425984 4.123580 2.740943 2.740655 16 C 2.710663 3.814697 3.664386 3.337164 2.821479 17 H 5.519322 6.302663 4.986675 3.739752 3.739672 18 H 4.805177 5.758077 4.242527 2.269065 2.268129 19 O 3.778635 5.080926 4.472475 3.331471 2.383272 20 H 2.994945 4.521984 4.215855 2.902072 1.769338 21 H 3.498403 3.847335 2.585966 1.769336 2.901812 22 H 3.340632 2.939508 2.367438 3.448248 4.307707 23 H 2.654222 3.968951 4.423599 4.307886 3.449412 11 12 13 14 15 11 H 0.000000 12 H 2.512457 0.000000 13 C 3.663904 3.814736 0.000000 14 O 4.471378 5.080704 1.407938 0.000000 15 C 4.122293 5.425519 2.295683 1.454172 0.000000 16 C 2.601060 3.340230 1.367737 2.274250 2.295682 17 H 4.985565 6.302252 3.006880 2.078660 1.098037 18 H 4.240878 5.757490 3.001139 2.083066 1.097314 19 O 2.939471 4.475032 2.274256 2.332260 1.454160 20 H 2.586020 3.846965 4.256482 4.555849 4.354407 21 H 4.216116 4.522449 3.873486 3.930139 4.354609 22 H 4.423394 3.969327 1.071750 2.062585 3.242420 23 H 2.367565 2.938953 2.251887 3.307975 3.242415 16 17 18 19 20 16 C 0.000000 17 H 3.006954 0.000000 18 H 3.001067 1.861878 0.000000 19 O 1.407952 2.078640 2.083073 0.000000 20 H 3.873565 5.414407 3.880325 3.930722 0.000000 21 H 4.256781 5.414485 3.880716 4.556664 2.277273 22 H 2.251918 3.811641 3.954357 3.307968 4.998412 23 H 1.071762 3.811719 3.954282 2.062560 4.296267 21 22 23 21 H 0.000000 22 H 4.295788 0.000000 23 H 4.998914 2.867807 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852599 1.0863435 1.0134399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6755686735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000105 0.000000 0.000194 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120530849437E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.63D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182370 -0.003603371 0.001355246 2 6 0.018422834 -0.006097607 0.009770293 3 6 0.000543014 -0.000042233 -0.000436018 4 6 0.000540135 0.000045095 -0.000434009 5 6 0.018434481 0.006096604 0.009789895 6 6 -0.000185276 0.003599879 0.001360474 7 1 -0.000695607 0.000259819 -0.000747252 8 1 0.000746219 -0.000312833 0.000543402 9 1 -0.000110362 -0.000028423 -0.000686933 10 1 -0.000111602 0.000029295 -0.000688449 11 1 0.000744994 0.000311879 0.000543016 12 1 -0.000696025 -0.000259367 -0.000748355 13 6 -0.016619775 0.003585215 -0.013470877 14 8 -0.001599388 -0.000575977 0.001302561 15 6 -0.001787610 -0.000002564 0.001010404 16 6 -0.016634301 -0.003577225 -0.013494573 17 1 -0.000140055 0.000000414 0.000076311 18 1 -0.000091768 -0.000000578 0.000064471 19 8 -0.001586931 0.000573909 0.001315668 20 1 -0.000491540 -0.000167691 0.000584313 21 1 -0.000489962 0.000166803 0.000582918 22 1 0.000996122 -0.000300710 0.001204286 23 1 0.000994769 0.000299665 0.001203208 ------------------------------------------------------------------- Cartesian Forces: Max 0.018434481 RMS 0.005305825 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 = 0.000011154 at pt 45 Maximum DWI gradient std dev = 0.010344708 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77286 # 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 2.039419 -0.719141 -0.676332 2 6 0 1.179343 -1.373500 0.149957 3 6 0 0.723146 -0.771628 1.450966 4 6 0 0.722751 0.769095 1.452295 5 6 0 1.178252 1.373500 0.152208 6 6 0 2.038886 0.721193 -0.675138 7 1 0 2.609028 -1.236181 -1.442256 8 1 0 0.974355 -2.437892 0.040932 9 1 0 -0.272725 -1.163595 1.736682 10 1 0 -0.273203 1.160057 1.739054 11 1 0 0.972472 2.437929 0.045022 12 1 0 2.608114 1.239939 -1.440186 13 6 0 -0.665342 -0.680219 -1.021186 14 8 0 -1.680263 -1.166530 -0.176787 15 6 0 -2.346973 -0.000451 0.381635 16 6 0 -0.665507 0.681450 -1.020346 17 1 0 -3.388692 -0.000508 0.034569 18 1 0 -2.201491 -0.000966 1.469163 19 8 0 -1.680800 1.166473 -0.175638 20 1 0 1.425619 1.135162 2.233038 21 1 0 1.425902 -1.138702 2.231327 22 1 0 -0.296227 -1.437002 -1.683181 23 1 0 -0.296664 1.439092 -1.681525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360393 0.000000 3 C 2.502144 1.504324 0.000000 4 C 2.911961 2.548583 1.540723 0.000000 5 C 2.409821 2.747001 2.548620 1.504332 0.000000 6 C 1.440335 2.409841 2.912044 2.502094 1.360403 7 H 1.085553 2.144294 3.484694 3.994696 3.376369 8 H 2.145445 1.089421 2.197211 3.512836 3.818464 9 H 3.371378 2.161079 1.107715 2.192519 3.324567 10 H 3.835843 3.324760 2.192512 1.107703 2.161101 11 H 3.409666 3.818481 3.512847 2.197222 1.089424 12 H 2.178275 3.376389 3.994780 3.484643 2.144309 13 C 2.726934 2.292395 2.836862 3.185188 2.998909 14 O 3.779648 2.885645 2.929488 3.489274 3.838112 15 C 4.569053 3.791285 3.341229 3.340916 3.790460 16 C 3.065392 2.999316 3.185463 2.837058 2.292000 17 H 5.521431 4.771306 4.416788 4.416582 4.770610 18 H 4.806687 3.879973 3.024525 3.023982 3.878942 19 O 4.200746 3.838996 3.490133 2.930040 2.885225 20 H 3.504229 3.270056 2.177373 1.112469 2.108992 21 H 3.001152 2.109034 1.112462 2.177383 3.270355 22 H 2.642785 2.354088 3.362249 3.966912 3.666287 23 H 3.335517 3.666551 3.967341 3.362875 2.354200 6 7 8 9 10 6 C 0.000000 7 H 2.178267 0.000000 8 H 3.409663 2.513188 0.000000 9 H 3.835733 4.291319 2.460612 0.000000 10 H 3.371450 4.916293 4.169563 2.323653 0.000000 11 H 2.145472 4.288286 4.875824 4.169318 2.460570 12 H 1.085549 2.476121 4.288277 4.916168 4.291379 13 C 3.065379 3.347819 2.627949 2.827302 3.340555 14 O 4.200467 4.472615 2.951400 2.375403 3.326150 15 C 4.568730 5.423611 4.133814 2.737072 2.736766 16 C 2.726625 3.818101 3.680456 3.340610 2.827942 17 H 5.521153 6.299250 4.997706 3.736202 3.736101 18 H 4.806280 5.757014 4.250230 2.267909 2.266960 19 O 3.779396 5.077370 4.481986 3.326990 2.376429 20 H 3.000825 4.531171 4.216122 2.900867 1.769360 21 H 3.504639 3.860635 2.586430 1.769358 2.900617 22 H 3.335672 2.922137 2.364049 3.430855 4.296153 23 H 2.642534 3.956941 4.428697 4.296359 3.432021 11 12 13 14 15 11 H 0.000000 12 H 2.513235 0.000000 13 C 3.679956 3.818126 0.000000 14 O 4.480885 5.077150 1.406973 0.000000 15 C 4.132519 5.423144 2.293005 1.454675 0.000000 16 C 2.627394 3.347353 1.361669 2.270760 2.293004 17 H 4.996582 6.298833 2.998877 2.079184 1.098013 18 H 4.248579 5.756427 3.003827 2.083116 1.097216 19 O 2.950447 4.472053 2.270766 2.333003 1.454665 20 H 2.586496 3.860291 4.272903 4.555387 4.353133 21 H 4.216375 4.531618 3.893885 3.930401 4.353339 22 H 4.428473 3.957304 1.071076 2.063476 3.245412 23 H 2.364179 2.921582 2.250212 3.311774 3.245409 16 17 18 19 20 16 C 0.000000 17 H 2.998942 0.000000 18 H 3.003763 1.862124 0.000000 19 O 1.406982 2.079165 2.083124 0.000000 20 H 3.893992 5.413003 3.876883 3.930972 0.000000 21 H 4.273209 5.413090 3.877282 4.556194 2.273864 22 H 2.250234 3.818052 3.953416 3.311768 4.991748 23 H 1.071086 3.818123 3.953349 2.063455 4.287474 21 22 23 21 H 0.000000 22 H 4.286966 0.000000 23 H 4.992260 2.876095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787071 1.0814886 1.0094150 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3379900843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155329280997E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 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 0.000272249 -0.002988620 0.001083162 2 6 0.019081478 -0.006445120 0.010513617 3 6 0.001006892 -0.000104875 -0.000141352 4 6 0.001003838 0.000107343 -0.000138570 5 6 0.019092245 0.006443483 0.010533738 6 6 0.000269796 0.002985647 0.001087265 7 1 -0.000676212 0.000252933 -0.000740592 8 1 0.001075564 -0.000410877 0.000728719 9 1 -0.000131275 -0.000009722 -0.000827092 10 1 -0.000132480 0.000010736 -0.000828289 11 1 0.001074517 0.000409955 0.000728689 12 1 -0.000676649 -0.000252514 -0.000741679 13 6 -0.017415764 0.002745338 -0.014404896 14 8 -0.002184711 -0.000568167 0.001389374 15 6 -0.002083104 -0.000002514 0.001131661 16 6 -0.017430263 -0.002736787 -0.014427416 17 1 -0.000170860 0.000000284 0.000093860 18 1 -0.000115673 -0.000000415 0.000074785 19 8 -0.002172756 0.000566125 0.001401897 20 1 -0.000618020 -0.000186407 0.000740720 21 1 -0.000616592 0.000185119 0.000739356 22 1 0.000774451 -0.000269268 0.001002010 23 1 0.000773329 0.000268323 0.001001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.019092245 RMS 0.005550355 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 = 0.000006724 at pt 34 Maximum DWI gradient std dev = 0.007212815 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03049 # 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 2.039723 -0.721450 -0.675480 2 6 0 1.195137 -1.378755 0.158661 3 6 0 0.724144 -0.771724 1.450978 4 6 0 0.723747 0.769193 1.452310 5 6 0 1.194054 1.378754 0.160929 6 6 0 2.039188 0.723499 -0.674283 7 1 0 2.602774 -1.233904 -1.449464 8 1 0 0.986322 -2.442220 0.048812 9 1 0 -0.274215 -1.163593 1.728137 10 1 0 -0.274705 1.160064 1.730497 11 1 0 0.984429 2.442248 0.052903 12 1 0 2.601856 1.237666 -1.447405 13 6 0 -0.679783 -0.678015 -1.033120 14 8 0 -1.681775 -1.166868 -0.175934 15 6 0 -2.348773 -0.000453 0.382587 16 6 0 -0.679960 0.679253 -1.032299 17 1 0 -3.390508 -0.000505 0.035577 18 1 0 -2.202704 -0.000969 1.469939 19 8 0 -1.682304 1.166810 -0.174777 20 1 0 1.419199 1.133419 2.241004 21 1 0 1.419494 -1.136972 2.239279 22 1 0 -0.289419 -1.440366 -1.675283 23 1 0 -0.289866 1.442449 -1.673635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356896 0.000000 3 C 2.501020 1.503464 0.000000 4 C 2.912267 2.551355 1.540917 0.000000 5 C 2.413626 2.757510 2.551391 1.503469 0.000000 6 C 1.444950 2.413647 2.912347 2.500974 1.356904 7 H 1.085673 2.142077 3.486463 3.995426 3.376957 8 H 2.143666 1.089325 2.196671 3.514530 3.828259 9 H 3.365587 2.160681 1.107745 2.192639 3.327984 10 H 3.832153 3.328168 2.192632 1.107734 2.160699 11 H 3.413675 3.828269 3.514538 2.196682 1.089327 12 H 2.179449 3.376976 3.995506 3.486417 2.142090 13 C 2.743266 2.329529 2.854914 3.200261 3.027758 14 O 3.781202 2.904043 2.931113 3.490851 3.855394 15 C 4.571460 3.809088 3.343521 3.343207 3.808276 16 C 3.079930 3.028163 3.200547 2.855129 2.329168 17 H 5.523837 4.789870 4.419106 4.418898 4.789184 18 H 4.808337 3.893977 3.026691 3.026148 3.892956 19 O 4.203536 3.856260 3.491702 2.931653 2.903628 20 H 3.511619 3.270683 2.176421 1.112813 2.106558 21 H 3.008847 2.106600 1.112806 2.176430 3.270969 22 H 2.634644 2.360308 3.353789 3.961123 3.676929 23 H 3.332531 3.677191 3.961563 3.354432 2.360446 6 7 8 9 10 6 C 0.000000 7 H 2.179441 0.000000 8 H 3.413674 2.513519 0.000000 9 H 3.832045 4.287092 2.458449 0.000000 10 H 3.365658 4.911529 4.170696 2.323658 0.000000 11 H 2.143692 4.288384 4.884470 4.170453 2.458401 12 H 1.085671 2.471571 4.288377 4.911404 4.287153 13 C 3.079904 3.355225 2.656860 2.832809 3.343682 14 O 4.203261 4.470316 2.965767 2.367851 3.320985 15 C 4.571135 5.421774 4.146865 2.732615 2.732292 16 C 2.742972 3.822373 3.699850 3.343757 2.833453 17 H 5.523557 6.296510 5.011864 3.732132 3.732011 18 H 4.807929 5.756358 4.260187 2.266589 2.265628 19 O 3.780943 5.074460 4.494069 3.321832 2.368850 20 H 3.008540 4.541433 4.216429 2.899473 1.769360 21 H 3.512010 3.875096 2.586398 1.769358 2.899232 22 H 3.332675 2.908333 2.367220 3.414689 4.285067 23 H 2.634404 3.947212 4.436906 4.285294 3.415858 11 12 13 14 15 11 H 0.000000 12 H 2.513565 0.000000 13 C 3.699337 3.822384 0.000000 14 O 4.492964 5.074240 1.406319 0.000000 15 C 4.145565 5.421304 2.291036 1.455114 0.000000 16 C 2.656314 3.354766 1.357268 2.268294 2.291034 17 H 5.010730 6.296088 2.991515 2.079641 1.098011 18 H 4.258535 5.755771 3.007155 2.083167 1.097119 19 O 2.964801 4.469745 2.268299 2.333678 1.455107 20 H 2.586473 3.874778 4.290327 4.555101 4.351665 21 H 4.216674 4.541863 3.914869 3.930905 4.351875 22 H 4.436666 3.947563 1.070484 2.064341 3.247941 23 H 2.367353 2.907778 2.249147 3.314974 3.247940 16 17 18 19 20 16 C 0.000000 17 H 2.991571 0.000000 18 H 3.007099 1.862330 0.000000 19 O 1.406324 2.079624 2.083174 0.000000 20 H 3.915002 5.411374 3.872926 3.931467 0.000000 21 H 4.290641 5.411467 3.873333 4.555900 2.270392 22 H 2.249163 3.823218 3.952840 3.314968 4.988090 23 H 1.070492 3.823284 3.952779 2.064324 4.282616 21 22 23 21 H 0.000000 22 H 4.282082 0.000000 23 H 4.988609 2.882816 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717047 1.0762356 1.0051432 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9611425442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000073 0.000000 0.000200 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190684939826E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.38D-08 NDo= 72 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 0.000613036 -0.002325378 0.000818550 2 6 0.018770420 -0.006276821 0.010580595 3 6 0.001435629 -0.000151006 0.000188723 4 6 0.001432606 0.000153041 0.000192019 5 6 0.018779891 0.006274716 0.010599747 6 6 0.000611006 0.002322906 0.000821586 7 1 -0.000613500 0.000230660 -0.000680312 8 1 0.001358806 -0.000475786 0.000878622 9 1 -0.000138157 0.000013080 -0.000922084 10 1 -0.000139307 -0.000011930 -0.000923111 11 1 0.001357973 0.000474941 0.000878872 12 1 -0.000613950 -0.000230303 -0.000681319 13 6 -0.017249606 0.001955942 -0.014458857 14 8 -0.002658044 -0.000488128 0.001324778 15 6 -0.002274020 -0.000002291 0.001182230 16 6 -0.017263235 -0.001947299 -0.014479117 17 1 -0.000194295 0.000000204 0.000111010 18 1 -0.000130885 -0.000000330 0.000079894 19 8 -0.002646764 0.000486151 0.001336519 20 1 -0.000710493 -0.000181318 0.000842973 21 1 -0.000709191 0.000179739 0.000841640 22 1 0.000491517 -0.000215423 0.000733980 23 1 0.000490563 0.000214633 0.000733060 ------------------------------------------------------------------- Cartesian Forces: Max 0.018779891 RMS 0.005497288 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 = 0.000004033 at pt 34 Maximum DWI gradient std dev = 0.005235858 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28813 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040295 -0.723248 -0.674837 2 6 0 1.210775 -1.383864 0.167462 3 6 0 0.725504 -0.771850 1.451260 4 6 0 0.725104 0.769321 1.452595 5 6 0 1.209700 1.383861 0.169746 6 6 0 2.039758 0.725295 -0.673638 7 1 0 2.597103 -1.231817 -1.456068 8 1 0 1.001121 -2.447135 0.058201 9 1 0 -0.275777 -1.163376 1.718632 10 1 0 -0.276278 1.159860 1.720983 11 1 0 0.999221 2.447155 0.062295 12 1 0 2.596180 1.235583 -1.454019 13 6 0 -0.694167 -0.676425 -1.045147 14 8 0 -1.683586 -1.167147 -0.175139 15 6 0 -2.350745 -0.000454 0.383586 16 6 0 -0.694355 0.677670 -1.044342 17 1 0 -3.392567 -0.000504 0.036779 18 1 0 -2.204053 -0.000973 1.470758 19 8 0 -1.684108 1.167088 -0.173975 20 1 0 1.411897 1.131790 2.249965 21 1 0 1.412205 -1.135360 2.248226 22 1 0 -0.285426 -1.443005 -1.669756 23 1 0 -0.285882 1.445081 -1.668116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354247 0.000000 3 C 2.500266 1.502726 0.000000 4 C 2.912638 2.554143 1.541172 0.000000 5 C 2.417253 2.767726 2.554176 1.502730 0.000000 6 C 1.448543 2.417273 2.912713 2.500224 1.354253 7 H 1.085817 2.140298 3.488124 3.996155 3.377858 8 H 2.142199 1.089238 2.196169 3.516548 3.838291 9 H 3.359553 2.159763 1.107855 2.192682 3.330781 10 H 3.827866 3.330958 2.192674 1.107844 2.159778 11 H 3.417404 3.838296 3.516552 2.196179 1.089239 12 H 2.180172 3.377876 3.996231 3.488084 2.140309 13 C 2.759820 2.366368 2.873434 3.216089 3.057033 14 O 3.783389 2.922613 2.933453 3.493024 3.872685 15 C 4.574267 3.826873 3.346384 3.346070 3.826072 16 C 3.094739 3.057435 3.216386 2.873667 2.366039 17 H 5.526730 4.808484 4.422017 4.421807 4.807807 18 H 4.810380 3.907943 3.029346 3.028802 3.906931 19 O 4.206591 3.873536 3.493866 2.933982 2.922201 20 H 3.520016 3.271968 2.175525 1.113044 2.105169 21 H 3.018051 2.105209 1.113037 2.175533 3.272241 22 H 2.629998 2.370124 3.348607 3.957857 3.689219 23 H 3.331569 3.689480 3.958307 3.349266 2.370285 6 7 8 9 10 6 C 0.000000 7 H 2.180164 0.000000 8 H 3.417406 2.513398 0.000000 9 H 3.827758 4.282154 2.456732 0.000000 10 H 3.359624 4.906128 4.172170 2.323237 0.000000 11 H 2.142222 4.288763 4.894292 4.171930 2.456679 12 H 1.085815 2.467401 4.288757 4.906002 4.282217 13 C 3.094702 3.363001 2.688270 2.837366 3.346349 14 O 4.206320 4.468698 2.983365 2.359726 3.315231 15 C 4.573942 5.420496 4.162587 2.727678 2.727339 16 C 2.759540 3.827447 3.722183 3.346443 2.838013 17 H 5.526448 6.294511 5.029011 3.727637 3.727498 18 H 4.809972 5.756075 4.272256 2.265143 2.264170 19 O 3.783123 5.072206 4.508544 3.316085 2.360700 20 H 3.017764 4.552585 4.216784 2.897989 1.769334 21 H 3.520390 3.890384 2.585721 1.769332 2.897756 22 H 3.331704 2.898143 2.376829 3.399920 4.274588 23 H 2.629768 3.939841 4.448134 4.274835 3.401093 11 12 13 14 15 11 H 0.000000 12 H 2.513443 0.000000 13 C 3.721658 3.827445 0.000000 14 O 4.507439 5.071986 1.405942 0.000000 15 C 4.161284 5.420023 2.289642 1.455488 0.000000 16 C 2.687736 3.362547 1.354094 2.266593 2.289642 17 H 5.027870 6.294083 2.984760 2.080044 1.098029 18 H 4.270604 5.755487 3.010942 2.083225 1.097025 19 O 2.982390 4.468117 2.266597 2.334236 1.455484 20 H 2.585805 3.890089 4.308470 4.555025 4.350037 21 H 4.217021 4.552997 3.936208 3.931619 4.350251 22 H 4.447882 3.940181 1.069977 2.065147 3.250032 23 H 2.376965 2.897587 2.248460 3.317574 3.250032 16 17 18 19 20 16 C 0.000000 17 H 2.984810 0.000000 18 H 3.010893 1.862488 0.000000 19 O 1.405945 2.080028 2.083232 0.000000 20 H 3.936367 5.409543 3.868515 3.932172 0.000000 21 H 4.308791 5.409642 3.868929 4.555818 2.267150 22 H 2.248472 3.827192 3.952647 3.317568 4.987452 23 H 1.069983 3.827254 3.952592 2.065133 4.281584 21 22 23 21 H 0.000000 22 H 4.281026 0.000000 23 H 4.987977 2.888086 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644474 1.0706466 1.0006848 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5538901766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000061 0.000000 0.000198 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225232530329E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 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 0.000827804 -0.001753218 0.000600831 2 6 0.017952685 -0.005788720 0.010237192 3 6 0.001792033 -0.000174883 0.000497571 4 6 0.001789134 0.000176517 0.000501094 5 6 0.017960733 0.005786301 0.010254529 6 6 0.000826086 0.001751141 0.000603039 7 1 -0.000530361 0.000200927 -0.000594893 8 1 0.001575783 -0.000507095 0.000987576 9 1 -0.000132092 0.000035622 -0.000975556 10 1 -0.000133166 -0.000034367 -0.000976476 11 1 0.001575171 0.000506343 0.000988030 12 1 -0.000530811 -0.000200641 -0.000595784 13 6 -0.016555774 0.001348128 -0.013951542 14 8 -0.003011076 -0.000363249 0.001143338 15 6 -0.002383864 -0.000001983 0.001180669 16 6 -0.016568009 -0.001339744 -0.013969094 17 1 -0.000211347 0.000000150 0.000127548 18 1 -0.000136635 -0.000000278 0.000080501 19 8 -0.003000555 0.000361398 0.001154186 20 1 -0.000767247 -0.000158359 0.000892326 21 1 -0.000766054 0.000156616 0.000891041 22 1 0.000214197 -0.000159886 0.000462377 23 1 0.000213366 0.000159279 0.000461498 ------------------------------------------------------------------- Cartesian Forces: Max 0.017960733 RMS 0.005276786 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 = 0.000002428 at pt 34 Maximum DWI gradient std dev = 0.003940956 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54580 # 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 2.041057 -0.724649 -0.674355 2 6 0 1.226283 -1.388710 0.176281 3 6 0 0.727211 -0.771993 1.451807 4 6 0 0.726809 0.769464 1.453145 5 6 0 1.225214 1.388705 0.178579 6 6 0 2.040519 0.726694 -0.673154 7 1 0 2.592066 -1.229942 -1.462013 8 1 0 1.018543 -2.452480 0.068980 9 1 0 -0.277327 -1.162944 1.708302 10 1 0 -0.277839 1.159441 1.710645 11 1 0 1.016637 2.452492 0.073080 12 1 0 2.591139 1.233712 -1.459972 13 6 0 -0.708470 -0.675271 -1.057146 14 8 0 -1.685683 -1.167349 -0.174455 15 6 0 -2.352882 -0.000456 0.384615 16 6 0 -0.708667 0.676524 -1.056356 17 1 0 -3.394872 -0.000502 0.038209 18 1 0 -2.205481 -0.000975 1.471602 19 8 0 -1.686199 1.167289 -0.173284 20 1 0 1.403854 1.130393 2.259674 21 1 0 1.404173 -1.133982 2.257921 22 1 0 -0.284091 -1.445008 -1.666530 23 1 0 -0.284556 1.447079 -1.664898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352189 0.000000 3 C 2.499799 1.502125 0.000000 4 C 2.913053 2.556867 1.541458 0.000000 5 C 2.420611 2.777416 2.556898 1.502127 0.000000 6 C 1.451344 2.420631 2.913125 2.499762 1.352193 7 H 1.085972 2.138826 3.489662 3.996868 3.378925 8 H 2.140907 1.089163 2.195705 3.518799 3.848302 9 H 3.353217 2.158449 1.108029 2.192623 3.332956 10 H 3.822996 3.333126 2.192615 1.108019 2.158462 11 H 3.420866 3.848303 3.518801 2.195715 1.089164 12 H 2.180587 3.378942 3.996940 3.489627 2.138836 13 C 2.776484 2.402832 2.892297 3.232468 3.086446 14 O 3.786090 2.941354 2.936510 3.495775 3.889906 15 C 4.577398 3.844616 3.349797 3.349482 3.843825 16 C 3.109694 3.086845 3.232774 2.892546 2.402533 17 H 5.530051 4.827137 4.425497 4.425284 4.826468 18 H 4.812683 3.921819 3.032415 3.031871 3.920815 19 O 4.209862 3.890742 3.496610 2.937029 2.940945 20 H 3.529268 3.273826 2.174756 1.113170 2.104660 21 H 3.028435 2.104699 1.113164 2.174763 3.274086 22 H 2.628620 2.383348 3.346596 3.957041 3.703019 23 H 3.332575 3.703278 3.957499 3.347269 2.383531 6 7 8 9 10 6 C 0.000000 7 H 2.180580 0.000000 8 H 3.420869 2.512870 0.000000 9 H 3.822888 4.276541 2.455516 0.000000 10 H 3.353289 4.900129 4.173924 2.322387 0.000000 11 H 2.140929 4.289383 4.904974 4.173688 2.455457 12 H 1.085970 2.463655 4.289378 4.900001 4.276606 13 C 3.109645 3.371218 2.721985 2.841024 3.348475 14 O 4.209594 4.467758 3.003941 2.351226 3.309015 15 C 4.577072 5.419795 4.180736 2.722399 2.722043 16 C 2.776218 3.833276 3.747039 3.348587 2.841675 17 H 5.529767 6.293299 5.048898 3.722845 3.722688 18 H 4.812275 5.756119 4.286205 2.263620 2.262634 19 O 3.785818 5.070610 4.525157 3.309875 2.352175 20 H 3.028166 4.564425 4.217177 2.896510 1.769284 21 H 3.529625 3.906175 2.584300 1.769282 2.896285 22 H 3.332701 2.891428 2.392457 3.386606 4.264798 23 H 2.628399 3.934788 4.462170 4.265062 3.387782 11 12 13 14 15 11 H 0.000000 12 H 2.512912 0.000000 13 C 3.746506 3.833262 0.000000 14 O 4.524054 5.070390 1.405785 0.000000 15 C 4.179433 5.419318 2.288699 1.455800 0.000000 16 C 2.721463 3.370769 1.351795 2.265431 2.288698 17 H 5.047753 6.292865 2.978569 2.080405 1.098062 18 H 4.284555 5.755531 3.015010 2.083296 1.096936 19 O 3.002959 4.467168 2.265435 2.334639 1.455797 20 H 2.584391 3.905903 4.327081 4.555199 4.348302 21 H 4.217406 4.564821 3.957695 3.932528 4.348519 22 H 4.461910 3.935117 1.069551 2.065876 3.251741 23 H 2.392597 2.890872 2.247985 3.319611 3.251743 16 17 18 19 20 16 C 0.000000 17 H 2.978612 0.000000 18 H 3.014967 1.862597 0.000000 19 O 1.405786 2.080392 2.083301 0.000000 20 H 3.957877 5.407550 3.863722 3.933074 0.000000 21 H 4.327408 5.407655 3.864143 4.555986 2.264376 22 H 2.247993 3.830103 3.952826 3.319606 4.989681 23 H 1.069556 3.830161 3.952777 2.065865 4.284073 21 22 23 21 H 0.000000 22 H 4.283490 0.000000 23 H 4.990210 2.892087 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570991 1.0647761 0.9960859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1240805788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258225779999E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 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 0.000945917 -0.001301151 0.000428328 2 6 0.016881947 -0.005134892 0.009670965 3 6 0.002065334 -0.000178147 0.000757383 4 6 0.002062591 0.000179435 0.000760879 5 6 0.016888615 0.005132262 0.009686120 6 6 0.000944419 0.001299376 0.000429948 7 1 -0.000441370 0.000168732 -0.000502727 8 1 0.001721248 -0.000508361 0.001056433 9 1 -0.000115260 0.000054929 -0.000992899 10 1 -0.000116238 -0.000053607 -0.000993738 11 1 0.001720838 0.000507708 0.001057012 12 1 -0.000441808 -0.000168511 -0.000503482 13 6 -0.015588274 0.000917472 -0.013106632 14 8 -0.003260328 -0.000221563 0.000883144 15 6 -0.002431706 -0.000001647 0.001141832 16 6 -0.015598838 -0.000909581 -0.013121367 17 1 -0.000223040 0.000000117 0.000143050 18 1 -0.000133469 -0.000000244 0.000077549 19 8 -0.003250602 0.000219898 0.000893049 20 1 -0.000790622 -0.000125746 0.000897358 21 1 -0.000789526 0.000123948 0.000896144 22 1 -0.000024543 -0.000112130 0.000221243 23 1 -0.000025284 0.000111702 0.000220410 ------------------------------------------------------------------- Cartesian Forces: Max 0.016888615 RMS 0.004967024 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003091260 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80347 # 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 2.041961 -0.725745 -0.674001 2 6 0 1.241680 -1.393215 0.185074 3 6 0 0.729248 -0.772137 1.452603 4 6 0 0.728843 0.769610 1.453944 5 6 0 1.240618 1.393208 0.187385 6 6 0 2.041421 0.727789 -0.672799 7 1 0 2.587683 -1.228293 -1.467289 8 1 0 1.038305 -2.458089 0.081007 9 1 0 -0.278778 -1.162311 1.697301 10 1 0 -0.279302 1.158824 1.699635 11 1 0 1.036395 2.458094 0.085113 12 1 0 2.586751 1.232065 -1.465256 13 6 0 -0.722680 -0.674427 -1.069019 14 8 0 -1.688060 -1.167465 -0.173929 15 6 0 -2.355177 -0.000457 0.385661 16 6 0 -0.722886 0.675687 -1.068241 17 1 0 -3.397427 -0.000501 0.039896 18 1 0 -2.206920 -0.000978 1.472447 19 8 0 -1.688569 1.167403 -0.172752 20 1 0 1.395230 1.129302 2.269895 21 1 0 1.395561 -1.132911 2.268128 22 1 0 -0.285166 -1.446482 -1.665425 23 1 0 -0.285639 1.448550 -1.663801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350546 0.000000 3 C 2.499562 1.501650 0.000000 4 C 2.913505 2.559462 1.541748 0.000000 5 C 2.423654 2.786425 2.559491 1.501652 0.000000 6 C 1.453534 2.423672 2.913572 2.499528 1.350550 7 H 1.086128 2.137575 3.491078 3.997562 3.380059 8 H 2.139715 1.089104 2.195273 3.521188 3.858074 9 H 3.346565 2.156836 1.108256 2.192452 3.334530 10 H 3.817592 3.334694 2.192443 1.108245 2.156847 11 H 3.424069 3.858072 3.521188 2.195282 1.089105 12 H 2.180803 3.380074 3.997630 3.491048 2.137584 13 C 2.793189 2.438876 2.911394 3.249231 3.115799 14 O 3.789227 2.960275 2.940284 3.499093 3.907013 15 C 4.580802 3.862304 3.353734 3.353418 3.861523 16 C 3.124710 3.116196 3.249545 2.911659 2.438602 17 H 5.533766 4.845828 4.429516 4.429301 4.845166 18 H 4.815134 3.935543 3.035814 3.035268 3.934546 19 O 4.213326 3.907835 3.499920 2.940793 2.959869 20 H 3.539206 3.276148 2.174159 1.113205 2.104851 21 H 3.039695 2.104888 1.113199 2.174166 3.276397 22 H 2.630190 2.399676 3.347517 3.958502 3.718166 23 H 3.335414 3.718424 3.958967 3.348204 2.399878 6 7 8 9 10 6 C 0.000000 7 H 2.180796 0.000000 8 H 3.424074 2.512009 0.000000 9 H 3.817483 4.270315 2.454823 0.000000 10 H 3.346638 4.893601 4.175896 2.321136 0.000000 11 H 2.139735 4.290209 4.916186 4.175664 2.454760 12 H 1.086126 2.460359 4.290205 4.893472 4.270382 13 C 3.124652 3.379924 2.757730 2.843872 3.350050 14 O 4.213061 4.467489 3.027172 2.342564 3.302494 15 C 4.580475 5.419674 4.201010 2.716935 2.716564 16 C 2.792934 3.839823 3.774005 3.350178 2.844526 17 H 5.533480 6.292902 5.071208 3.717898 3.717724 18 H 4.814725 5.756437 4.301742 2.262075 2.261076 19 O 3.788949 5.069667 4.543615 3.303359 2.343489 20 H 3.039444 4.576761 4.217582 2.895109 1.769216 21 H 3.539546 3.922193 2.582098 1.769214 2.894891 22 H 3.335531 2.887927 2.413493 3.374718 4.255735 23 H 2.629979 3.931932 4.478729 4.256014 3.375898 11 12 13 14 15 11 H 0.000000 12 H 2.512050 0.000000 13 C 3.773467 3.839798 0.000000 14 O 4.542515 5.069446 1.405785 0.000000 15 C 4.199711 5.419193 2.288094 1.456054 0.000000 16 C 2.757222 3.379479 1.350114 2.264633 2.288094 17 H 5.070061 6.292462 2.972901 2.080735 1.098107 18 H 4.300096 5.755847 3.019197 2.083378 1.096852 19 O 3.026187 4.466891 2.264636 2.334869 1.456053 20 H 2.582193 3.921943 4.345955 4.555666 4.346521 21 H 4.217805 4.577139 3.979158 3.933644 4.346742 22 H 4.478462 3.932250 1.069199 2.066524 3.253134 23 H 2.413640 2.887371 2.247622 3.321150 3.253137 16 17 18 19 20 16 C 0.000000 17 H 2.972939 0.000000 18 H 3.019160 1.862662 0.000000 19 O 1.405785 2.080724 2.083382 0.000000 20 H 3.979364 5.405452 3.858619 3.934183 0.000000 21 H 4.346286 5.405562 3.859048 4.556446 2.262214 22 H 2.247627 3.832120 3.953335 3.321146 4.994510 23 H 1.069203 3.832173 3.953290 2.066515 4.289663 21 22 23 21 H 0.000000 22 H 4.289057 0.000000 23 H 4.995042 2.895033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497864 1.0586684 0.9913773 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6780365402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289273755068E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 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 0.001000489 -0.000958472 0.000292048 2 6 0.015701768 -0.004422414 0.009000921 3 6 0.002259259 -0.000166077 0.000959146 4 6 0.002256679 0.000167078 0.000962435 5 6 0.015707193 0.004419661 0.009013816 6 6 0.000999131 0.000956936 0.000293281 7 1 -0.000355801 0.000137221 -0.000414813 8 1 0.001799041 -0.000485255 0.001089083 9 1 -0.000090358 0.000069358 -0.000980265 10 1 -0.000091234 -0.000068007 -0.000981032 11 1 0.001798807 0.000484682 0.001089724 12 1 -0.000356214 -0.000137052 -0.000415432 13 6 -0.014493160 0.000623496 -0.012079097 14 8 -0.003430545 -0.000086364 0.000579241 15 6 -0.002432400 -0.000001328 0.001077145 16 6 -0.014502002 -0.000616237 -0.012091118 17 1 -0.000230280 0.000000095 0.000157189 18 1 -0.000122777 -0.000000218 0.000071885 19 8 -0.003421603 0.000084926 0.000588191 20 1 -0.000785265 -0.000091034 0.000869198 21 1 -0.000784264 0.000089266 0.000868072 22 1 -0.000212898 -0.000075139 0.000025579 23 1 -0.000213566 0.000074876 0.000024803 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707193 RMS 0.004615755 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 = 0.000000843 at pt 34 Maximum DWI gradient std dev = 0.002567781 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06115 # 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 2.042976 -0.726605 -0.673756 2 6 0 1.256990 -1.397335 0.193824 3 6 0 0.731599 -0.772273 1.453630 4 6 0 0.731192 0.769747 1.454975 5 6 0 1.255932 1.397325 0.196147 6 6 0 2.042434 0.728648 -0.672552 7 1 0 2.583942 -1.226873 -1.471930 8 1 0 1.060091 -2.463799 0.094123 9 1 0 -0.280043 -1.161506 1.685789 10 1 0 -0.280577 1.158035 1.688114 11 1 0 1.058180 2.463797 0.098237 12 1 0 2.583006 1.230647 -1.469904 13 6 0 -0.736793 -0.673801 -1.080690 14 8 0 -1.690720 -1.167494 -0.173603 15 6 0 -2.357625 -0.000459 0.386711 16 6 0 -0.737007 0.675067 -1.079923 17 1 0 -3.400234 -0.000500 0.041868 18 1 0 -2.208300 -0.000980 1.473273 19 8 0 -1.691223 1.167431 -0.172420 20 1 0 1.386200 1.128541 2.280424 21 1 0 1.386541 -1.132171 2.278643 22 1 0 -0.288362 -1.447536 -1.666197 23 1 0 -0.288843 1.449602 -1.664582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349202 0.000000 3 C 2.499513 1.501282 0.000000 4 C 2.913990 2.561876 1.542021 0.000000 5 C 2.426365 2.794660 2.561902 1.501284 0.000000 6 C 1.455253 2.426382 2.914053 2.499483 1.349205 7 H 1.086276 2.136492 3.492383 3.998243 3.381199 8 H 2.138584 1.089062 2.194864 3.523622 3.867433 9 H 3.339611 2.155004 1.108521 2.192170 3.335546 10 H 3.811718 3.335705 2.192162 1.108511 2.155014 11 H 3.427019 3.867428 3.523620 2.194872 1.089062 12 H 2.180900 3.381213 3.998306 3.492357 2.136500 13 C 2.809893 2.474481 2.930640 3.266252 3.144968 14 O 3.792759 2.979400 2.944779 3.502974 3.923999 15 C 4.584448 3.879936 3.358172 3.357855 3.879163 16 C 3.139739 3.145362 3.266572 2.930918 2.474231 17 H 5.537859 4.864563 4.434045 4.433828 4.863908 18 H 4.817636 3.949054 3.039455 3.038909 3.948064 19 O 4.216984 3.924808 3.503792 2.945277 2.978995 20 H 3.549662 3.278817 2.173749 1.113164 2.105569 21 H 3.051565 2.105604 1.113159 2.173754 3.279055 22 H 2.634354 2.418742 3.351063 3.962013 3.734488 23 H 3.339910 3.734745 3.962484 3.351762 2.418962 6 7 8 9 10 6 C 0.000000 7 H 2.180894 0.000000 8 H 3.427025 2.510902 0.000000 9 H 3.811608 4.263552 2.454654 0.000000 10 H 3.339685 4.886628 4.178023 2.319543 0.000000 11 H 2.138602 4.291203 4.927598 4.177797 2.454586 12 H 1.086274 2.457522 4.291198 4.886496 4.263620 13 C 3.139672 3.389136 2.795187 2.846029 3.351124 14 O 4.216722 4.467876 3.052712 2.333964 3.295843 15 C 4.584120 5.420122 4.223084 2.711454 2.711068 16 C 2.809648 3.847045 3.802687 3.351266 2.846685 17 H 5.537571 6.293326 5.095594 3.712951 3.712761 18 H 4.817226 5.756963 4.318555 2.260567 2.259556 19 O 3.792474 5.069365 4.563618 3.296713 2.334865 20 H 3.051331 4.589414 4.217957 2.893833 1.769136 21 H 3.549985 3.938216 2.579134 1.769135 2.893623 22 H 3.340018 2.887311 2.439230 3.364178 4.247407 23 H 2.634152 3.931098 4.497486 4.247699 3.365360 11 12 13 14 15 11 H 0.000000 12 H 2.510940 0.000000 13 C 3.802146 3.847008 0.000000 14 O 4.562524 5.069143 1.405886 0.000000 15 C 4.221788 5.419638 2.287739 1.456257 0.000000 16 C 2.794694 3.388693 1.348868 2.264070 2.287739 17 H 5.094447 6.292880 2.967725 2.081043 1.098158 18 H 4.316914 5.756372 3.023367 2.083469 1.096775 19 O 3.051726 4.467269 2.264073 2.334926 1.456257 20 H 2.579233 3.937985 4.364930 4.556475 4.344768 21 H 4.218173 4.589776 4.000471 3.935009 4.344993 22 H 4.497214 3.931406 1.068913 2.067091 3.254276 23 H 2.439384 2.886756 2.247316 3.322268 3.254279 16 17 18 19 20 16 C 0.000000 17 H 2.967757 0.000000 18 H 3.023335 1.862693 0.000000 19 O 1.405885 2.081034 2.083473 0.000000 20 H 4.000697 5.403315 3.853277 3.935541 0.000000 21 H 4.365265 5.403431 3.853713 4.557248 2.260713 22 H 2.247319 3.833425 3.954106 3.322265 5.001614 23 H 1.068916 3.833474 3.954066 2.067084 4.297897 21 22 23 21 H 0.000000 22 H 4.297269 0.000000 23 H 5.002149 2.897139 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426012 1.0523571 0.9865771 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2205122774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000059 0.000000 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318193106345E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 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 0.001017426 -0.000704321 0.000185449 2 6 0.014494996 -0.003719513 0.008296857 3 6 0.002384839 -0.000144756 0.001104527 4 6 0.002382424 0.000145518 0.001107485 5 6 0.014499350 0.003716706 0.008307603 6 6 0.001016181 0.000702984 0.000186428 7 1 -0.000279208 0.000108378 -0.000336822 8 1 0.001817905 -0.000444191 0.001090673 9 1 -0.000060199 0.000078366 -0.000944045 10 1 -0.000060969 -0.000077020 -0.000944740 11 1 0.001817816 0.000443688 0.001091324 12 1 -0.000279587 -0.000108250 -0.000337313 13 6 -0.013354326 0.000425745 -0.010973890 14 8 -0.003545185 0.000026744 0.000260085 15 6 -0.002397611 -0.000001046 0.000995511 16 6 -0.013361503 -0.000419185 -0.010983424 17 1 -0.000233865 0.000000081 0.000169769 18 1 -0.000106398 -0.000000197 0.000064284 19 8 -0.003537010 -0.000027924 0.000268115 20 1 -0.000756823 -0.000059579 0.000818629 21 1 -0.000755916 0.000057901 0.000817611 22 1 -0.000350866 -0.000048523 -0.000121706 23 1 -0.000351471 0.000048394 -0.000122411 ------------------------------------------------------------------- Cartesian Forces: Max 0.014499350 RMS 0.004252072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306217 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31885 # 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 2.044090 -0.727284 -0.673601 2 6 0 1.272232 -1.401045 0.202526 3 6 0 0.734252 -0.772392 1.454872 4 6 0 0.733842 0.769867 1.456219 5 6 0 1.271178 1.401032 0.204860 6 6 0 2.043547 0.729325 -0.672397 7 1 0 2.580807 -1.225677 -1.475993 8 1 0 1.083574 -2.469456 0.108163 9 1 0 -0.281036 -1.160567 1.673924 10 1 0 -0.281580 1.157113 1.676241 11 1 0 1.081662 2.469448 0.112285 12 1 0 2.579866 1.229453 -1.473973 13 6 0 -0.750808 -0.673329 -1.092103 14 8 0 -1.693676 -1.167444 -0.173512 15 6 0 -2.360221 -0.000460 0.387752 16 6 0 -0.751029 0.674602 -1.091346 17 1 0 -3.403300 -0.000499 0.044156 18 1 0 -2.209554 -0.000983 1.474059 19 8 0 -1.694172 1.167380 -0.172322 20 1 0 1.376933 1.128097 2.291094 21 1 0 1.377285 -1.131749 2.289301 22 1 0 -0.293386 -1.448269 -1.668574 23 1 0 -0.293874 1.450334 -1.666968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348080 0.000000 3 C 2.499622 1.500999 0.000000 4 C 2.914506 2.564073 1.542259 0.000000 5 C 2.428748 2.802079 2.564097 1.501000 0.000000 6 C 1.456609 2.428764 2.914563 2.499595 1.348082 7 H 1.086413 2.135544 3.493594 3.998918 3.382306 8 H 2.137501 1.089035 2.194465 3.526015 3.876239 9 H 3.332389 2.153017 1.108816 2.191791 3.336062 10 H 3.805450 3.336216 2.191782 1.108806 2.153025 11 H 3.429720 3.876232 3.526012 2.194473 1.089035 12 H 2.180933 3.382318 3.998975 3.493572 2.135552 13 C 2.826571 2.509647 2.949966 3.283435 3.173880 14 O 3.796673 2.998764 2.950007 3.507427 3.940888 15 C 4.588322 3.897521 3.363092 3.362775 3.896754 16 C 3.154756 3.174272 3.283760 2.950255 2.509417 17 H 5.542332 4.883360 4.439062 4.438843 4.882711 18 H 4.820108 3.962298 3.043261 3.042714 3.961314 19 O 4.220857 3.941685 3.508237 2.950495 2.998360 20 H 3.560472 3.281713 2.173515 1.113064 2.106668 21 H 3.063823 2.106700 1.113059 2.173519 3.281940 22 H 2.640754 2.440165 3.356899 3.967324 3.751818 23 H 3.345874 3.752075 3.967800 3.357608 2.440401 6 7 8 9 10 6 C 0.000000 7 H 2.180928 0.000000 8 H 3.429726 2.509630 0.000000 9 H 3.805338 4.256331 2.454987 0.000000 10 H 3.332464 4.879295 4.180253 2.317681 0.000000 11 H 2.137516 4.292320 4.938906 4.180032 2.454915 12 H 1.086411 2.455131 4.292315 4.879160 4.256401 13 C 3.154680 3.398840 2.834020 2.847629 3.351779 14 O 4.220599 4.468898 3.080211 2.325644 3.289250 15 C 4.587993 5.421113 4.246627 2.706122 2.705721 16 C 2.826335 3.854886 3.832714 3.351933 2.848286 17 H 5.542042 6.294557 5.121707 3.708157 3.707951 18 H 4.819698 5.757624 4.336327 2.259152 2.258129 19 O 3.796382 5.069687 4.584881 3.290124 2.326523 20 H 3.063605 4.602229 4.218251 2.892705 1.769054 21 H 3.560779 3.954077 2.575479 1.769053 2.892501 22 H 3.345974 2.889224 2.468934 3.354880 4.239805 23 H 2.640561 3.932086 4.518098 4.240109 3.356065 11 12 13 14 15 11 H 0.000000 12 H 2.509664 0.000000 13 C 3.832172 3.854839 0.000000 14 O 4.583794 5.069465 1.406045 0.000000 15 C 4.245337 5.420624 2.287562 1.456418 0.000000 16 C 2.833541 3.398400 1.347931 2.263656 2.287562 17 H 5.120563 6.294105 2.963022 2.081334 1.098212 18 H 4.334692 5.757031 3.027405 2.083567 1.096705 19 O 3.079227 4.468282 2.263658 2.334825 1.456419 20 H 2.575581 3.953865 4.383884 4.557679 4.343118 21 H 4.218460 4.602575 4.021545 3.936690 4.343346 22 H 4.517823 3.932383 1.068684 2.067580 3.255218 23 H 2.469095 2.888670 2.247043 3.323044 3.255222 16 17 18 19 20 16 C 0.000000 17 H 2.963050 0.000000 18 H 3.027377 1.862699 0.000000 19 O 1.406042 2.081327 2.083569 0.000000 20 H 4.021789 5.401211 3.847760 3.937214 0.000000 21 H 4.384221 5.401332 3.848203 4.558446 2.259846 22 H 2.247046 3.834195 3.955058 3.323041 5.010649 23 H 1.068687 3.834239 3.955022 2.067574 4.308328 21 22 23 21 H 0.000000 22 H 4.307679 0.000000 23 H 5.011186 2.898604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356068 1.0458654 0.9816924 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7548527041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344924312530E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 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 0.001014447 -0.000518109 0.000105401 2 6 0.013308656 -0.003065855 0.007596789 3 6 0.002455902 -0.000119653 0.001200341 4 6 0.002453659 0.000120216 0.001202908 5 6 0.013312126 0.003063056 0.007605594 6 6 0.001013311 0.000516946 0.000106205 7 1 -0.000214250 0.000083290 -0.000270982 8 1 0.001788675 -0.000391548 0.001066759 9 1 -0.000027383 0.000082258 -0.000890441 10 1 -0.000028053 -0.000080944 -0.000891063 11 1 0.001788698 0.000391102 0.001067375 12 1 -0.000214591 -0.000083193 -0.000271357 13 6 -0.012220254 0.000293016 -0.009859693 14 8 -0.003622329 0.000110099 -0.000053396 15 6 -0.002336765 -0.000000808 0.000904038 16 6 -0.012225926 -0.000287172 -0.009867061 17 1 -0.000234477 0.000000066 0.000180696 18 1 -0.000086275 -0.000000175 0.000055438 19 8 -0.003614889 -0.000111014 -0.000046207 20 1 -0.000711046 -0.000034202 0.000754693 21 1 -0.000710233 0.000032650 0.000753791 22 1 -0.000444230 -0.000030403 -0.000224601 23 1 -0.000444774 0.000030378 -0.000225227 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312126 RMS 0.003893289 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253473 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57655 # 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 2.045300 -0.727821 -0.673523 2 6 0 1.287428 -1.404344 0.211183 3 6 0 0.737202 -0.772490 1.456312 4 6 0 0.736789 0.769965 1.457662 5 6 0 1.286378 1.404327 0.213526 6 6 0 2.044756 0.729860 -0.672317 7 1 0 2.578216 -1.224690 -1.479550 8 1 0 1.108435 -2.474928 0.122957 9 1 0 -0.281679 -1.159533 1.661856 10 1 0 -0.282233 1.156097 1.664166 11 1 0 1.106524 2.474913 0.127089 12 1 0 2.577271 1.228468 -1.477534 13 6 0 -0.764723 -0.672968 -1.103221 14 8 0 -1.696952 -1.167328 -0.173685 15 6 0 -2.362964 -0.000461 0.388775 16 6 0 -0.764951 0.674248 -1.102471 17 1 0 -3.406630 -0.000498 0.046790 18 1 0 -2.210618 -0.000985 1.474785 19 8 0 -1.697441 1.167264 -0.172489 20 1 0 1.367596 1.127930 2.301778 21 1 0 1.367958 -1.131603 2.299972 22 1 0 -0.299961 -1.448765 -1.672287 23 1 0 -0.300456 1.450830 -1.670688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347129 0.000000 3 C 2.499862 1.500778 0.000000 4 C 2.915049 2.566034 1.542455 0.000000 5 C 2.430817 2.808672 2.566056 1.500779 0.000000 6 C 1.457682 2.430832 2.915101 2.499839 1.347130 7 H 1.086536 2.134710 3.494726 3.999590 3.383354 8 H 2.136464 1.089023 2.194070 3.528298 3.884390 9 H 3.324936 2.150926 1.109130 2.191332 3.336142 10 H 3.798860 3.336293 2.191323 1.109120 2.150934 11 H 3.432168 3.884383 3.528294 2.194078 1.089023 12 H 2.180939 3.383365 3.999642 3.494707 2.134717 13 C 2.843217 2.544384 2.969325 3.300715 3.202499 14 O 3.800980 3.018414 2.955993 3.512477 3.957727 15 C 4.592421 3.915073 3.368486 3.368167 3.914313 16 C 3.169748 3.202888 3.301043 2.969624 2.544173 17 H 5.547196 4.902243 4.444554 4.444333 4.901598 18 H 4.822484 3.975227 3.047163 3.046615 3.974249 19 O 4.224985 3.958512 3.513279 2.956470 3.018010 20 H 3.571486 3.284726 2.173432 1.112919 2.108030 21 H 3.076280 2.108059 1.112914 2.173435 3.284944 22 H 2.649064 2.463582 3.364697 3.974191 3.770000 23 H 3.353123 3.770256 3.974672 3.365417 2.463833 6 7 8 9 10 6 C 0.000000 7 H 2.180934 0.000000 8 H 3.432175 2.508262 0.000000 9 H 3.798746 4.248727 2.455787 0.000000 10 H 3.325012 4.871680 4.182537 2.315631 0.000000 11 H 2.136478 4.293510 4.949842 4.182322 2.455713 12 H 1.086534 2.453159 4.293506 4.871542 4.248797 13 C 3.169666 3.408998 2.873899 2.848812 3.352119 14 O 4.224729 4.470529 3.109342 2.317816 3.282899 15 C 4.592090 5.422605 4.271330 2.701098 2.700683 16 C 2.842988 3.863279 3.863749 3.352285 2.849469 17 H 5.546904 6.296566 5.149215 3.703663 3.703440 18 H 4.822073 5.758340 4.354761 2.257882 2.256850 19 O 3.800683 5.070612 4.607146 3.283777 2.318672 20 H 3.076077 4.615070 4.218413 2.891729 1.768977 21 H 3.571778 3.969657 2.571238 1.768976 2.891531 22 H 3.353214 2.893313 2.501898 3.346715 4.232911 23 H 2.648880 3.934679 4.540233 4.233226 3.347903 11 12 13 14 15 11 H 0.000000 12 H 2.508293 0.000000 13 C 3.863209 3.863223 0.000000 14 O 4.606068 5.070389 1.406228 0.000000 15 C 4.270047 5.422112 2.287509 1.456543 0.000000 16 C 2.873435 3.408559 1.347217 2.263332 2.287509 17 H 5.148074 6.296109 2.958786 2.081610 1.098267 18 H 4.353135 5.757744 3.031219 2.083666 1.096643 19 O 3.108362 4.469905 2.263334 2.334593 1.456544 20 H 2.571341 3.969462 4.402731 4.559340 4.341650 21 H 4.218616 4.615401 4.042326 3.938772 4.341882 22 H 4.539956 3.934967 1.068504 2.067994 3.256002 23 H 2.502067 2.892761 2.246794 3.323548 3.256006 16 17 18 19 20 16 C 0.000000 17 H 2.958809 0.000000 18 H 3.031195 1.862690 0.000000 19 O 1.406226 2.081605 2.083667 0.000000 20 H 4.042586 5.399218 3.842132 3.939289 0.000000 21 H 4.403069 5.399344 3.842582 4.560102 2.259534 22 H 2.246796 3.834592 3.956102 3.323546 5.021285 23 H 1.068506 3.834632 3.956069 2.067989 4.320550 21 22 23 21 H 0.000000 22 H 4.319883 0.000000 23 H 5.021823 2.899596 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288441 1.0392087 0.9767226 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2832295821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369483282037E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.52D-08 NDo= 72 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 0.001002876 -0.000382645 0.000050439 2 6 0.012167903 -0.002481741 0.006919724 3 6 0.002486226 -0.000094867 0.001255137 4 6 0.002484168 0.000095270 0.001257302 5 6 0.012170665 0.002479015 0.006926819 6 6 0.001001847 0.000381631 0.000051131 7 1 -0.000161457 0.000062400 -0.000217230 8 1 0.001722402 -0.000333069 0.001022812 9 1 0.000005852 0.000081904 -0.000825079 10 1 0.000005277 -0.000080648 -0.000825628 11 1 0.001722510 0.000332662 0.001023370 12 1 -0.000161753 -0.000062325 -0.000217510 13 6 -0.011119319 0.000203400 -0.008779522 14 8 -0.003673872 0.000162567 -0.000347052 15 6 -0.002257627 -0.000000624 0.000808462 16 6 -0.011123680 -0.000198243 -0.008785044 17 1 -0.000232688 0.000000054 0.000189932 18 1 -0.000064219 -0.000000156 0.000045920 19 8 -0.003667120 -0.000163230 -0.000340651 20 1 -0.000653240 -0.000015618 0.000684300 21 1 -0.000652522 0.000014209 0.000683517 22 1 -0.000500875 -0.000018556 -0.000290305 23 1 -0.000501355 0.000018609 -0.000290846 ------------------------------------------------------------------- Cartesian Forces: Max 0.012170665 RMS 0.003549277 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353214 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83426 # 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 2.046614 -0.728247 -0.673500 2 6 0 1.302596 -1.407237 0.219795 3 6 0 0.740451 -0.772564 1.457936 4 6 0 0.740036 0.770040 1.459288 5 6 0 1.301550 1.407218 0.222146 6 6 0 2.046069 0.730285 -0.672293 7 1 0 2.576103 -1.223894 -1.482678 8 1 0 1.134375 -2.480103 0.138339 9 1 0 -0.281902 -1.158443 1.649725 10 1 0 -0.282465 1.155025 1.652027 11 1 0 1.132465 2.480082 0.142479 12 1 0 2.575154 1.227673 -1.480666 13 6 0 -0.778538 -0.672689 -1.114015 14 8 0 -1.700576 -1.167164 -0.174150 15 6 0 -2.365854 -0.000461 0.389770 16 6 0 -0.778770 0.673975 -1.113272 17 1 0 -3.410234 -0.000497 0.049801 18 1 0 -2.211433 -0.000987 1.475432 19 8 0 -1.701059 1.167100 -0.172947 20 1 0 1.358344 1.127989 2.312378 21 1 0 1.358717 -1.131683 2.310559 22 1 0 -0.307840 -1.449088 -1.677087 23 1 0 -0.308343 1.451154 -1.675496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346316 0.000000 3 C 2.500209 1.500604 0.000000 4 C 2.915612 2.567753 1.542604 0.000000 5 C 2.432594 2.814456 2.567773 1.500605 0.000000 6 C 1.458533 2.432607 2.915660 2.500189 1.346317 7 H 1.086644 2.133975 3.495787 4.000260 3.384326 8 H 2.135477 1.089025 2.193674 3.530417 3.891817 9 H 3.317292 2.148775 1.109456 2.190814 3.335853 10 H 3.792018 3.336000 2.190805 1.109446 2.148782 11 H 3.434366 3.891809 3.530412 2.193680 1.089025 12 H 2.180939 3.384335 4.000308 3.495771 2.133980 13 C 2.859830 2.578707 2.988685 3.318045 3.230805 14 O 3.805710 3.038399 2.962773 3.518162 3.974575 15 C 4.596748 3.932612 3.374353 3.374032 3.931858 16 C 3.184717 3.231192 3.318376 2.988991 2.578511 17 H 5.552474 4.921238 4.450519 4.450294 4.920596 18 H 4.824706 3.987803 3.051108 3.050560 3.986831 19 O 4.229414 3.975349 3.518955 2.963241 3.037995 20 H 3.582568 3.287763 2.173468 1.112742 2.109565 21 H 3.088781 2.109591 1.112737 2.173471 3.287971 22 H 2.658995 2.488658 3.374162 3.982389 3.788892 23 H 3.361489 3.789150 3.982874 3.374891 2.488922 6 7 8 9 10 6 C 0.000000 7 H 2.180935 0.000000 8 H 3.434371 2.506858 0.000000 9 H 3.791901 4.240805 2.457014 0.000000 10 H 3.317369 4.863851 4.184835 2.313469 0.000000 11 H 2.135489 4.294726 4.960188 4.184625 2.456937 12 H 1.086642 2.451569 4.294721 4.863709 4.240876 13 C 3.184629 3.419555 2.914511 2.849713 3.352255 14 O 4.229162 4.472745 3.139809 2.310677 3.276968 15 C 4.596416 5.424555 4.296911 2.696528 2.696099 16 C 2.859607 3.872150 3.895493 3.352429 2.850369 17 H 5.552180 6.299319 5.177813 3.699601 3.699364 18 H 4.824294 5.759030 4.373588 2.256805 2.255763 19 O 3.805407 5.072116 4.630191 3.277848 2.311511 20 H 3.088591 4.627822 4.218405 2.890898 1.768913 21 H 3.582846 3.984869 2.566536 1.768912 2.890705 22 H 3.361572 2.899248 2.537469 3.339585 4.226706 23 H 2.658820 3.938667 4.563575 4.227030 3.340774 11 12 13 14 15 11 H 0.000000 12 H 2.506886 0.000000 13 C 3.894955 3.872087 0.000000 14 O 4.629123 5.071893 1.406416 0.000000 15 C 4.295636 5.424058 2.287539 1.456639 0.000000 16 C 2.914061 3.419118 1.346664 2.263066 2.287539 17 H 5.176676 6.298857 2.955018 2.081873 1.098320 18 H 4.371971 5.758432 3.034734 2.083762 1.096589 19 O 3.138833 4.472113 2.263068 2.334264 1.456641 20 H 2.566640 3.984688 4.421411 4.561528 4.340447 21 H 4.218603 4.628139 4.062788 3.941358 4.340682 22 H 4.563297 3.938945 1.068364 2.068336 3.256661 23 H 2.537647 2.898699 2.246565 3.323845 3.256665 16 17 18 19 20 16 C 0.000000 17 H 2.955038 0.000000 18 H 3.034714 1.862672 0.000000 19 O 1.406413 2.081869 2.083762 0.000000 20 H 4.063061 5.397414 3.836454 3.941868 0.000000 21 H 4.421750 5.397545 3.836910 4.562284 2.259673 22 H 2.246566 3.834762 3.957151 3.323843 5.033223 23 H 1.068366 3.834797 3.957122 2.068332 4.334215 21 22 23 21 H 0.000000 22 H 4.333530 0.000000 23 H 5.033763 2.900243 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223378 1.0323959 0.9716606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8068954785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391932833899E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.84D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.21D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 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 0.000989555 -0.000284476 0.000019355 2 6 0.011084593 -0.001975017 0.006274061 3 6 0.002487782 -0.000072985 0.001277291 4 6 0.002485925 0.000073254 0.001279074 5 6 0.011086805 0.001972411 0.006279697 6 6 0.000988655 0.000283596 0.000019963 7 1 -0.000119880 0.000045657 -0.000174236 8 1 0.001629301 -0.000273480 0.000963959 9 1 0.000037738 0.000078469 -0.000752744 10 1 0.000037252 -0.000077284 -0.000753222 11 1 0.001629469 0.000273107 0.000964442 12 1 -0.000120131 -0.000045600 -0.000174436 13 6 -0.010068239 0.000142311 -0.007758907 14 8 -0.003706446 0.000187394 -0.000612007 15 6 -0.002166555 -0.000000487 0.000713280 16 6 -0.010071487 -0.000137802 -0.007762920 17 1 -0.000228964 0.000000042 0.000197455 18 1 -0.000041771 -0.000000138 0.000036197 19 8 -0.003700348 -0.000187821 -0.000606316 20 1 -0.000587963 -0.000003174 0.000612342 21 1 -0.000587338 0.000001915 0.000611676 22 1 -0.000528771 -0.000011004 -0.000326776 23 1 -0.000529184 0.000011109 -0.000327227 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086805 RMS 0.003225269 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551075 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09197 # 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 2.048046 -0.728586 -0.673510 2 6 0 1.317749 -1.409744 0.228361 3 6 0 0.744011 -0.772616 1.459734 4 6 0 0.743593 0.770092 1.461088 5 6 0 1.316705 1.409721 0.230720 6 6 0 2.047499 0.730624 -0.672303 7 1 0 2.574400 -1.223266 -1.485447 8 1 0 1.161115 -2.484899 0.154143 9 1 0 -0.281644 -1.157328 1.637654 10 1 0 -0.282215 1.153929 1.639949 11 1 0 1.159208 2.484871 0.158292 12 1 0 2.573447 1.227046 -1.483438 13 6 0 -0.792250 -0.672470 -1.124467 14 8 0 -1.704584 -1.166969 -0.174927 15 6 0 -2.368894 -0.000462 0.390730 16 6 0 -0.792486 0.673762 -1.123728 17 1 0 -3.414123 -0.000497 0.053221 18 1 0 -2.211952 -0.000990 1.475985 19 8 0 -1.705061 1.166904 -0.173719 20 1 0 1.349326 1.128222 2.322821 21 1 0 1.349707 -1.131937 2.320990 22 1 0 -0.316811 -1.449287 -1.682755 23 1 0 -0.317320 1.451355 -1.681171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345616 0.000000 3 C 2.500635 1.500462 0.000000 4 C 2.916187 2.569232 1.542708 0.000000 5 C 2.434101 2.819466 2.569250 1.500463 0.000000 6 C 1.459211 2.434113 2.916229 2.500617 1.345616 7 H 1.086737 2.133327 3.496784 4.000925 3.385209 8 H 2.134547 1.089037 2.193275 3.532336 3.898478 9 H 3.309494 2.146596 1.109786 2.190258 3.335254 10 H 3.784980 3.335399 2.190250 1.109777 2.146602 11 H 3.436312 3.898471 3.532331 2.193281 1.089036 12 H 2.180946 3.385217 4.000967 3.496771 2.133332 13 C 2.876420 2.612625 3.008026 3.335400 3.258794 14 O 3.810904 3.058770 2.970395 3.524531 3.991499 15 C 4.601318 3.950161 3.380705 3.380384 3.949412 16 C 3.199672 3.259177 3.335732 3.008338 2.612442 17 H 5.558195 4.940370 4.456963 4.456736 4.939731 18 H 4.826728 3.999992 3.055059 3.054511 3.999026 19 O 4.234204 3.992262 3.525317 2.970852 3.058365 20 H 3.593598 3.290749 2.173594 1.112543 2.111206 21 H 3.101194 2.111231 1.112538 2.173596 3.290949 22 H 2.670306 2.515097 3.385036 3.991723 3.808370 23 H 3.370828 3.808628 3.992211 3.385772 2.515372 6 7 8 9 10 6 C 0.000000 7 H 2.180942 0.000000 8 H 3.436317 2.505464 0.000000 9 H 3.784860 4.232622 2.458618 0.000000 10 H 3.309572 4.855863 4.187110 2.311258 0.000000 11 H 2.134557 4.295920 4.969772 4.186906 2.458539 12 H 1.086736 2.450312 4.295915 4.855717 4.232694 13 C 3.199578 3.430454 2.955567 2.850459 3.352292 14 O 4.233954 4.475526 3.171349 2.304409 3.271617 15 C 4.600984 5.426919 4.323120 2.692540 2.692099 16 C 2.876202 3.881427 3.927678 3.352474 2.851114 17 H 5.557898 6.302782 5.207230 3.696094 3.695842 18 H 4.826316 5.759618 4.392568 2.255958 2.254907 19 O 3.810595 5.074182 4.653829 3.272498 2.305223 20 H 3.101016 4.640388 4.218202 2.890199 1.768869 21 H 3.593863 3.999647 2.561503 1.768869 2.890012 22 H 3.370903 2.906737 2.575064 3.333406 4.221172 23 H 2.670139 3.943850 4.587836 4.221504 3.334596 11 12 13 14 15 11 H 0.000000 12 H 2.505489 0.000000 13 C 3.927144 3.881357 0.000000 14 O 4.652771 5.073958 1.406594 0.000000 15 C 4.321853 5.426418 2.287624 1.456714 0.000000 16 C 2.955132 3.430017 1.346232 2.262838 2.287624 17 H 5.206097 6.302314 2.951730 2.082122 1.098369 18 H 4.390961 5.759019 3.037892 2.083853 1.096545 19 O 3.170379 4.474886 2.262839 2.333874 1.456716 20 H 2.561606 3.999480 4.439890 4.564319 4.339592 21 H 4.218395 4.640691 4.082923 3.944556 4.339831 22 H 4.587558 3.944119 1.068257 2.068613 3.257220 23 H 2.575250 2.906191 2.246354 3.323987 3.257223 16 17 18 19 20 16 C 0.000000 17 H 2.951747 0.000000 18 H 3.037875 1.862652 0.000000 19 O 1.406591 2.082119 2.083852 0.000000 20 H 4.083209 5.395881 3.830789 3.945058 0.000000 21 H 4.440228 5.396018 3.831251 4.565069 2.260160 22 H 2.246355 3.834833 3.958127 3.323986 5.046207 23 H 1.068258 3.834863 3.958101 2.068609 4.349031 21 22 23 21 H 0.000000 22 H 4.348330 0.000000 23 H 5.046748 2.900642 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161022 1.0254313 0.9664956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3264248090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412365294898E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 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 0.000978435 -0.000213553 0.000010266 2 6 0.010062960 -0.001545887 0.005662742 3 6 0.002469797 -0.000055222 0.001274138 4 6 0.002468158 0.000055385 0.001275581 5 6 0.010064755 0.001543445 0.005667153 6 6 0.000977673 0.000212786 0.000010810 7 1 -0.000087705 0.000032695 -0.000140075 8 1 0.001518185 -0.000216368 0.000894784 9 1 0.000066993 0.000073143 -0.000677253 10 1 0.000066587 -0.000072040 -0.000677662 11 1 0.001518391 0.000216022 0.000895186 12 1 -0.000087910 -0.000032651 -0.000140213 13 6 -0.009076814 0.000100247 -0.006811940 14 8 -0.003722855 0.000190152 -0.000843052 15 6 -0.002068635 -0.000000390 0.000621846 16 6 -0.009079151 -0.000096328 -0.006814754 17 1 -0.000223672 0.000000029 0.000203235 18 1 -0.000020161 -0.000000121 0.000026619 19 8 -0.003717368 -0.000190372 -0.000837999 20 1 -0.000518918 0.000004420 0.000542087 21 1 -0.000518382 -0.000005533 0.000541528 22 1 -0.000535010 -0.000006235 -0.000341331 23 1 -0.000535354 0.000006374 -0.000341696 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064755 RMS 0.002923682 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804878 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34968 # 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 2.049615 -0.728857 -0.673527 2 6 0 1.332890 -1.411886 0.236875 3 6 0 0.747900 -0.772648 1.461697 4 6 0 0.747480 0.770124 1.463053 5 6 0 1.331849 1.411859 0.239240 6 6 0 2.049068 0.730893 -0.672319 7 1 0 2.573049 -1.222779 -1.487916 8 1 0 1.188403 -2.489255 0.170212 9 1 0 -0.280848 -1.156212 1.625759 10 1 0 -0.281428 1.152833 1.628047 11 1 0 1.186499 2.489221 0.174369 12 1 0 2.572093 1.226560 -1.485909 13 6 0 -0.805855 -0.672296 -1.134561 14 8 0 -1.709014 -1.166760 -0.176038 15 6 0 -2.372089 -0.000462 0.391649 16 6 0 -0.806094 0.673594 -1.133826 17 1 0 -3.418309 -0.000496 0.057083 18 1 0 -2.212131 -0.000992 1.476428 19 8 0 -1.709485 1.166695 -0.174825 20 1 0 1.340678 1.128583 2.333053 21 1 0 1.341068 -1.132318 2.331212 22 1 0 -0.326689 -1.449396 -1.689103 23 1 0 -0.327204 1.451467 -1.687524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345012 0.000000 3 C 2.501112 1.500342 0.000000 4 C 2.916758 2.570484 1.542772 0.000000 5 C 2.435364 2.823747 2.570500 1.500344 0.000000 6 C 1.459750 2.435374 2.916796 2.501097 1.345012 7 H 1.086817 2.132759 3.497714 4.001573 3.385995 8 H 2.133679 1.089056 2.192878 3.534035 3.904361 9 H 3.301577 2.144416 1.110117 2.189681 3.334399 10 H 3.777799 3.334541 2.189672 1.110108 2.144421 11 H 3.438011 3.904353 3.534030 2.192884 1.089056 12 H 2.180963 3.386001 4.001611 3.497703 2.132763 13 C 2.893002 2.646141 3.027339 3.352763 3.286458 14 O 3.816615 3.079572 2.978914 3.531643 4.008563 15 C 4.606151 3.967738 3.387566 3.387244 3.966994 16 C 3.214626 3.286838 3.353096 3.027655 2.645968 17 H 5.564396 4.959661 4.463906 4.463676 4.959025 18 H 4.828517 4.011769 3.058996 3.058447 4.010807 19 O 4.239417 4.009317 3.532420 2.979360 3.079166 20 H 3.604469 3.293631 2.173782 1.112329 2.112907 21 H 3.113403 2.112930 1.112325 2.173783 3.293823 22 H 2.682795 2.542636 3.397097 4.002024 3.828320 23 H 3.381016 3.828578 4.002515 3.397839 2.542920 6 7 8 9 10 6 C 0.000000 7 H 2.180960 0.000000 8 H 3.438016 2.504116 0.000000 9 H 3.777676 4.224232 2.460553 0.000000 10 H 3.301655 4.847762 4.189330 2.309046 0.000000 11 H 2.133688 4.297052 4.978478 4.189131 2.460472 12 H 1.086816 2.449339 4.297047 4.847612 4.224303 13 C 3.214528 3.441640 2.996805 2.851170 3.352331 14 O 4.239169 4.478864 3.203733 2.299183 3.266992 15 C 4.605816 5.429661 4.349739 2.689251 2.688799 16 C 2.892788 3.891043 3.960069 3.352518 2.851822 17 H 5.564096 6.306931 5.237224 3.693248 3.692983 18 H 4.828104 5.760039 4.411495 2.255368 2.254310 19 O 3.816300 5.076799 4.677902 3.267874 2.299975 20 H 3.113236 4.652681 4.217798 2.889619 1.768855 21 H 3.604722 4.013938 2.556267 1.768855 2.889437 22 H 3.381083 2.915529 2.614166 3.328117 4.216293 23 H 2.682636 3.950051 4.612758 4.216631 3.329308 11 12 13 14 15 11 H 0.000000 12 H 2.504137 0.000000 13 C 3.959540 3.890967 0.000000 14 O 4.676855 5.076575 1.406754 0.000000 15 C 4.348481 5.429157 2.287743 1.456773 0.000000 16 C 2.996382 3.441203 1.345889 2.262636 2.287743 17 H 5.236097 6.306457 2.948940 2.082356 1.098413 18 H 4.409899 5.759437 3.040645 2.083936 1.096509 19 O 3.202770 4.478217 2.262637 2.333455 1.456775 20 H 2.556369 4.013783 4.458151 4.567796 4.339174 21 H 4.217986 4.652971 4.102740 3.948479 4.339417 22 H 4.612479 3.950311 1.068177 2.068833 3.257699 23 H 2.614360 2.914987 2.246161 3.324018 3.257701 16 17 18 19 20 16 C 0.000000 17 H 2.948954 0.000000 18 H 3.040630 1.862634 0.000000 19 O 1.406751 2.082354 2.083934 0.000000 20 H 4.103035 5.394703 3.825205 3.948974 0.000000 21 H 4.458487 5.394845 3.825673 4.568539 2.260902 22 H 2.246162 3.834917 3.958958 3.324017 5.060022 23 H 1.068178 3.834942 3.958936 2.068829 4.364759 21 22 23 21 H 0.000000 22 H 4.364044 0.000000 23 H 5.060564 2.900863 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101446 1.0183165 0.9612137 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8419135887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000140 0.000000 0.000174 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430891319096E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 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 0.000971666 -0.000162387 0.000020400 2 6 0.009103303 -0.001190079 0.005086282 3 6 0.002438541 -0.000041771 0.001251725 4 6 0.002437140 0.000041854 0.001252877 5 6 0.009104790 0.001187827 0.005089693 6 6 0.000971051 0.000161716 0.000020883 7 1 -0.000062783 0.000022976 -0.000112749 8 1 0.001396270 -0.000164214 0.000819220 9 1 0.000092747 0.000066933 -0.000601481 10 1 0.000092414 -0.000065918 -0.000601827 11 1 0.001396496 0.000163895 0.000819542 12 1 -0.000062944 -0.000022944 -0.000112839 13 6 -0.008150652 0.000070984 -0.005945318 14 8 -0.003723376 0.000177200 -0.001037446 15 6 -0.001967804 -0.000000322 0.000536423 16 6 -0.008152255 -0.000067598 -0.005947204 17 1 -0.000217081 0.000000016 0.000207230 18 1 -0.000000326 -0.000000106 0.000017425 19 8 -0.003718466 -0.000177246 -0.001032967 20 1 -0.000448994 0.000008552 0.000475503 21 1 -0.000448545 -0.000009527 0.000475040 22 1 -0.000525457 -0.000003218 -0.000340063 23 1 -0.000525734 0.000003373 -0.000340347 ------------------------------------------------------------------- Cartesian Forces: Max 0.009104790 RMS 0.002645261 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085626 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60739 # 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 2.051349 -0.729072 -0.673520 2 6 0 1.348016 -1.413693 0.245323 3 6 0 0.752142 -0.772663 1.463818 4 6 0 0.751720 0.770139 1.465176 5 6 0 1.346977 1.413662 0.247693 6 6 0 2.050801 0.731107 -0.672311 7 1 0 2.572012 -1.222409 -1.490127 8 1 0 1.216003 -2.493135 0.186392 9 1 0 -0.279470 -1.155108 1.614145 10 1 0 -0.280057 1.151749 1.616428 11 1 0 1.214103 2.493095 0.190556 12 1 0 2.571052 1.226191 -1.488121 13 6 0 -0.819349 -0.672156 -1.144287 14 8 0 -1.713905 -1.166552 -0.177499 15 6 0 -2.375449 -0.000463 0.392523 16 6 0 -0.819591 0.673460 -1.143555 17 1 0 -3.422808 -0.000496 0.061418 18 1 0 -2.211939 -0.000994 1.476746 19 8 0 -1.714370 1.166487 -0.176280 20 1 0 1.332534 1.129036 2.343032 21 1 0 1.332931 -1.132791 2.341181 22 1 0 -0.337315 -1.449439 -1.695967 23 1 0 -0.337835 1.451513 -1.694393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344491 0.000000 3 C 2.501610 1.500238 0.000000 4 C 2.917309 2.571523 1.542803 0.000000 5 C 2.436407 2.827355 2.571537 1.500240 0.000000 6 C 1.460180 2.436416 2.917343 2.501597 1.344491 7 H 1.086885 2.132262 3.498570 4.002190 3.386679 8 H 2.132878 1.089080 2.192489 3.535507 3.909472 9 H 3.293576 2.142254 1.110445 2.189092 3.333332 10 H 3.770518 3.333473 2.189083 1.110435 2.142259 11 H 3.439472 3.909465 3.535503 2.192495 1.089080 12 H 2.180991 3.386685 4.002224 3.498560 2.132266 13 C 2.909600 2.679247 3.046621 3.370130 3.313792 14 O 3.822900 3.100842 2.988388 3.539557 4.025828 15 C 4.611275 3.985357 3.394965 3.394642 3.984618 16 C 3.229601 3.314167 3.370462 3.046940 2.679083 17 H 5.571117 4.979127 4.471373 4.471140 4.978493 18 H 4.830049 4.023108 3.062910 3.062361 4.022152 19 O 4.245119 4.026572 3.540326 2.988824 3.100435 20 H 3.615086 3.296375 2.174012 1.112107 2.114631 21 H 3.125305 2.114652 1.112103 2.174013 3.296560 22 H 2.696301 2.571035 3.410159 4.013147 3.848636 23 H 3.391951 3.848895 4.013640 3.410906 2.571327 6 7 8 9 10 6 C 0.000000 7 H 2.180988 0.000000 8 H 3.439476 2.502842 0.000000 9 H 3.770392 4.215683 2.462770 0.000000 10 H 3.293655 4.839588 4.191465 2.306858 0.000000 11 H 2.132886 4.298090 4.986232 4.191271 2.462689 12 H 1.086884 2.448601 4.298085 4.839434 4.215755 13 C 3.229500 3.453073 3.037981 2.851958 3.352464 14 O 4.244875 4.482767 3.236758 2.295153 3.263222 15 C 4.610938 5.432761 4.376577 2.686762 2.686299 16 C 2.909389 3.900949 3.992458 3.352656 2.852607 17 H 5.570816 6.311753 5.267583 3.691160 3.690882 18 H 4.829635 5.760241 4.430189 2.255060 2.253996 19 O 3.822580 5.079969 4.702281 3.264102 2.295926 20 H 3.125148 4.664623 4.217203 2.889143 1.768874 21 H 3.615326 4.027688 2.550946 1.768875 2.888965 22 H 3.392012 2.925422 2.654311 3.323675 4.212056 23 H 2.696149 3.957119 4.638104 4.212399 3.324866 11 12 13 14 15 11 H 0.000000 12 H 2.502861 0.000000 13 C 3.991935 3.900867 0.000000 14 O 4.701246 5.079745 1.406889 0.000000 15 C 4.375329 5.432253 2.287882 1.456821 0.000000 16 C 3.037571 3.452636 1.345616 2.262456 2.287881 17 H 5.266461 6.311275 2.946667 2.082574 1.098450 18 H 4.428604 5.759638 3.042956 2.084009 1.096483 19 O 3.235802 4.482113 2.262456 2.333039 1.456823 20 H 2.551046 4.027543 4.476191 4.572044 4.339284 21 H 4.217387 4.664900 4.122254 3.953240 4.339529 22 H 4.637827 3.957372 1.068118 2.069002 3.258114 23 H 2.654512 2.924884 2.245984 3.323973 3.258116 16 17 18 19 20 16 C 0.000000 17 H 2.946679 0.000000 18 H 3.042943 1.862621 0.000000 19 O 1.406886 2.082572 2.084006 0.000000 20 H 4.122557 5.393967 3.819778 3.953727 0.000000 21 H 4.476525 5.394114 3.820251 4.572782 2.261827 22 H 2.245985 3.835114 3.959585 3.323973 5.074488 23 H 1.068119 3.835135 3.959566 2.068999 4.381201 21 22 23 21 H 0.000000 22 H 4.380473 0.000000 23 H 5.075031 2.900953 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044687 1.0110513 0.9558003 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3531480832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000162 0.000000 0.000176 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447632269671E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 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 0.000970342 -0.000125473 0.000046146 2 6 0.008204227 -0.000900847 0.004544303 3 6 0.002397528 -0.000032193 0.001214764 4 6 0.002396375 0.000032218 0.001215684 5 6 0.008205490 0.000898805 0.004546900 6 6 0.000969874 0.000124881 0.000046579 7 1 -0.000043038 0.000015909 -0.000090464 8 1 0.001269239 -0.000118527 0.000740517 9 1 0.000114471 0.000060567 -0.000527462 10 1 0.000114204 -0.000059641 -0.000527749 11 1 0.001269473 0.000118233 0.000740763 12 1 -0.000043160 -0.000015886 -0.000090520 13 6 -0.007292576 0.000050473 -0.005161022 14 8 -0.003706934 0.000154565 -0.001194049 15 6 -0.001866972 -0.000000281 0.000458328 16 6 -0.007293599 -0.000047562 -0.005162202 17 1 -0.000209385 0.000000003 0.000209369 18 1 0.000017058 -0.000000091 0.000008763 19 8 -0.003702562 -0.000154469 -0.001190088 20 1 -0.000380339 0.000010419 0.000413760 21 1 -0.000379973 -0.000011266 0.000413381 22 1 -0.000504765 -0.000001300 -0.000327746 23 1 -0.000504977 0.000001463 -0.000327957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008205490 RMS 0.002389754 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= -0.0000018183 Current lowest Hessian eigenvalue = 0.0000034018 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370898 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86510 # 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 2.053280 -0.729243 -0.673455 2 6 0 1.363112 -1.415194 0.253684 3 6 0 0.756764 -0.772665 1.466093 4 6 0 0.756340 0.770141 1.467452 5 6 0 1.362075 1.415159 0.256059 6 6 0 2.052731 0.731278 -0.672246 7 1 0 2.571272 -1.222134 -1.492104 8 1 0 1.243693 -2.496524 0.202532 9 1 0 -0.277471 -1.154023 1.602917 10 1 0 -0.278064 1.150684 1.605194 11 1 0 1.241798 2.496478 0.206702 12 1 0 2.570310 1.225916 -1.490099 13 6 0 -0.832727 -0.672044 -1.153639 14 8 0 -1.719296 -1.166357 -0.179323 15 6 0 -2.378983 -0.000464 0.393348 16 6 0 -0.832971 0.673352 -1.152909 17 1 0 -3.427631 -0.000496 0.066251 18 1 0 -2.211355 -0.000996 1.476927 19 8 0 -1.719755 1.166292 -0.178098 20 1 0 1.325021 1.129552 2.352722 21 1 0 1.325426 -1.133326 2.350862 22 1 0 -0.348551 -1.449434 -1.703204 23 1 0 -0.349075 1.451512 -1.701635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344042 0.000000 3 C 2.502100 1.500145 0.000000 4 C 2.917823 2.572371 1.542807 0.000000 5 C 2.437257 2.830354 2.572384 1.500146 0.000000 6 C 1.460522 2.437265 2.917853 2.502088 1.344042 7 H 1.086941 2.131830 3.499341 4.002762 3.387261 8 H 2.132150 1.089107 2.192117 3.536756 3.913840 9 H 3.285530 2.140129 1.110765 2.188498 3.332092 10 H 3.763182 3.332231 2.188490 1.110756 2.140134 11 H 3.440706 3.913834 3.536752 2.192122 1.089107 12 H 2.181026 3.387266 4.002792 3.499333 2.131833 13 C 2.926241 2.711926 3.065877 3.387499 3.340782 14 O 3.829826 3.122604 2.998877 3.548333 4.043344 15 C 4.616724 4.003029 3.402938 3.402614 4.002293 16 C 3.244626 3.341154 3.387830 3.066198 2.711769 17 H 5.578408 4.998772 4.479394 4.479159 4.998140 18 H 4.831315 4.033992 3.066810 3.066261 4.033041 19 O 4.251380 4.044079 3.549094 2.999303 3.122196 20 H 3.625359 3.298961 2.174272 1.111880 2.116351 21 H 3.136805 2.116370 1.111876 2.174272 3.299139 22 H 2.710692 2.600072 3.424059 4.024968 3.869218 23 H 3.403551 3.869478 4.025462 3.424810 2.600369 6 7 8 9 10 6 C 0.000000 7 H 2.181024 0.000000 8 H 3.440709 2.501664 0.000000 9 H 3.763053 4.207033 2.465224 0.000000 10 H 3.285611 4.831380 4.193487 2.304708 0.000000 11 H 2.132157 4.299013 4.993004 4.193298 2.465142 12 H 1.086941 2.448051 4.299008 4.831223 4.207106 13 C 3.244522 3.464732 3.078872 2.852930 3.352782 14 O 4.251139 4.487257 3.270239 2.292464 3.260419 15 C 4.616386 5.436214 4.403466 2.685164 2.684692 16 C 2.926033 3.911111 4.024658 3.352977 2.853576 17 H 5.578104 6.317255 5.298113 3.689915 3.689625 18 H 4.830901 5.760195 4.448495 2.255050 2.253981 19 O 3.829500 5.083709 4.726852 3.261297 2.293218 20 H 3.136656 4.676136 4.216439 2.888755 1.768934 21 H 3.625589 4.040842 2.545646 1.768935 2.888581 22 H 3.403606 2.936255 2.695082 3.320054 4.208454 23 H 2.710545 3.964935 4.663663 4.208800 3.321243 11 12 13 14 15 11 H 0.000000 12 H 2.501681 0.000000 13 C 4.024141 3.911026 0.000000 14 O 4.725828 5.083486 1.406997 0.000000 15 C 4.402227 5.435704 2.288033 1.456862 0.000000 16 C 3.078473 3.464295 1.345396 2.262294 2.288032 17 H 5.296997 6.316772 2.944934 2.082774 1.098479 18 H 4.446922 5.759590 3.044798 2.084071 1.096468 19 O 3.269291 4.486598 2.262294 2.332649 1.456863 20 H 2.545744 4.040706 4.494017 4.577152 4.340015 21 H 4.216620 4.676403 4.141489 3.958947 4.340263 22 H 4.663387 3.965181 1.068076 2.069128 3.258482 23 H 2.695289 2.935720 2.245820 3.323880 3.258483 16 17 18 19 20 16 C 0.000000 17 H 2.944943 0.000000 18 H 3.044786 1.862615 0.000000 19 O 1.406994 2.082773 2.084068 0.000000 20 H 4.141798 5.393762 3.814592 3.959427 0.000000 21 H 4.494349 5.393914 3.815070 4.577883 2.262878 22 H 2.245821 3.835510 3.959956 3.323879 5.089455 23 H 1.068077 3.835526 3.959939 2.069125 4.398189 21 22 23 21 H 0.000000 22 H 4.397451 0.000000 23 H 5.089997 2.900947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990763 1.0036351 0.9502403 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8597300206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462714757170E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 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 0.000974888 -0.000098772 0.000083376 2 6 0.007363847 -0.000670204 0.004036340 3 6 0.002348117 -0.000025730 0.001166876 4 6 0.002347219 0.000025721 0.001167615 5 6 0.007364947 0.000668381 0.004038292 6 6 0.000974559 0.000098240 0.000083762 7 1 -0.000026707 0.000010923 -0.000071804 8 1 0.001141421 -0.000080030 0.000661277 9 1 0.000131905 0.000054471 -0.000456591 10 1 0.000131698 -0.000053633 -0.000456823 11 1 0.001141653 0.000079761 0.000661456 12 1 -0.000026794 -0.000010909 -0.000071835 13 6 -0.006503446 0.000036007 -0.004457882 14 8 -0.003671896 0.000127335 -0.001312850 15 6 -0.001768165 -0.000000256 0.000388068 16 6 -0.006504041 -0.000033517 -0.004458554 17 1 -0.000200723 -0.000000010 0.000209562 18 1 0.000031527 -0.000000077 0.000000711 19 8 -0.003668022 -0.000127130 -0.001309353 20 1 -0.000314529 0.000010906 0.000357415 21 1 -0.000314240 -0.000011637 0.000357107 22 1 -0.000476534 -0.000000093 -0.000308010 23 1 -0.000476686 0.000000253 -0.000308155 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364947 RMS 0.002156316 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643126 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12280 # 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 2.055448 -0.729380 -0.673298 2 6 0 1.378154 -1.416422 0.261932 3 6 0 0.761794 -0.772658 1.468515 4 6 0 0.761368 0.770134 1.469876 5 6 0 1.377120 1.416384 0.264310 6 6 0 2.054898 0.731413 -0.672088 7 1 0 2.570838 -1.221931 -1.493854 8 1 0 1.271263 -2.499425 0.218486 9 1 0 -0.274821 -1.152957 1.592174 10 1 0 -0.275419 1.149637 1.594447 11 1 0 1.269372 2.499372 0.222663 12 1 0 2.569874 1.225714 -1.491850 13 6 0 -0.845986 -0.671952 -1.162610 14 8 0 -1.725221 -1.166184 -0.181517 15 6 0 -2.382705 -0.000464 0.394123 16 6 0 -0.846230 0.673266 -1.161881 17 1 0 -3.432793 -0.000496 0.071602 18 1 0 -2.210371 -0.000998 1.476958 19 8 0 -1.725674 1.166120 -0.180287 20 1 0 1.318265 1.130110 2.362094 21 1 0 1.318676 -1.133902 2.360225 22 1 0 -0.360272 -1.449395 -1.710689 23 1 0 -0.360800 1.451476 -1.709122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343655 0.000000 3 C 2.502553 1.500058 0.000000 4 C 2.918283 2.573049 1.542793 0.000000 5 C 2.437937 2.832807 2.573060 1.500059 0.000000 6 C 1.460793 2.437944 2.918309 2.502544 1.343655 7 H 1.086989 2.131456 3.500016 4.003273 3.387743 8 H 2.131498 1.089132 2.191769 3.537794 3.917507 9 H 3.277489 2.138056 1.111076 2.187904 3.330712 10 H 3.755837 3.330850 2.187896 1.111067 2.138061 11 H 3.441729 3.917502 3.537791 2.191774 1.089132 12 H 2.181067 3.387747 4.003299 3.500009 2.131458 13 C 2.942965 2.744149 3.085112 3.404876 3.367410 14 O 3.837461 3.144869 3.010434 3.558027 4.061150 15 C 4.622543 4.020755 3.411521 3.411197 4.020024 16 C 3.259734 3.367777 3.405205 3.085433 2.743999 17 H 5.586317 5.018594 4.488002 4.487765 5.017963 18 H 4.832323 4.044407 3.070716 3.070167 4.043461 19 O 4.258270 4.061875 3.558779 3.010851 3.144460 20 H 3.635209 3.301378 2.174551 1.111652 2.118044 21 H 3.147814 2.118063 1.111649 2.174550 3.301550 22 H 2.725859 2.629533 3.438654 4.037372 3.889966 23 H 3.415746 3.890226 4.037866 3.439406 2.629835 6 7 8 9 10 6 C 0.000000 7 H 2.181065 0.000000 8 H 3.441732 2.500599 0.000000 9 H 3.755705 4.198344 2.467867 0.000000 10 H 3.277571 4.823185 4.195372 2.302595 0.000000 11 H 2.131504 4.299807 4.998800 4.195188 2.467784 12 H 1.086988 2.447646 4.299802 4.823025 4.198418 13 C 3.259628 3.476620 3.119267 2.854195 3.353371 14 O 4.258032 4.492378 3.304005 2.291248 3.258681 15 C 4.622204 5.440039 4.430252 2.684538 2.684058 16 C 2.942758 3.921521 4.056496 3.353568 2.854838 17 H 5.586012 6.323460 5.328636 3.689593 3.689292 18 H 4.831909 5.759892 4.466281 2.255358 2.254285 19 O 3.837130 5.088051 4.751512 3.259557 2.291984 20 H 3.147673 4.687149 4.215541 2.888442 1.769037 21 H 3.635429 4.053342 2.540462 1.769039 2.888271 22 H 3.415796 2.947908 2.736090 3.317240 4.205483 23 H 2.725716 3.973405 4.689235 4.205831 3.318428 11 12 13 14 15 11 H 0.000000 12 H 2.500613 0.000000 13 C 4.055986 3.921433 0.000000 14 O 4.750501 5.087828 1.407076 0.000000 15 C 4.429024 5.439526 2.288191 1.456898 0.000000 16 C 3.118878 3.476183 1.345219 2.262149 2.288191 17 H 5.327525 6.322973 2.943757 2.082955 1.098501 18 H 4.464719 5.759286 3.046152 2.084123 1.096463 19 O 3.303064 4.491713 2.262149 2.332304 1.456899 20 H 2.540558 4.053214 4.511646 4.583201 4.341462 21 H 4.215719 4.687405 4.160472 3.965704 4.341712 22 H 4.688961 3.973645 1.068047 2.069217 3.258814 23 H 2.736300 2.947376 2.245669 3.323758 3.258814 16 17 18 19 20 16 C 0.000000 17 H 2.943764 0.000000 18 H 3.046142 1.862617 0.000000 19 O 1.407073 2.082954 2.084120 0.000000 20 H 4.160786 5.394181 3.809743 3.966177 0.000000 21 H 4.511974 5.394337 3.810224 4.583925 2.264014 22 H 2.245670 3.836177 3.960026 3.323758 5.104791 23 H 1.068048 3.836189 3.960012 2.069214 4.415578 21 22 23 21 H 0.000000 22 H 4.414832 0.000000 23 H 5.105331 2.900871 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939687 0.9960676 0.9445192 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3611792902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476266609309E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 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 0.000985240 -0.000079277 0.000127769 2 6 0.006580383 -0.000489733 0.003562102 3 6 0.002290207 -0.000021548 0.001110767 4 6 0.002289565 0.000021524 0.001111371 5 6 0.006581363 0.000488130 0.003563555 6 6 0.000985034 0.000078791 0.000128109 7 1 -0.000012460 0.000007510 -0.000055756 8 1 0.001016034 -0.000048850 0.000583524 9 1 0.000144978 0.000048823 -0.000389796 10 1 0.000144824 -0.000048069 -0.000389976 11 1 0.001016258 0.000048608 0.000583646 12 1 -0.000012516 -0.000007505 -0.000055770 13 6 -0.005782630 0.000025760 -0.003832614 14 8 -0.003616665 0.000099382 -0.001394705 15 6 -0.001672707 -0.000000248 0.000325524 16 6 -0.005782898 -0.000023639 -0.003832907 17 1 -0.000191199 -0.000000016 0.000207707 18 1 0.000042791 -0.000000069 -0.000006700 19 8 -0.003613265 -0.000099099 -0.001391644 20 1 -0.000252703 0.000010607 0.000306660 21 1 -0.000252487 -0.000011233 0.000306411 22 1 -0.000443526 0.000000640 -0.000283595 23 1 -0.000443621 -0.000000487 -0.000283681 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581363 RMS 0.001943731 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885386 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38050 # 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 2.057898 -0.729488 -0.673013 2 6 0 1.393110 -1.417412 0.270033 3 6 0 0.767255 -0.772645 1.471078 4 6 0 0.766828 0.770121 1.472440 5 6 0 1.392078 1.417370 0.272414 6 6 0 2.057348 0.731521 -0.671803 7 1 0 2.570742 -1.221782 -1.495369 8 1 0 1.298505 -2.501855 0.234112 9 1 0 -0.271497 -1.151907 1.582019 10 1 0 -0.272100 1.148607 1.584288 11 1 0 1.296619 2.501796 0.238293 12 1 0 2.569777 1.225566 -1.493366 13 6 0 -0.859121 -0.671877 -1.171197 14 8 0 -1.731710 -1.166040 -0.184082 15 6 0 -2.386632 -0.000465 0.394845 16 6 0 -0.859366 0.673196 -1.170469 17 1 0 -3.438304 -0.000497 0.077479 18 1 0 -2.208992 -0.000999 1.476828 19 8 0 -1.732157 1.165976 -0.182847 20 1 0 1.312386 1.130695 2.371118 21 1 0 1.312802 -1.134504 2.369242 22 1 0 -0.372368 -1.449330 -1.718302 23 1 0 -0.372898 1.451416 -1.716737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343324 0.000000 3 C 2.502948 1.499975 0.000000 4 C 2.918674 2.573580 1.542767 0.000000 5 C 2.438473 2.834783 2.573589 1.499977 0.000000 6 C 1.461009 2.438478 2.918697 2.502940 1.343324 7 H 1.087029 2.131135 3.500585 4.003708 3.388131 8 H 2.130924 1.089154 2.191455 3.538639 3.920528 9 H 3.269509 2.136051 1.111375 2.187309 3.329223 10 H 3.748539 3.329361 2.187301 1.111366 2.136056 11 H 3.442561 3.920524 3.538636 2.191459 1.089154 12 H 2.181109 3.388134 4.003730 3.500580 2.131136 13 C 2.959816 2.775880 3.104331 3.422264 3.393650 14 O 3.845875 3.167634 3.023101 3.568680 4.079270 15 C 4.628784 4.038535 3.420752 3.420427 4.037807 16 C 3.274968 3.394014 3.422590 3.104652 2.775734 17 H 5.594900 5.038579 4.497228 4.496989 5.037949 18 H 4.833101 4.054345 3.074658 3.074110 4.053405 19 O 4.265861 4.079986 3.569423 3.023508 3.167223 20 H 3.644558 3.303623 2.174843 1.111427 2.119691 21 H 3.158247 2.119709 1.111423 2.174843 3.303791 22 H 2.741714 2.659212 3.453808 4.050255 3.910778 23 H 3.428479 3.911037 4.050748 3.454561 2.659515 6 7 8 9 10 6 C 0.000000 7 H 2.181107 0.000000 8 H 3.442563 2.499656 0.000000 9 H 3.748404 4.189693 2.470652 0.000000 10 H 3.269593 4.815059 4.197100 2.300515 0.000000 11 H 2.130929 4.300466 5.003653 4.196919 2.470567 12 H 1.087028 2.447349 4.300462 4.814894 4.189767 13 C 3.274861 3.488760 3.158965 2.855858 3.354319 14 O 4.265626 4.498186 3.337886 2.291622 3.258095 15 C 4.628444 5.444271 4.456795 2.684957 2.684471 16 C 2.959610 3.932193 4.087811 3.354515 2.856498 17 H 5.594593 6.330405 5.358981 3.690264 3.689954 18 H 4.832687 5.759351 4.483431 2.256001 2.254926 19 O 3.845540 5.093039 4.776164 3.258966 2.292342 20 H 3.158112 4.697588 4.214547 2.888189 1.769186 21 H 3.644770 4.065126 2.535475 1.769188 2.888021 22 H 3.428526 2.960300 2.776967 3.315231 4.203146 23 H 2.741575 3.982463 4.714631 4.203494 3.316417 11 12 13 14 15 11 H 0.000000 12 H 2.499668 0.000000 13 C 4.087308 3.932102 0.000000 14 O 4.775165 5.092818 1.407126 0.000000 15 C 4.455576 5.443756 2.288356 1.456930 0.000000 16 C 3.158585 3.488323 1.345074 2.262019 2.288355 17 H 5.357875 6.329915 2.943149 2.083115 1.098515 18 H 4.481882 5.758746 3.047009 2.084164 1.096468 19 O 3.336954 4.497516 2.262020 2.332017 1.456932 20 H 2.535568 4.065005 4.529096 4.590268 4.343721 21 H 4.214722 4.697835 4.179232 3.973601 4.343972 22 H 4.714359 3.982698 1.068029 2.069274 3.259120 23 H 2.777180 2.959770 2.245529 3.323624 3.259120 16 17 18 19 20 16 C 0.000000 17 H 2.943155 0.000000 18 H 3.047000 1.862628 0.000000 19 O 1.407123 2.083115 2.084160 0.000000 20 H 4.179551 5.395316 3.805337 3.974069 0.000000 21 H 4.529419 5.395475 3.805820 4.590985 2.265200 22 H 2.245530 3.837175 3.959761 3.323624 5.120379 23 H 1.068029 3.837184 3.959749 2.069271 4.433239 21 22 23 21 H 0.000000 22 H 4.432486 0.000000 23 H 5.120917 2.900746 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891473 0.9883494 0.9386244 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8570163241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488413887006E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 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 0.001000877 -0.000064747 0.000175144 2 6 0.005852313 -0.000351162 0.003121496 3 6 0.002222951 -0.000018860 0.001048439 4 6 0.002222555 0.000018837 0.001048959 5 6 0.005853209 0.000349774 0.003122557 6 6 0.001000778 0.000064294 0.000175442 7 1 0.000000593 0.000005242 -0.000041672 8 1 0.000895443 -0.000024694 0.000508815 9 1 0.000153765 0.000043629 -0.000327703 10 1 0.000153656 -0.000042957 -0.000327835 11 1 0.000895652 0.000024479 0.000508889 12 1 0.000000557 -0.000005244 -0.000041677 13 6 -0.005128262 0.000018464 -0.003280444 14 8 -0.003540089 0.000073356 -0.001441253 15 6 -0.001581375 -0.000000239 0.000270136 16 6 -0.005128292 -0.000016675 -0.003280480 17 1 -0.000180906 -0.000000032 0.000203709 18 1 0.000050704 -0.000000055 -0.000013460 19 8 -0.003537127 -0.000073018 -0.001438563 20 1 -0.000195687 0.000009891 0.000261447 21 1 -0.000195541 -0.000010423 0.000261246 22 1 -0.000407861 0.000001045 -0.000256574 23 1 -0.000407913 -0.000000904 -0.000256617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853209 RMS 0.001750560 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080991 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63820 # 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 2.060685 -0.729575 -0.672568 2 6 0 1.407938 -1.418195 0.277948 3 6 0 0.773166 -0.772630 1.473774 4 6 0 0.772739 0.770106 1.475137 5 6 0 1.406908 1.418150 0.280332 6 6 0 2.060135 0.731606 -0.671357 7 1 0 2.571041 -1.221673 -1.496631 8 1 0 1.325217 -2.503842 0.249267 9 1 0 -0.267491 -1.150870 1.572550 10 1 0 -0.268097 1.147590 1.574817 11 1 0 1.323337 2.503777 0.253453 12 1 0 2.570075 1.225456 -1.494628 13 6 0 -0.872131 -0.671816 -1.179399 14 8 0 -1.738784 -1.165927 -0.187012 15 6 0 -2.390781 -0.000465 0.395511 16 6 0 -0.872375 0.673139 -1.178670 17 1 0 -3.444171 -0.000498 0.083875 18 1 0 -2.207245 -0.001001 1.476525 19 8 0 -1.739226 1.165864 -0.185772 20 1 0 1.307496 1.131292 2.379768 21 1 0 1.307915 -1.135118 2.377885 22 1 0 -0.384735 -1.449249 -1.725939 23 1 0 -0.385265 1.451338 -1.724375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343041 0.000000 3 C 2.503266 1.499896 0.000000 4 C 2.918987 2.573985 1.542736 0.000000 5 C 2.438885 2.836346 2.573994 1.499897 0.000000 6 C 1.461181 2.438890 2.919006 2.503259 1.343040 7 H 1.087062 2.130860 3.501043 4.004058 3.388431 8 H 2.130427 1.089171 2.191181 3.539311 3.922965 9 H 3.261663 2.134132 1.111661 2.186713 3.327657 10 H 3.741352 3.327795 2.186706 1.111652 2.134137 11 H 3.443220 3.922962 3.539310 2.191184 1.089171 12 H 2.181148 3.388434 4.004078 3.501038 2.130861 13 C 2.976847 2.807072 3.123538 3.439665 3.419472 14 O 3.855143 3.190875 3.036905 3.580323 4.097712 15 C 4.635508 4.056358 3.430663 3.430339 4.055635 16 C 3.290377 3.419830 3.439987 3.123858 2.806930 17 H 5.604212 5.058704 4.507098 4.506857 5.058075 18 H 4.833699 4.063813 3.078680 3.078135 4.062878 19 O 4.274223 4.098419 3.581056 3.037303 3.190464 20 H 3.653337 3.305695 2.175144 1.111206 2.121274 21 H 3.168026 2.121290 1.111203 2.175143 3.305860 22 H 2.758187 2.688904 3.469396 4.063517 3.931549 23 H 3.441708 3.931806 4.064007 3.470148 2.689207 6 7 8 9 10 6 C 0.000000 7 H 2.181147 0.000000 8 H 3.443222 2.498839 0.000000 9 H 3.741213 4.181166 2.473526 0.000000 10 H 3.261749 4.807069 4.198653 2.298461 0.000000 11 H 2.130431 4.300993 5.007622 4.198476 2.473441 12 H 1.087062 2.447130 4.300989 4.806900 4.181241 13 C 3.290270 3.501201 3.197772 2.858025 3.355711 14 O 4.273992 4.504753 3.371715 2.293685 3.258731 15 C 4.635168 5.448966 4.482959 2.686487 2.685997 16 C 2.976642 3.943162 4.118449 3.355906 2.858662 17 H 5.603903 6.338142 5.388984 3.691992 3.691674 18 H 4.833285 5.758621 4.499852 2.257004 2.255930 19 O 3.854804 5.098734 4.800710 3.259595 2.294391 20 H 3.167897 4.707384 4.213496 2.887984 1.769380 21 H 3.653542 4.076132 2.530754 1.769383 2.887818 22 H 3.441752 2.973379 2.817365 3.314032 4.201448 23 H 2.758051 3.992068 4.739670 4.201794 3.315216 11 12 13 14 15 11 H 0.000000 12 H 2.498849 0.000000 13 C 4.117953 3.943069 0.000000 14 O 4.799722 5.098514 1.407148 0.000000 15 C 4.481750 5.448449 2.288526 1.456961 0.000000 16 C 3.197400 3.500764 1.344955 2.261905 2.288524 17 H 5.387883 6.337649 2.943114 2.083254 1.098520 18 H 4.498315 5.758015 3.047368 2.084194 1.096484 19 O 3.370790 4.504079 2.261905 2.331792 1.456962 20 H 2.530846 4.076017 4.546387 4.598413 4.346884 21 H 4.213670 4.707623 4.197799 3.982716 4.347136 22 H 4.739401 3.992299 1.068018 2.069303 3.259409 23 H 2.817580 2.972851 2.245400 3.323489 3.259408 16 17 18 19 20 16 C 0.000000 17 H 2.943118 0.000000 18 H 3.047360 1.862648 0.000000 19 O 1.407144 2.083254 2.084190 0.000000 20 H 4.198121 5.397260 3.801493 3.983178 0.000000 21 H 4.546707 5.397422 3.801976 4.599122 2.266412 22 H 2.245401 3.838549 3.959134 3.323489 5.136114 23 H 1.068019 3.838555 3.959124 2.069300 4.451051 21 22 23 21 H 0.000000 22 H 4.450293 0.000000 23 H 5.136648 2.900588 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846148 0.9804829 0.9325455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3468331224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499278722982E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 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 0.001020740 -0.000053526 0.000221706 2 6 0.005178495 -0.000246759 0.002714566 3 6 0.002145347 -0.000017014 0.000981384 4 6 0.002145184 0.000017006 0.000981847 5 6 0.005179320 0.000245574 0.002715334 6 6 0.001020722 0.000053100 0.000221959 7 1 0.000012955 0.000003766 -0.000029179 8 1 0.000781339 -0.000006974 0.000438308 9 1 0.000158464 0.000038821 -0.000270756 10 1 0.000158396 -0.000038224 -0.000270844 11 1 0.000781534 0.000006788 0.000438348 12 1 0.000012938 -0.000003774 -0.000029178 13 6 -0.004537437 0.000013258 -0.002795661 14 8 -0.003441714 0.000050800 -0.001454793 15 6 -0.001494601 -0.000000231 0.000221080 16 6 -0.004537321 -0.000011758 -0.002795548 17 1 -0.000169967 -0.000000043 0.000197513 18 1 0.000055254 -0.000000045 -0.000019559 19 8 -0.003439161 -0.000050437 -0.001452440 20 1 -0.000144094 0.000008974 0.000221580 21 1 -0.000144013 -0.000009425 0.000221417 22 1 -0.000371185 0.000001224 -0.000228540 23 1 -0.000371197 -0.000001099 -0.000228544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179320 RMS 0.001575251 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213370 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89589 # 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 2.063868 -0.729643 -0.671931 2 6 0 1.422592 -1.418804 0.285636 3 6 0 0.779536 -0.772614 1.476592 4 6 0 0.779108 0.770090 1.477956 5 6 0 1.421565 1.418755 0.288021 6 6 0 2.063318 0.731673 -0.670719 7 1 0 2.571809 -1.221590 -1.497613 8 1 0 1.351204 -2.505425 0.263818 9 1 0 -0.262802 -1.149845 1.563865 10 1 0 -0.263411 1.146585 1.566130 11 1 0 1.349329 2.505355 0.268007 12 1 0 2.570842 1.225373 -1.495609 13 6 0 -0.885012 -0.671765 -1.187212 14 8 0 -1.746458 -1.165847 -0.190294 15 6 0 -2.395172 -0.000466 0.396115 16 6 0 -0.885256 0.673092 -1.186483 17 1 0 -3.450398 -0.000500 0.090765 18 1 0 -2.205176 -0.001003 1.476038 19 8 0 -1.746894 1.165785 -0.189049 20 1 0 1.303698 1.131890 2.388018 21 1 0 1.304118 -1.135732 2.386129 22 1 0 -0.397278 -1.449158 -1.733500 23 1 0 -0.397809 1.451251 -1.731935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342799 0.000000 3 C 2.503498 1.499820 0.000000 4 C 2.919216 2.574288 1.542704 0.000000 5 C 2.439196 2.837560 2.574296 1.499821 0.000000 6 C 1.461317 2.439200 2.919232 2.503492 1.342799 7 H 1.087091 2.130626 3.501387 4.004319 3.388653 8 H 2.130004 1.089182 2.190950 3.539834 3.924886 9 H 3.254035 2.132314 1.111931 2.186117 3.326046 10 H 3.734351 3.326183 2.186111 1.111922 2.132319 11 H 3.443728 3.924883 3.539833 2.190953 1.089183 12 H 2.181183 3.388655 4.004336 3.501384 2.130627 13 C 2.994121 2.837673 3.142728 3.457074 3.444835 14 O 3.865336 3.214556 3.051849 3.592964 4.116469 15 C 4.642785 4.074213 3.441280 3.440958 4.073494 16 C 3.306019 3.445189 3.457393 3.143048 2.837534 17 H 5.614310 5.078936 4.517634 4.517392 5.078308 18 H 4.834193 4.072827 3.082838 3.082295 4.071898 19 O 4.283425 4.117167 3.593688 3.052240 3.214144 20 H 3.661482 3.307595 2.175449 1.110993 2.122774 21 H 3.177083 2.122790 1.110990 2.175447 3.307757 22 H 2.775224 2.718411 3.485297 4.077057 3.952172 23 H 3.455396 3.952426 4.077544 3.486046 2.718713 6 7 8 9 10 6 C 0.000000 7 H 2.181182 0.000000 8 H 3.443730 2.498149 0.000000 9 H 3.734208 4.172866 2.476436 0.000000 10 H 3.254122 4.799296 4.200021 2.296432 0.000000 11 H 2.130008 4.301394 5.010783 4.199846 2.476350 12 H 1.087090 2.446964 4.301391 4.799124 4.172943 13 C 3.305912 3.514010 3.235500 2.860792 3.357630 14 O 4.283197 4.512163 3.405319 2.297512 3.260643 15 C 4.642445 5.454195 4.508620 2.689184 2.688692 16 C 2.993916 3.954481 4.148265 3.357821 2.861427 17 H 5.613999 6.346729 5.418485 3.694832 3.694508 18 H 4.833779 5.757779 4.515468 2.258400 2.257327 19 O 3.864993 5.105202 4.825048 3.261499 2.298204 20 H 3.176959 4.716471 4.212427 2.887813 1.769617 21 H 3.661681 4.086301 2.526357 1.769620 2.887649 22 H 3.455439 2.987124 2.856952 3.313652 4.200400 23 H 2.775089 4.002202 4.764176 4.200742 3.314834 11 12 13 14 15 11 H 0.000000 12 H 2.498158 0.000000 13 C 4.147775 3.954387 0.000000 14 O 4.824071 5.104984 1.407143 0.000000 15 C 4.507421 5.453678 2.288700 1.456990 0.000000 16 C 3.235135 3.513572 1.344858 2.261804 2.288699 17 H 5.417389 6.346233 2.943641 2.083372 1.098517 18 H 4.513943 5.757173 3.047238 2.084214 1.096509 19 O 3.404401 4.511485 2.261804 2.331632 1.456990 20 H 2.526447 4.086191 4.563539 4.607682 4.351039 21 H 4.212600 4.716704 4.216197 3.993103 4.351290 22 H 4.763910 4.002430 1.068014 2.069308 3.259685 23 H 2.857166 2.986597 2.245282 3.323359 3.259684 16 17 18 19 20 16 C 0.000000 17 H 2.943644 0.000000 18 H 3.047230 1.862676 0.000000 19 O 1.407139 2.083372 2.084210 0.000000 20 H 4.216523 5.400102 3.798335 3.993561 0.000000 21 H 4.563853 5.400265 3.798818 4.608383 2.267623 22 H 2.245283 3.840324 3.958129 3.323359 5.151896 23 H 1.068014 3.840327 3.958120 2.069304 4.468907 21 22 23 21 H 0.000000 22 H 4.468145 0.000000 23 H 5.152426 2.900409 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803746 0.9724730 0.9262754 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8303568082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508977831229E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 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 0.001043232 -0.000044426 0.000264259 2 6 0.004558026 -0.000169635 0.002341396 3 6 0.002056700 -0.000015505 0.000910708 4 6 0.002056754 0.000015519 0.000911143 5 6 0.004558793 0.000168642 0.002341945 6 6 0.001043275 0.000044022 0.000264472 7 1 0.000024835 0.000002814 -0.000018095 8 1 0.000674956 0.000005074 0.000372869 9 1 0.000159378 0.000034307 -0.000219288 10 1 0.000159344 -0.000033780 -0.000219333 11 1 0.000675134 -0.000005233 0.000372882 12 1 0.000024829 -0.000002829 -0.000018091 13 6 -0.004006530 0.000009502 -0.002372072 14 8 -0.003321918 0.000032433 -0.001438283 15 6 -0.001412585 -0.000000234 0.000177424 16 6 -0.004006307 -0.000008257 -0.002371840 17 1 -0.000158536 -0.000000050 0.000189119 18 1 0.000056550 -0.000000036 -0.000024972 19 8 -0.003319733 -0.000032060 -0.001436253 20 1 -0.000098370 0.000007989 0.000186750 21 1 -0.000098348 -0.000008369 0.000186617 22 1 -0.000334746 0.000001254 -0.000200689 23 1 -0.000334733 -0.000001143 -0.000200668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558793 RMS 0.001416230 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267627 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15358 # 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 2.067511 -0.729698 -0.671075 2 6 0 1.437023 -1.419267 0.293050 3 6 0 0.786363 -0.772599 1.479516 4 6 0 0.785935 0.770076 1.480882 5 6 0 1.435998 1.419215 0.295437 6 6 0 2.066961 0.731727 -0.669863 7 1 0 2.573135 -1.221524 -1.498281 8 1 0 1.376276 -2.506650 0.277636 9 1 0 -0.257447 -1.148834 1.556049 10 1 0 -0.258057 1.145593 1.558314 11 1 0 1.374407 2.506574 0.281828 12 1 0 2.572169 1.225307 -1.496278 13 6 0 -0.897766 -0.671723 -1.194634 14 8 0 -1.754733 -1.165798 -0.193902 15 6 0 -2.399828 -0.000467 0.396652 16 6 0 -0.898009 0.673054 -1.193904 17 1 0 -3.456985 -0.000502 0.098098 18 1 0 -2.202854 -0.001004 1.475359 19 8 0 -1.755165 1.165736 -0.192652 20 1 0 1.301073 1.132477 2.395843 21 1 0 1.301493 -1.136335 2.393949 22 1 0 -0.409915 -1.449061 -1.740896 23 1 0 -0.410445 1.451159 -1.739330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342594 0.000000 3 C 2.503642 1.499746 0.000000 4 C 2.919362 2.574506 1.542675 0.000000 5 C 2.439422 2.838484 2.574513 1.499748 0.000000 6 C 1.461425 2.439426 2.919377 2.503638 1.342594 7 H 1.087115 2.130428 3.501624 4.004494 3.388807 8 H 2.129651 1.089187 2.190764 3.540231 3.926360 9 H 3.246719 2.130617 1.112182 2.185523 3.324421 10 H 3.727621 3.324560 2.185517 1.112173 2.130622 11 H 3.444107 3.926357 3.540231 2.190767 1.089187 12 H 2.181212 3.388809 4.004508 3.501621 2.130429 13 C 3.011700 2.867623 3.161889 3.474481 3.469696 14 O 3.876523 3.238623 3.067915 3.606592 4.135518 15 C 4.650691 4.092084 3.452621 3.452300 4.091369 16 C 3.321952 3.470045 3.474794 3.162208 2.867487 17 H 5.625247 5.099236 4.528846 4.528603 5.098610 18 H 4.834686 4.081425 3.087198 3.086658 4.080501 19 O 4.293531 4.136207 3.607305 3.068298 3.238210 20 H 3.668939 3.309323 2.175752 1.110791 2.124177 21 H 3.185358 2.124192 1.110788 2.175751 3.309483 22 H 2.792784 2.747545 3.501390 4.090780 3.972538 23 H 3.469520 3.972790 4.091262 3.502137 2.747845 6 7 8 9 10 6 C 0.000000 7 H 2.181211 0.000000 8 H 3.444108 2.497579 0.000000 9 H 3.727475 4.164903 2.479326 0.000000 10 H 3.246809 4.791834 4.201198 2.294428 0.000000 11 H 2.129655 4.301681 5.013226 4.201024 2.479239 12 H 1.087115 2.446833 4.301678 4.791657 4.164981 13 C 3.321846 3.527270 3.271972 2.864245 3.360147 14 O 4.293307 4.520504 3.438525 2.303146 3.263867 15 C 4.650351 5.460047 4.533661 2.693091 2.692599 16 C 3.011496 3.966221 4.177118 3.360333 2.864879 17 H 5.624936 6.356231 5.447332 3.698828 3.698500 18 H 4.834273 5.756934 4.530229 2.260228 2.259160 19 O 3.876176 5.112520 4.849073 3.264713 2.303827 20 H 3.185237 4.724793 4.211378 2.887667 1.769891 21 H 3.669133 4.095581 2.522328 1.769895 2.887504 22 H 3.469563 3.001537 2.895418 3.314095 4.200009 23 H 2.792648 4.012866 4.787983 4.200345 3.315275 11 12 13 14 15 11 H 0.000000 12 H 2.497587 0.000000 13 C 4.176635 3.966126 0.000000 14 O 4.848108 5.112304 1.407113 0.000000 15 C 4.532470 5.459529 2.288879 1.457016 0.000000 16 C 3.271613 3.526832 1.344777 2.261715 2.288877 17 H 5.446240 6.355733 2.944706 2.083468 1.098506 18 H 4.528716 5.756328 3.046635 2.084224 1.096544 19 O 3.437615 4.519824 2.261716 2.331534 1.457017 20 H 2.522416 4.095474 4.580563 4.618095 4.356259 21 H 4.211551 4.725022 4.234446 4.004792 4.356508 22 H 4.787721 4.013093 1.068014 2.069291 3.259952 23 H 2.895631 3.001011 2.245174 3.323240 3.259951 16 17 18 19 20 16 C 0.000000 17 H 2.944708 0.000000 18 H 3.046628 1.862711 0.000000 19 O 1.407110 2.083468 2.084220 0.000000 20 H 4.234775 5.403924 3.795995 4.005247 0.000000 21 H 4.580871 5.404087 3.796476 4.618787 2.268813 22 H 2.245175 3.842506 3.956741 3.323240 5.167633 23 H 1.068015 3.842508 3.956733 2.069287 4.486704 21 22 23 21 H 0.000000 22 H 4.485940 0.000000 23 H 5.168157 2.900221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764319 0.9643272 0.9198106 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3075091579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517621550462E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 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 0.001066249 -0.000036653 0.000300353 2 6 0.003990223 -0.000113861 0.002002021 3 6 0.001956874 -0.000014027 0.000837259 4 6 0.001957127 0.000014070 0.000837685 5 6 0.003990944 0.000113044 0.002002410 6 6 0.001066319 0.000036271 0.000300519 7 1 0.000036218 0.000002186 -0.000008350 8 1 0.000577171 0.000012341 0.000313105 9 1 0.000156917 0.000030018 -0.000173553 10 1 0.000156913 -0.000029553 -0.000173557 11 1 0.000577330 -0.000012474 0.000313099 12 1 0.000036217 -0.000002206 -0.000008349 13 6 -0.003531333 0.000006780 -0.002003344 14 8 -0.003181978 0.000018341 -0.001395256 15 6 -0.001335402 -0.000000238 0.000138275 16 6 -0.003531037 -0.000005757 -0.002003035 17 1 -0.000146817 -0.000000054 0.000178602 18 1 0.000054802 -0.000000029 -0.000029645 19 8 -0.003180134 -0.000017977 -0.001393520 20 1 -0.000058811 0.000007003 0.000156573 21 1 -0.000058844 -0.000007323 0.000156462 22 1 -0.000299489 0.000001183 -0.000173896 23 1 -0.000299458 -0.000001087 -0.000173858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990944 RMS 0.001271978 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234478 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41126 # 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 2.071681 -0.729741 -0.669980 2 6 0 1.451178 -1.419612 0.300147 3 6 0 0.793631 -0.772587 1.482526 4 6 0 0.793205 0.770064 1.483893 5 6 0 1.450156 1.419557 0.302536 6 6 0 2.071132 0.731769 -0.668767 7 1 0 2.575121 -1.221470 -1.498604 8 1 0 1.400261 -2.507565 0.290605 9 1 0 -0.251456 -1.147840 1.549171 10 1 0 -0.252065 1.144618 1.551437 11 1 0 1.398397 2.507485 0.294799 12 1 0 2.574154 1.225252 -1.496601 13 6 0 -0.910389 -0.671688 -1.201661 14 8 0 -1.763603 -1.165776 -0.197804 15 6 0 -2.404773 -0.000468 0.397112 16 6 0 -0.910630 0.673023 -1.200929 17 1 0 -3.463929 -0.000505 0.105802 18 1 0 -2.200375 -0.001006 1.474480 19 8 0 -1.764029 1.165716 -0.196550 20 1 0 1.299684 1.133043 2.403221 21 1 0 1.300101 -1.136915 2.401322 22 1 0 -0.422570 -1.448964 -1.748047 23 1 0 -0.423098 1.451066 -1.746479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.503703 1.499676 0.000000 4 C 2.919432 2.574658 1.542652 0.000000 5 C 2.439582 2.839170 2.574665 1.499678 0.000000 6 C 1.461511 2.439586 2.919445 2.503699 1.342420 7 H 1.087137 2.130261 3.501762 4.004587 3.388904 8 H 2.129363 1.089186 2.190622 3.540523 3.927457 9 H 3.239815 2.129057 1.112413 2.184933 3.322817 10 H 3.721252 3.322957 2.184927 1.112404 2.129062 11 H 3.444378 3.927456 3.540524 2.190624 1.089186 12 H 2.181234 3.388906 4.004600 3.501760 2.130262 13 C 3.029653 2.896863 3.180994 3.491859 3.494007 14 O 3.888763 3.263005 3.085053 3.621167 4.154821 15 C 4.659309 4.109956 3.464691 3.464373 4.109245 16 C 3.338238 3.494352 3.492167 3.181312 2.896728 17 H 5.637074 5.119562 4.540738 4.540496 5.118937 18 H 4.835310 4.089663 3.091840 3.091304 4.088745 19 O 4.304598 4.155501 3.621870 3.085430 3.262593 20 H 3.675665 3.310879 2.176050 1.110603 2.125468 21 H 3.192808 2.125483 1.110600 2.176048 3.311037 22 H 2.810835 2.776129 3.517560 4.104586 3.992544 23 H 3.484063 3.992792 4.105062 3.518304 2.776425 6 7 8 9 10 6 C 0.000000 7 H 2.181232 0.000000 8 H 3.444379 2.497120 0.000000 9 H 3.721101 4.157389 2.482138 0.000000 10 H 3.239907 4.784778 4.202181 2.292459 0.000000 11 H 2.129366 4.301869 5.015052 4.202007 2.482050 12 H 1.087136 2.446723 4.301867 4.784596 4.157469 13 C 3.338133 3.541075 3.307023 2.868447 3.363318 14 O 4.304378 4.529868 3.471163 2.310591 3.268411 15 C 4.658969 5.466619 4.557978 2.698236 2.697747 16 C 3.029448 3.978463 4.204882 3.363495 2.869082 17 H 5.636762 6.366710 5.475386 3.704008 3.703679 18 H 4.834898 5.756224 4.544115 2.262542 2.261479 19 O 3.888413 5.120764 4.872683 3.269244 2.311263 20 H 3.192690 4.732305 4.210379 2.887536 1.770196 21 H 3.675856 4.103931 2.518698 1.770200 2.887372 22 H 3.484105 3.016641 2.932481 3.315358 4.200278 23 H 2.810700 4.024078 4.810936 4.200605 3.316536 11 12 13 14 15 11 H 0.000000 12 H 2.497126 0.000000 13 C 4.204405 3.978368 0.000000 14 O 4.871729 5.120549 1.407062 0.000000 15 C 4.556797 5.466100 2.289060 1.457041 0.000000 16 C 3.306669 3.540636 1.344711 2.261637 2.289058 17 H 5.474299 6.366210 2.946271 2.083542 1.098487 18 H 4.542613 5.755620 3.045588 2.084225 1.096586 19 O 3.470260 4.529184 2.261638 2.331493 1.457042 20 H 2.518786 4.103826 4.597461 4.629647 4.362605 21 H 4.210552 4.732531 4.252550 4.017781 4.362850 22 H 4.810679 4.024303 1.068018 2.069255 3.260211 23 H 2.932691 3.016115 2.245076 3.323133 3.260210 16 17 18 19 20 16 C 0.000000 17 H 2.946272 0.000000 18 H 3.045582 1.862753 0.000000 19 O 1.407059 2.083542 2.084221 0.000000 20 H 4.252882 5.408796 3.794607 4.018235 0.000000 21 H 4.597762 5.408957 3.795084 4.630328 2.269959 22 H 2.245077 3.845082 3.954978 3.323133 5.183237 23 H 1.068019 3.845082 3.954972 2.069252 4.504345 21 22 23 21 H 0.000000 22 H 4.503579 0.000000 23 H 5.183754 2.900031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727933 0.9560566 0.9131523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7784583891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525313291905E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 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 0.001087306 -0.000029728 0.000328326 2 6 0.003474521 -0.000074520 0.001696315 3 6 0.001846428 -0.000012417 0.000761740 4 6 0.001846858 0.000012493 0.000762173 5 6 0.003475196 0.000073858 0.001696584 6 6 0.001087387 0.000029371 0.000328443 7 1 0.000046948 0.000001751 0.000000068 8 1 0.000488581 0.000015778 0.000259414 9 1 0.000151578 0.000025924 -0.000133724 10 1 0.000151598 -0.000025515 -0.000133694 11 1 0.000488721 -0.000015885 0.000259397 12 1 0.000046947 -0.000001772 0.000000065 13 6 -0.003107341 0.000004784 -0.001683307 14 8 -0.003024040 0.000008217 -0.001329707 15 6 -0.001263062 -0.000000234 0.000102842 16 6 -0.003107023 -0.000003957 -0.001682977 17 1 -0.000135072 -0.000000058 0.000166125 18 1 0.000050325 -0.000000022 -0.000033496 19 8 -0.003022497 -0.000007880 -0.001328220 20 1 -0.000025579 0.000006057 0.000130613 21 1 -0.000025659 -0.000006325 0.000130519 22 1 -0.000266084 0.000001055 -0.000148776 23 1 -0.000266038 -0.000000974 -0.000148725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475196 RMS 0.001141094 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113432 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66895 # 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 2.076443 -0.729775 -0.668630 2 6 0 1.465011 -1.419863 0.306884 3 6 0 0.801313 -0.772578 1.485594 4 6 0 0.800889 0.770055 1.486963 5 6 0 1.463992 1.419805 0.309273 6 6 0 2.075894 0.731802 -0.667418 7 1 0 2.577869 -1.221422 -1.498548 8 1 0 1.423007 -2.508223 0.302628 9 1 0 -0.244873 -1.146870 1.543274 10 1 0 -0.245481 1.143667 1.545544 11 1 0 1.421149 2.508139 0.306824 12 1 0 2.576902 1.225204 -1.496545 13 6 0 -0.922879 -0.671659 -1.208285 14 8 0 -1.773044 -1.165779 -0.201957 15 6 0 -2.410036 -0.000469 0.397482 16 6 0 -0.923119 0.672997 -1.207552 17 1 0 -3.471227 -0.000508 0.113775 18 1 0 -2.197862 -0.001007 1.473394 19 8 0 -1.773467 1.165720 -0.200698 20 1 0 1.299555 1.133577 2.410132 21 1 0 1.299967 -1.137463 2.408228 22 1 0 -0.435176 -1.448870 -1.754881 23 1 0 -0.435701 1.450975 -1.753310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342273 0.000000 3 C 2.503692 1.499610 0.000000 4 C 2.919437 2.574760 1.542634 0.000000 5 C 2.439690 2.839669 2.574766 1.499612 0.000000 6 C 1.461578 2.439693 2.919448 2.503689 1.342273 7 H 1.087156 2.130121 3.501817 4.004612 3.388956 8 H 2.129131 1.089179 2.190520 3.540733 3.928248 9 H 3.233419 2.127649 1.112621 2.184352 3.321265 10 H 3.715331 3.321407 2.184346 1.112613 2.127655 11 H 3.444562 3.928246 3.540734 2.190522 1.089180 12 H 2.181249 3.388958 4.004623 3.501815 2.130122 13 C 3.048038 2.925332 3.200001 3.509170 3.517721 14 O 3.902107 3.287626 3.103184 3.636625 4.174327 15 C 4.668723 4.127818 3.477485 3.477171 4.127112 16 C 3.354934 3.518060 3.509471 3.200318 2.925198 17 H 5.649834 5.139874 4.553303 4.553063 5.139250 18 H 4.836223 4.097626 3.096856 3.096325 4.096714 19 O 4.316673 4.174999 3.637316 3.103555 3.287213 20 H 3.681632 3.312262 2.176337 1.110431 2.126634 21 H 3.199403 2.126649 1.110428 2.176335 3.312421 22 H 2.829358 2.804002 3.533688 4.118378 4.012090 23 H 3.499010 4.012333 4.118846 3.534428 2.804293 6 7 8 9 10 6 C 0.000000 7 H 2.181248 0.000000 8 H 3.444563 2.496758 0.000000 9 H 3.715175 4.150436 2.484816 0.000000 10 H 3.233514 4.778227 4.202975 2.290538 0.000000 11 H 2.129134 4.301976 5.016364 4.202800 2.484727 12 H 1.087156 2.446627 4.301974 4.778039 4.150518 13 C 3.354830 3.555521 3.340510 2.873429 3.367172 14 O 4.316456 4.540341 3.503071 2.319805 3.274256 15 C 4.668383 5.474016 4.581490 2.704627 2.704143 16 C 3.047833 3.991293 4.231444 3.367340 2.874067 17 H 5.649521 6.378227 5.502529 3.710387 3.710058 18 H 4.835812 5.755820 4.557140 2.265403 2.264349 19 O 3.901755 5.130008 4.895778 3.275074 2.320471 20 H 3.199287 4.738976 4.209456 2.887411 1.770523 21 H 3.681821 4.111324 2.515487 1.770527 2.887246 22 H 3.499054 3.032470 2.967898 3.317415 4.201194 23 H 2.829220 4.035866 4.832901 4.201510 3.318593 11 12 13 14 15 11 H 0.000000 12 H 2.496763 0.000000 13 C 4.230973 3.991197 0.000000 14 O 4.894834 5.129795 1.406994 0.000000 15 C 4.580317 5.473497 2.289240 1.457064 0.000000 16 C 3.340160 3.555081 1.344657 2.261569 2.289238 17 H 5.501446 6.377724 2.948281 2.083595 1.098460 18 H 4.555649 5.755216 3.044135 2.084219 1.096634 19 O 3.502176 4.539655 2.261569 2.331500 1.457064 20 H 2.515574 4.111221 4.614220 4.642296 4.370113 21 H 4.209631 4.739199 4.270501 4.032030 4.370352 22 H 4.832647 4.036090 1.068025 2.069204 3.260460 23 H 2.968104 3.031944 2.244988 3.323039 3.260459 16 17 18 19 20 16 C 0.000000 17 H 2.948282 0.000000 18 H 3.044129 1.862799 0.000000 19 O 1.406990 2.083595 2.084214 0.000000 20 H 4.270837 5.414772 3.794297 4.032484 0.000000 21 H 4.614514 5.414930 3.794767 4.642967 2.271041 22 H 2.244989 3.848017 3.952863 3.323039 5.198620 23 H 1.068025 3.848015 3.952858 2.069201 4.521737 21 22 23 21 H 0.000000 22 H 4.520970 0.000000 23 H 5.199130 2.899845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694674 0.9476763 0.9063058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2436600724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000384 0.000000 0.000224 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532149258390E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.83D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 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 0.001103784 -0.000023424 0.000347318 2 6 0.003010337 -0.000047583 0.001423890 3 6 0.001726610 -0.000010669 0.000684840 4 6 0.001727185 0.000010775 0.000685281 5 6 0.003010958 0.000047063 0.001424069 6 6 0.001103866 0.000023096 0.000347395 7 1 0.000056771 0.000001423 0.000007153 8 1 0.000409541 0.000016348 0.000211987 9 1 0.000143924 0.000022029 -0.000099894 10 1 0.000143963 -0.000021671 -0.000099826 11 1 0.000409665 -0.000016434 0.000211964 12 1 0.000056771 -0.000001448 0.000007148 13 6 -0.002729988 0.000003307 -0.001406199 14 8 -0.002851002 0.000001524 -0.001245967 15 6 -0.001195544 -0.000000229 0.000070511 16 6 -0.002729661 -0.000002651 -0.001405860 17 1 -0.000123595 -0.000000059 0.000151941 18 1 0.000043516 -0.000000017 -0.000036422 19 8 -0.002849730 -0.000001224 -0.001244709 20 1 0.000001320 0.000005170 0.000108397 21 1 0.000001196 -0.000005394 0.000108319 22 1 -0.000234970 0.000000897 -0.000125697 23 1 -0.000234916 -0.000000830 -0.000125639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010958 RMS 0.001022325 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916888 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92662 # 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 2.081856 -0.729802 -0.667020 2 6 0 1.478482 -1.420040 0.313221 3 6 0 0.809364 -0.772572 1.488685 4 6 0 0.808943 0.770050 1.490056 5 6 0 1.477466 1.419980 0.315611 6 6 0 2.081308 0.731827 -0.665807 7 1 0 2.581481 -1.221380 -1.498088 8 1 0 1.444401 -2.508676 0.313630 9 1 0 -0.237760 -1.145933 1.538369 10 1 0 -0.238365 1.142748 1.540644 11 1 0 1.442548 2.508587 0.317826 12 1 0 2.580515 1.225160 -1.496085 13 6 0 -0.935232 -0.671636 -1.214496 14 8 0 -1.783026 -1.165802 -0.206308 15 6 0 -2.415648 -0.000470 0.397747 16 6 0 -0.935471 0.672976 -1.213762 17 1 0 -3.478871 -0.000511 0.121890 18 1 0 -2.195464 -0.001008 1.472103 19 8 0 -1.783444 1.165743 -0.205045 20 1 0 1.300677 1.134071 2.416557 21 1 0 1.301081 -1.137970 2.414649 22 1 0 -0.447676 -1.448779 -1.761335 23 1 0 -0.448199 1.450888 -1.759761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.503623 1.499549 0.000000 4 C 2.919390 2.574824 1.542622 0.000000 5 C 2.439757 2.840021 2.574829 1.499551 0.000000 6 C 1.461630 2.439760 2.919399 2.503621 1.342148 7 H 1.087174 2.130003 3.501805 4.004583 3.388973 8 H 2.128947 1.089169 2.190453 3.540879 3.928795 9 H 3.227619 2.126407 1.112806 2.183784 3.319796 10 H 3.709939 3.319941 2.183778 1.112797 2.126414 11 H 3.444677 3.928794 3.540881 2.190454 1.089169 12 H 2.181258 3.388975 4.004592 3.501804 2.130004 13 C 3.066909 2.952972 3.218849 3.526359 3.540790 14 O 3.916588 3.312398 3.122197 3.652873 4.193981 15 C 4.679017 4.145669 3.490987 3.490677 4.144968 16 C 3.372087 3.541124 3.526652 3.219166 2.952839 17 H 5.663562 5.160138 4.566527 4.566289 5.159515 18 H 4.837608 4.105428 3.102351 3.101825 4.104521 19 O 4.329787 4.194644 3.653552 3.122565 3.311986 20 H 3.686829 3.313475 2.176608 1.110278 2.127668 21 H 3.205136 2.127682 1.110275 2.176605 3.313635 22 H 2.848330 2.831024 3.549653 4.132050 4.031086 23 H 3.514352 4.031325 4.132510 3.550388 2.831309 6 7 8 9 10 6 C 0.000000 7 H 2.181257 0.000000 8 H 3.444678 2.496478 0.000000 9 H 3.709777 4.144138 2.487312 0.000000 10 H 3.227718 4.772266 4.203589 2.288682 0.000000 11 H 2.128949 4.302019 5.017265 4.203412 2.487221 12 H 1.087174 2.446541 4.302017 4.772071 4.144224 13 C 3.371984 3.570702 3.372319 2.879182 3.371707 14 O 4.329574 4.552001 3.534109 2.330694 3.281344 15 C 4.678677 5.482346 4.604145 2.712249 2.711775 16 C 3.066703 4.004794 4.256715 3.371861 2.879825 17 H 5.663248 6.390831 5.528676 3.717957 3.717632 18 H 4.837198 5.755914 4.569362 2.268887 2.267844 19 O 3.916234 5.140320 4.918268 3.282145 2.331357 20 H 3.205020 4.744792 4.208629 2.887286 1.770861 21 H 3.687018 4.117753 2.512699 1.770865 2.887118 22 H 3.514397 3.049066 3.001469 3.320214 4.202724 23 H 2.848190 4.048265 4.853764 4.203025 3.321393 11 12 13 14 15 11 H 0.000000 12 H 2.496483 0.000000 13 C 4.256250 4.004697 0.000000 14 O 4.917335 5.140108 1.406911 0.000000 15 C 4.602981 5.481826 2.289416 1.457084 0.000000 16 C 3.371973 3.570261 1.344612 2.261508 2.289414 17 H 5.527597 6.390326 2.950667 2.083629 1.098427 18 H 4.567883 5.755311 3.042325 2.084205 1.096686 19 O 3.533220 4.551313 2.261508 2.331546 1.457084 20 H 2.512786 4.117651 4.630811 4.655970 4.378795 21 H 4.208807 4.745016 4.288269 4.047457 4.379026 22 H 4.853515 4.048487 1.068033 2.069141 3.260698 23 H 3.001670 3.048538 2.244910 3.322957 3.260696 16 17 18 19 20 16 C 0.000000 17 H 2.950667 0.000000 18 H 3.042319 1.862850 0.000000 19 O 1.406908 2.083629 2.084201 0.000000 20 H 4.288610 5.421886 3.795181 4.047913 0.000000 21 H 4.631096 5.422038 3.795643 4.656628 2.272042 22 H 2.244911 3.851254 3.950433 3.322957 5.213697 23 H 1.068033 3.851252 3.950428 2.069138 4.538785 21 22 23 21 H 0.000000 22 H 4.538017 0.000000 23 H 5.214198 2.899667 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664646 0.9392047 0.8992813 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7038799084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538218327297E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 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 0.001113219 -0.000017715 0.000357170 2 6 0.002596808 -0.000029821 0.001184014 3 6 0.001599260 -0.000008845 0.000607241 4 6 0.001599966 0.000008985 0.000607703 5 6 0.002597377 0.000029422 0.001184123 6 6 0.001113288 0.000017419 0.000357207 7 1 0.000065429 0.000001151 0.000012929 8 1 0.000340188 0.000014984 0.000170850 9 1 0.000134545 0.000018389 -0.000072012 10 1 0.000134600 -0.000018073 -0.000071915 11 1 0.000340293 -0.000015050 0.000170824 12 1 0.000065421 -0.000001176 0.000012916 13 6 -0.002394779 0.000002201 -0.001166717 14 8 -0.002666386 -0.000002392 -0.001148560 15 6 -0.001132769 -0.000000222 0.000040833 16 6 -0.002394467 -0.000001694 -0.001166386 17 1 -0.000112693 -0.000000058 0.000136385 18 1 0.000034845 -0.000000013 -0.000038314 19 8 -0.002665346 0.000002648 -0.001147502 20 1 0.000022040 0.000004340 0.000089457 21 1 0.000021881 -0.000004531 0.000089387 22 1 -0.000206387 0.000000728 -0.000104846 23 1 -0.000206331 -0.000000675 -0.000104787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666386 RMS 0.000914576 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670782 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18430 # 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 2.087970 -0.729823 -0.665150 2 6 0 1.491562 -1.420163 0.319129 3 6 0 0.817728 -0.772569 1.491755 4 6 0 0.817312 0.770047 1.493128 5 6 0 1.490548 1.420101 0.321519 6 6 0 2.087422 0.731846 -0.663938 7 1 0 2.586050 -1.221341 -1.497202 8 1 0 1.464370 -2.508971 0.323564 9 1 0 -0.230192 -1.145037 1.534421 10 1 0 -0.230791 1.141871 1.536703 11 1 0 1.462523 2.508880 0.327761 12 1 0 2.585083 1.225120 -1.495200 13 6 0 -0.947440 -0.671617 -1.220282 14 8 0 -1.793504 -1.165839 -0.210798 15 6 0 -2.421644 -0.000471 0.397890 16 6 0 -0.947677 0.672960 -1.219546 17 1 0 -3.486860 -0.000515 0.129991 18 1 0 -2.193357 -0.001009 1.470608 19 8 0 -1.793918 1.165781 -0.209530 20 1 0 1.302992 1.134517 2.422483 21 1 0 1.303385 -1.138429 2.420571 22 1 0 -0.460020 -1.448695 -1.767353 23 1 0 -0.460539 1.450806 -1.765776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.503513 1.499494 0.000000 4 C 2.919306 2.574861 1.542617 0.000000 5 C 2.439795 2.840266 2.574867 1.499495 0.000000 6 C 1.461670 2.439798 2.919314 2.503512 1.342042 7 H 1.087191 2.129904 3.501745 4.004515 3.388966 8 H 2.128803 1.089157 2.190413 3.540979 3.929160 9 H 3.222482 2.125339 1.112964 2.183235 3.318435 10 H 3.705138 3.318585 2.183229 1.112956 2.125345 11 H 3.444742 3.929160 3.540981 2.190415 1.089157 12 H 2.181262 3.388968 4.004523 3.501744 2.129904 13 C 3.086304 2.979738 3.237461 3.543351 3.563176 14 O 3.932224 3.337238 3.141955 3.669793 4.213721 15 C 4.690269 4.163522 3.505169 3.504865 4.162825 16 C 3.389735 3.563505 3.543636 3.237779 2.979605 17 H 5.678280 5.180334 4.580387 4.580153 5.179713 18 H 4.839668 4.113214 3.108437 3.107919 4.112313 19 O 4.343956 4.214376 3.670459 3.142320 3.336827 20 H 3.691264 3.314521 2.176858 1.110145 2.128564 21 H 3.210017 2.128578 1.110142 2.176855 3.314683 22 H 2.867731 2.857078 3.565329 4.145496 4.049456 23 H 3.530073 4.049690 4.145946 3.566061 2.857357 6 7 8 9 10 6 C 0.000000 7 H 2.181261 0.000000 8 H 3.444743 2.496266 0.000000 9 H 3.704970 4.138572 2.489585 0.000000 10 H 3.222584 4.766964 4.204037 2.286909 0.000000 11 H 2.128805 4.302017 5.017853 4.203857 2.489491 12 H 1.087190 2.446462 4.302016 4.766762 4.138661 13 C 3.389633 3.586702 3.402376 2.885647 3.376876 14 O 4.343746 4.564911 3.564168 2.343110 3.289583 15 C 4.689930 5.491712 4.625928 2.721065 2.720603 16 C 3.086096 4.019042 4.280636 3.377014 2.886297 17 H 5.677966 6.404562 5.553783 3.726693 3.726375 18 H 4.839259 5.756721 4.580890 2.273079 2.272049 19 O 3.931868 5.151754 4.940085 3.290363 2.343773 20 H 3.209901 4.749761 4.207910 2.887156 1.771200 21 H 3.691455 4.123233 2.510328 1.771204 2.886985 22 H 3.530120 3.066467 3.033052 3.323664 4.204803 23 H 2.867587 4.061307 4.873444 4.205087 3.324845 11 12 13 14 15 11 H 0.000000 12 H 2.496270 0.000000 13 C 4.280177 4.018944 0.000000 14 O 4.939161 5.151543 1.406818 0.000000 15 C 4.624771 5.491191 2.289584 1.457101 0.000000 16 C 3.402032 3.586260 1.344577 2.261454 2.289582 17 H 5.552708 6.404055 2.953349 2.083644 1.098387 18 H 4.579421 5.756118 3.040216 2.084187 1.096740 19 O 3.563285 4.564221 2.261454 2.331621 1.457101 20 H 2.510415 4.123131 4.647181 4.670555 4.388631 21 H 4.208092 4.749987 4.305803 4.063936 4.388853 22 H 4.873199 4.061528 1.068043 2.069070 3.260920 23 H 3.033246 3.065935 2.244842 3.322888 3.260918 16 17 18 19 20 16 C 0.000000 17 H 2.953349 0.000000 18 H 3.040210 1.862902 0.000000 19 O 1.406815 2.083644 2.084183 0.000000 20 H 4.306149 5.430147 3.797359 4.064397 0.000000 21 H 4.647457 5.430290 3.797809 4.671199 2.272946 22 H 2.244843 3.854725 3.947739 3.322887 5.228376 23 H 1.068043 3.854722 3.947734 2.069067 4.555392 21 22 23 21 H 0.000000 22 H 4.554621 0.000000 23 H 5.228869 2.899501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637974 0.9306639 0.8920930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1601909203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000433 0.000000 0.000233 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543602031599E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.43D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 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 0.001113596 -0.000012661 0.000358379 2 6 0.002232665 -0.000018621 0.000975459 3 6 0.001466668 -0.000007070 0.000529777 4 6 0.001467480 0.000007237 0.000530257 5 6 0.002233179 0.000018325 0.000975517 6 6 0.001113636 0.000012400 0.000358370 7 1 0.000072658 0.000000914 0.000017432 8 1 0.000280409 0.000012528 0.000135829 9 1 0.000124025 0.000015056 -0.000049908 10 1 0.000124094 -0.000014778 -0.000049783 11 1 0.000280493 -0.000012576 0.000135801 12 1 0.000072642 -0.000000940 0.000017414 13 6 -0.002097422 0.000001366 -0.000960081 14 8 -0.002474115 -0.000004226 -0.001042013 15 6 -0.001074585 -0.000000213 0.000013548 16 6 -0.002097140 -0.000000987 -0.000959777 17 1 -0.000102658 -0.000000055 0.000119858 18 1 0.000024829 -0.000000010 -0.000039085 19 8 -0.002473279 0.000004431 -0.001041136 20 1 0.000036904 0.000003573 0.000073336 21 1 0.000036713 -0.000003735 0.000073274 22 1 -0.000180423 0.000000565 -0.000086264 23 1 -0.000180368 -0.000000523 -0.000086204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474115 RMS 0.000816898 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411788 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44198 # 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 2.094820 -0.729838 -0.663031 2 6 0 1.504239 -1.420248 0.324585 3 6 0 0.826336 -0.772567 1.494752 4 6 0 0.825925 0.770047 1.496129 5 6 0 1.503229 1.420184 0.326976 6 6 0 2.094272 0.731860 -0.661819 7 1 0 2.591652 -1.221306 -1.495880 8 1 0 1.482899 -2.509154 0.332416 9 1 0 -0.222254 -1.144191 1.531349 10 1 0 -0.222846 1.141044 1.533642 11 1 0 1.481056 2.509059 0.336612 12 1 0 2.590683 1.225083 -1.493880 13 6 0 -0.959493 -0.671601 -1.225626 14 8 0 -1.804425 -1.165885 -0.215361 15 6 0 -2.428063 -0.000472 0.397889 16 6 0 -0.959729 0.672946 -1.224888 17 1 0 -3.495194 -0.000518 0.137906 18 1 0 -2.191735 -0.001010 1.468920 19 8 0 -1.804836 1.165828 -0.214090 20 1 0 1.306396 1.134910 2.427901 21 1 0 1.306774 -1.138834 2.425986 22 1 0 -0.472164 -1.448617 -1.772885 23 1 0 -0.472679 1.450731 -1.771304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.503379 1.499444 0.000000 4 C 2.919199 2.574882 1.542615 0.000000 5 C 2.439813 2.840433 2.574887 1.499445 0.000000 6 C 1.461699 2.439816 2.919206 2.503378 1.341952 7 H 1.087207 2.129821 3.501655 4.004422 3.388943 8 H 2.128691 1.089143 2.190396 3.541046 3.929394 9 H 3.218047 2.124445 1.113097 2.182711 3.317202 10 H 3.700966 3.317357 2.182705 1.113088 2.124452 11 H 3.444771 3.929394 3.541048 2.190397 1.089144 12 H 2.181263 3.388945 4.004429 3.501654 2.129821 13 C 3.106241 3.005596 3.255739 3.560059 3.584849 14 O 3.949007 3.362069 3.162292 3.687245 4.233493 15 C 4.702553 4.181404 3.519994 3.519697 4.180712 16 C 3.407896 3.585173 3.560334 3.256059 3.005463 17 H 5.694002 5.200463 4.594857 4.594628 5.199843 18 H 4.842619 4.121161 3.115240 3.114730 4.120266 19 O 4.359176 4.234140 3.687897 3.162656 3.361658 20 H 3.694964 3.315404 2.177083 1.110034 2.129321 21 H 3.214082 2.129336 1.110031 2.177080 3.315571 22 H 2.887529 2.882075 3.580587 4.158601 4.067138 23 H 3.546153 4.067368 4.159041 3.581315 2.882347 6 7 8 9 10 6 C 0.000000 7 H 2.181262 0.000000 8 H 3.444772 2.496107 0.000000 9 H 3.700790 4.133779 2.491608 0.000000 10 H 3.218154 4.762363 4.204338 2.285236 0.000000 11 H 2.128693 4.301985 5.018215 4.204153 2.491512 12 H 1.087207 2.446390 4.301984 4.762152 4.133872 13 C 3.407795 3.603588 3.430652 2.892710 3.382587 14 O 4.358968 4.579115 3.593179 2.356848 3.298837 15 C 4.702213 5.502212 4.646870 2.731011 2.730564 16 C 3.106033 4.034096 4.303184 3.382706 2.893372 17 H 5.693686 6.419444 5.577858 3.736550 3.736242 18 H 4.842211 5.758468 4.591880 2.278073 2.277060 19 O 3.948650 5.164349 4.961186 3.299593 2.357515 20 H 3.213964 4.753913 4.207304 2.887019 1.771529 21 H 3.695157 4.127801 2.508353 1.771534 2.886842 22 H 3.546202 3.084699 3.062565 3.327626 4.207330 23 H 2.887381 4.075017 4.891893 4.207595 3.328813 11 12 13 14 15 11 H 0.000000 12 H 2.496110 0.000000 13 C 4.302729 4.033996 0.000000 14 O 4.960270 5.164138 1.406720 0.000000 15 C 4.645721 5.501690 2.289741 1.457116 0.000000 16 C 3.430310 3.603142 1.344548 2.261406 2.289739 17 H 5.576785 6.418934 2.956238 2.083644 1.098343 18 H 4.590422 5.757865 3.037876 2.084165 1.096794 19 O 3.592302 4.578423 2.261406 2.331714 1.457116 20 H 2.508442 4.127698 4.663260 4.685904 4.399571 21 H 4.207491 4.754143 4.323025 4.081300 4.399780 22 H 4.891652 4.075236 1.068053 2.068995 3.261124 23 H 3.062752 3.084164 2.244783 3.322828 3.261122 16 17 18 19 20 16 C 0.000000 17 H 2.956238 0.000000 18 H 3.037871 1.862955 0.000000 19 O 1.406717 2.083644 2.084161 0.000000 20 H 4.323378 5.439534 3.800905 4.081769 0.000000 21 H 4.663525 5.439667 3.801340 4.686533 2.273744 22 H 2.244784 3.858344 3.944844 3.322828 5.242565 23 H 1.068053 3.858342 3.944839 2.068992 4.571452 21 22 23 21 H 0.000000 22 H 4.570679 0.000000 23 H 5.243047 2.899349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614804 0.9220783 0.8847586 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6139428586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548374630928E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 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 0.001103621 -0.000008393 0.000351895 2 6 0.001915928 -0.000011914 0.000796511 3 6 0.001331392 -0.000005464 0.000453345 4 6 0.001332289 0.000005654 0.000453847 5 6 0.001916380 0.000011707 0.000796525 6 6 0.001103624 0.000008166 0.000351843 7 1 0.000078266 0.000000708 0.000020742 8 1 0.000229848 0.000009680 0.000106596 9 1 0.000112895 0.000012093 -0.000033239 10 1 0.000112974 -0.000011841 -0.000033088 11 1 0.000229915 -0.000009713 0.000106568 12 1 0.000078242 -0.000000733 0.000020717 13 6 -0.001833923 0.000000724 -0.000782037 14 8 -0.002278277 -0.000004635 -0.000930667 15 6 -0.001020749 -0.000000202 -0.000011462 16 6 -0.001833675 -0.000000454 -0.000781765 17 1 -0.000093724 -0.000000052 0.000102809 18 1 0.000014009 -0.000000007 -0.000038696 19 8 -0.002277614 0.000004785 -0.000929942 20 1 0.000046409 0.000002867 0.000059623 21 1 0.000046191 -0.000003008 0.000059568 22 1 -0.000157036 0.000000415 -0.000069873 23 1 -0.000156986 -0.000000384 -0.000069819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278277 RMS 0.000728469 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175187 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69965 # 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 2.102428 -0.729850 -0.660680 2 6 0 1.516522 -1.420306 0.329580 3 6 0 0.835108 -0.772568 1.497618 4 6 0 0.834703 0.770049 1.498999 5 6 0 1.515514 1.420241 0.331971 6 6 0 2.101880 0.731871 -0.659468 7 1 0 2.598342 -1.221274 -1.494122 8 1 0 1.500029 -2.509260 0.340205 9 1 0 -0.214044 -1.143403 1.529024 10 1 0 -0.214627 1.140274 1.531330 11 1 0 1.498190 2.509163 0.344400 12 1 0 2.597371 1.225050 -1.492124 13 6 0 -0.971379 -0.671589 -1.230508 14 8 0 -1.815732 -1.165936 -0.219930 15 6 0 -2.434949 -0.000473 0.397722 16 6 0 -0.971613 0.672936 -1.229768 17 1 0 -3.503878 -0.000523 0.145442 18 1 0 -2.190812 -0.001012 1.467053 19 8 0 -1.816140 1.165880 -0.218655 20 1 0 1.310738 1.135247 2.432807 21 1 0 1.311098 -1.139184 2.430890 22 1 0 -0.484065 -1.448548 -1.777883 23 1 0 -0.484577 1.450664 -1.776298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341876 0.000000 3 C 2.503233 1.499401 0.000000 4 C 2.919081 2.574893 1.542618 0.000000 5 C 2.439818 2.840548 2.574897 1.499402 0.000000 6 C 1.461721 2.439820 2.919087 2.503233 1.341875 7 H 1.087223 2.129751 3.501548 4.004318 3.388913 8 H 2.128604 1.089131 2.190394 3.541092 3.929540 9 H 3.214322 2.123722 1.113205 2.182217 3.316108 10 H 3.697434 3.316270 2.182211 1.113196 2.123731 11 H 3.444778 3.929540 3.541094 2.190395 1.089131 12 H 2.181261 3.388915 4.004324 3.501548 2.129750 13 C 3.126722 3.030528 3.273571 3.576376 3.605791 14 O 3.966915 3.386825 3.183028 3.705073 4.253247 15 C 4.715930 4.199368 3.535418 3.535130 4.198680 16 C 3.426572 3.606112 3.576641 3.273893 3.030395 17 H 5.710728 5.220547 4.609906 4.609684 5.219929 18 H 4.846686 4.129476 3.122888 3.122387 4.128587 19 O 4.375426 4.253887 3.705711 3.183392 3.386415 20 H 3.697975 3.316136 2.177282 1.109944 2.129945 21 H 3.217384 2.129960 1.109941 2.177279 3.316308 22 H 2.907683 2.905951 3.595286 4.171245 4.084085 23 H 3.562561 4.084310 4.171673 3.596012 2.906215 6 7 8 9 10 6 C 0.000000 7 H 2.181260 0.000000 8 H 3.444778 2.495987 0.000000 9 H 3.697249 4.129768 2.493371 0.000000 10 H 3.214435 4.758473 4.204512 2.283678 0.000000 11 H 2.128606 4.301937 5.018425 4.204321 2.493271 12 H 1.087223 2.446325 4.301937 4.758251 4.129866 13 C 3.426472 3.621402 3.457171 2.900203 3.388698 14 O 4.375220 4.594636 3.621124 2.371656 3.308936 15 C 4.715591 5.513932 4.667052 2.741998 2.741570 16 C 3.126512 4.049999 4.324373 3.388795 2.900879 17 H 5.710412 6.435487 5.600962 3.747464 3.747169 18 H 4.846279 5.761388 4.602543 2.283969 2.282975 19 O 3.966555 5.178124 4.981561 3.309665 2.372330 20 H 3.217263 4.757298 4.206809 2.886872 1.771841 21 H 3.698174 4.131519 2.506744 1.771846 2.886689 22 H 3.562611 3.103773 3.089990 3.331915 4.210166 23 H 2.907530 4.089409 4.909098 4.210406 3.333110 11 12 13 14 15 11 H 0.000000 12 H 2.495990 0.000000 13 C 4.323921 4.049896 0.000000 14 O 4.980653 5.177912 1.406620 0.000000 15 C 4.665909 5.513408 2.289883 1.457129 0.000000 16 C 3.456829 3.620954 1.344525 2.261362 2.289881 17 H 5.599892 6.434974 2.959243 2.083632 1.098296 18 H 4.601094 5.760786 3.035379 2.084141 1.096846 19 O 3.620252 4.593942 2.261362 2.331816 1.457129 20 H 2.506836 4.131413 4.678952 4.701837 4.411531 21 H 4.207003 4.757535 4.339836 4.099345 4.411724 22 H 4.908860 4.089625 1.068064 2.068919 3.261307 23 H 3.090169 3.103233 2.244732 3.322778 3.261306 16 17 18 19 20 16 C 0.000000 17 H 2.959242 0.000000 18 H 3.035374 1.863007 0.000000 19 O 1.406616 2.083632 2.084137 0.000000 20 H 4.340197 5.450003 3.805866 4.099823 0.000000 21 H 4.679205 5.450121 3.806284 4.702449 2.274432 22 H 2.244733 3.862024 3.941822 3.322777 5.256161 23 H 1.068064 3.862021 3.941817 2.068916 4.586851 21 22 23 21 H 0.000000 22 H 4.586076 0.000000 23 H 5.256633 2.899213 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595305 0.9134736 0.8772982 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0667098235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552603315672E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 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 0.001082879 -0.000004980 0.000338993 2 6 0.001643811 -0.000008090 0.000644936 3 6 0.001196064 -0.000004115 0.000378919 4 6 0.001197029 0.000004329 0.000379443 5 6 0.001644198 0.000007957 0.000644909 6 6 0.001082839 0.000004787 0.000338902 7 1 0.000082156 0.000000538 0.000022982 8 1 0.000187899 0.000006948 0.000082669 9 1 0.000101602 0.000009540 -0.000021504 10 1 0.000101689 -0.000009311 -0.000021330 11 1 0.000187950 -0.000006969 0.000082639 12 1 0.000082124 -0.000000562 0.000022951 13 6 -0.001600561 0.000000232 -0.000628804 14 8 -0.002082911 -0.000004194 -0.000818470 15 6 -0.000970888 -0.000000188 -0.000034183 16 6 -0.001600349 -0.000000055 -0.000628566 17 1 -0.000086036 -0.000000046 0.000085705 18 1 0.000002920 -0.000000007 -0.000037169 19 8 -0.002082397 0.000004290 -0.000817881 20 1 0.000051203 0.000002221 0.000047967 21 1 0.000050962 -0.000002347 0.000047918 22 1 -0.000136113 0.000000286 -0.000055537 23 1 -0.000136068 -0.000000264 -0.000055488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082911 RMS 0.000648569 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002977842 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.95733 # 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 2.110800 -0.729858 -0.658121 2 6 0 1.528436 -1.420347 0.334114 3 6 0 0.843959 -0.772569 1.500289 4 6 0 0.843561 0.770053 1.501674 5 6 0 1.527431 1.420281 0.336505 6 6 0 2.110252 0.731877 -0.656910 7 1 0 2.606156 -1.221246 -1.491937 8 1 0 1.515857 -2.509317 0.346982 9 1 0 -0.205663 -1.142676 1.527267 10 1 0 -0.206235 1.139566 1.529591 11 1 0 1.514022 2.509219 0.351175 12 1 0 2.605181 1.225020 -1.489943 13 6 0 -0.983081 -0.671580 -1.234904 14 8 0 -1.827363 -1.165987 -0.224434 15 6 0 -2.442348 -0.000475 0.397365 16 6 0 -0.983313 0.672928 -1.234163 17 1 0 -3.512927 -0.000527 0.152402 18 1 0 -2.190808 -0.001013 1.465027 19 8 0 -1.827768 1.165932 -0.223156 20 1 0 1.315824 1.135529 2.437203 21 1 0 1.316162 -1.139478 2.435284 22 1 0 -0.495685 -1.448487 -1.782301 23 1 0 -0.496193 1.450605 -1.780711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.503088 1.499363 0.000000 4 C 2.918962 2.574898 1.542623 0.000000 5 C 2.439815 2.840629 2.574902 1.499364 0.000000 6 C 1.461736 2.439817 2.918967 2.503087 1.341810 7 H 1.087239 2.129691 3.501438 4.004212 3.388881 8 H 2.128536 1.089119 2.190402 3.541125 3.929630 9 H 3.211283 2.123161 1.113288 2.181755 3.315158 10 H 3.694520 3.315328 2.181749 1.113280 2.123170 11 H 3.444771 3.929630 3.541127 2.190403 1.089120 12 H 2.181258 3.388883 4.004217 3.501438 2.129691 13 C 3.147725 3.054535 3.290829 3.592184 3.626000 14 O 3.985903 3.411461 3.203968 3.723109 4.272948 15 C 4.730456 4.217483 3.551392 3.551114 4.216799 16 C 3.445746 3.626317 3.592438 3.291155 3.054402 17 H 5.728453 5.240634 4.625505 4.625291 5.240019 18 H 4.852093 4.138387 3.131509 3.131020 4.137504 19 O 4.392668 4.273581 3.723731 3.204335 3.411052 20 H 3.700363 3.316729 2.177453 1.109874 2.130445 21 H 3.219999 2.130460 1.109871 2.177450 3.316908 22 H 2.928135 2.928664 3.609281 4.183299 4.100265 23 H 3.579251 4.100484 4.183715 3.610006 2.928921 6 7 8 9 10 6 C 0.000000 7 H 2.181257 0.000000 8 H 3.444771 2.495897 0.000000 9 H 3.694325 4.126510 2.494877 0.000000 10 H 3.211402 4.755271 4.204583 2.282243 0.000000 11 H 2.128537 4.301883 5.018539 4.204384 2.494773 12 H 1.087239 2.446267 4.301883 4.755037 4.126614 13 C 3.445646 3.640167 3.482001 2.907902 3.395022 14 O 4.392464 4.611476 3.648037 2.387239 3.319674 15 C 4.730116 5.526946 4.686600 2.753918 2.753513 16 C 3.147513 4.066771 4.344255 3.395091 2.908597 17 H 5.728136 6.452688 5.623216 3.759356 3.759079 18 H 4.851687 5.765715 4.613132 2.290867 2.289895 19 O 3.985542 5.193082 5.001234 3.320373 2.387925 20 H 3.219874 4.759989 4.206417 2.886715 1.772128 21 H 3.700569 4.134469 2.505463 1.772133 2.886523 22 H 3.579302 3.123678 3.115366 3.336296 4.213126 23 H 2.927977 4.104478 4.925079 4.213339 3.337502 11 12 13 14 15 11 H 0.000000 12 H 2.495900 0.000000 13 C 4.343806 4.066664 0.000000 14 O 5.000332 5.192868 1.406521 0.000000 15 C 4.685462 5.526420 2.290010 1.457141 0.000000 16 C 3.481658 3.639714 1.344508 2.261323 2.290008 17 H 5.622148 6.452171 2.962271 2.083609 1.098247 18 H 4.611691 5.765112 3.032803 2.084116 1.096894 19 O 3.647169 4.610779 2.261322 2.331919 1.457141 20 H 2.505558 4.134360 4.694143 4.718147 4.424398 21 H 4.206620 4.760234 4.356113 4.117834 4.424572 22 H 4.924844 4.104691 1.068074 2.068846 3.261469 23 H 3.115536 3.123132 2.244690 3.322735 3.261467 16 17 18 19 20 16 C 0.000000 17 H 2.962270 0.000000 18 H 3.032798 1.863058 0.000000 19 O 1.406517 2.083609 2.084112 0.000000 20 H 4.356485 5.461481 3.812259 4.118326 0.000000 21 H 4.694384 5.461580 3.812655 4.718741 2.275008 22 H 2.244691 3.865671 3.938752 3.322734 5.269053 23 H 1.068075 3.865668 3.938748 2.068843 4.601465 21 22 23 21 H 0.000000 22 H 4.600685 0.000000 23 H 5.269514 2.899092 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579668 0.9048759 0.8697329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5202310864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000475 0.000000 0.000224 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556348594250E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 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 0.001051887 -0.000002458 0.000321117 2 6 0.001412643 -0.000005968 0.000518068 3 6 0.001063216 -0.000003062 0.000307472 4 6 0.001064237 0.000003295 0.000308015 5 6 0.001412959 0.000005895 0.000518007 6 6 0.001051806 0.000002295 0.000320988 7 1 0.000084349 0.000000404 0.000024304 8 1 0.000153753 0.000004646 0.000063465 9 1 0.000090491 0.000007416 -0.000014056 10 1 0.000090585 -0.000007203 -0.000013863 11 1 0.000153786 -0.000004658 0.000063433 12 1 0.000084307 -0.000000426 0.000024267 13 6 -0.001393968 -0.000000147 -0.000497036 14 8 -0.001891762 -0.000003364 -0.000708866 15 6 -0.000924504 -0.000000174 -0.000054500 16 6 -0.001393795 0.000000246 -0.000496829 17 1 -0.000079628 -0.000000041 0.000069012 18 1 -0.000007941 -0.000000006 -0.000034615 19 8 -0.001891372 0.000003411 -0.000708391 20 1 0.000052056 0.000001659 0.000038068 21 1 0.000051797 -0.000001774 0.000038023 22 1 -0.000117469 0.000000181 -0.000043062 23 1 -0.000117432 -0.000000167 -0.000043020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891762 RMS 0.000576566 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002805993 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21501 # 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 2.119928 -0.729864 -0.655385 2 6 0 1.540024 -1.420378 0.338197 3 6 0 0.852796 -0.772571 1.502695 4 6 0 0.852408 0.770057 1.504085 5 6 0 1.539022 1.420311 0.340587 6 6 0 2.119379 0.731882 -0.654175 7 1 0 2.615107 -1.221221 -1.489345 8 1 0 1.530527 -2.509347 0.352820 9 1 0 -0.197217 -1.142010 1.525862 10 1 0 -0.197776 1.138922 1.528207 11 1 0 1.528694 2.509248 0.357011 12 1 0 2.614128 1.224993 -1.487355 13 6 0 -0.994578 -0.671573 -1.238786 14 8 0 -1.839258 -1.166036 -0.228808 15 6 0 -2.450308 -0.000476 0.396795 16 6 0 -0.994809 0.672921 -1.238043 17 1 0 -3.522360 -0.000531 0.158588 18 1 0 -2.191942 -0.001014 1.462869 19 8 0 -1.839661 1.165980 -0.227527 20 1 0 1.321427 1.135758 2.441094 21 1 0 1.321739 -1.139721 2.439173 22 1 0 -0.506981 -1.448435 -1.786091 23 1 0 -0.507485 1.450553 -1.784497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.502950 1.499331 0.000000 4 C 2.918849 2.574901 1.542629 0.000000 5 C 2.439808 2.840690 2.574905 1.499332 0.000000 6 C 1.461746 2.439810 2.918853 2.502950 1.341753 7 H 1.087255 2.129641 3.501332 4.004112 3.388850 8 H 2.128482 1.089109 2.190416 3.541151 3.929687 9 H 3.208873 2.122745 1.113351 2.181327 3.314347 10 H 3.692179 3.314527 2.181320 1.113342 2.122755 11 H 3.444757 3.929687 3.541154 2.190417 1.089110 12 H 2.181254 3.388852 4.004116 3.501333 2.129641 13 C 3.169211 3.077627 3.307372 3.607353 3.645480 14 O 4.005917 3.435948 3.224915 3.741182 4.292573 15 C 4.746172 4.235836 3.567863 3.567597 4.235157 16 C 3.465383 3.645793 3.607594 3.307704 3.077492 17 H 5.747164 5.260795 4.641623 4.641418 5.260181 18 H 4.859058 4.148138 3.141228 3.140751 4.147261 19 O 4.410854 4.293200 3.741788 3.225287 3.435540 20 H 3.702207 3.317197 2.177597 1.109822 2.130833 21 H 3.222015 2.130849 1.109819 2.177593 3.317385 22 H 2.948812 2.950189 3.622416 4.194627 4.115652 23 H 3.596166 4.115868 4.195030 3.623141 2.950438 6 7 8 9 10 6 C 0.000000 7 H 2.181253 0.000000 8 H 3.444757 2.495827 0.000000 9 H 3.691971 4.123944 2.496145 0.000000 10 H 3.209000 4.752705 4.204573 2.280934 0.000000 11 H 2.128483 4.301829 5.018598 4.204363 2.496036 12 H 1.087255 2.446215 4.301829 4.752456 4.124054 13 C 3.465282 3.659879 3.505250 2.915540 3.401329 14 O 4.410650 4.629619 3.673994 2.403278 3.330825 15 C 4.745833 5.541315 4.705680 2.766643 2.766265 16 C 3.168997 4.084412 4.362912 3.401367 2.916257 17 H 5.746845 6.471033 5.644781 3.772133 3.771878 18 H 4.858652 5.771671 4.623929 2.298862 2.297916 19 O 4.005555 5.209211 5.020260 3.331489 2.403981 20 H 3.221884 4.762070 4.206115 2.886548 1.772386 21 H 3.702422 4.136750 2.504463 1.772391 2.886347 22 H 3.596217 3.144379 3.138776 3.340491 4.215993 23 H 2.948649 4.120203 4.939882 4.216175 3.341713 11 12 13 14 15 11 H 0.000000 12 H 2.495830 0.000000 13 C 4.362464 4.084299 0.000000 14 O 5.019363 5.208993 1.406426 0.000000 15 C 4.704547 5.540786 2.290119 1.457151 0.000000 16 C 3.504906 3.659421 1.344494 2.261286 2.290117 17 H 5.643714 6.470511 2.965238 2.083581 1.098197 18 H 4.622496 5.771067 3.030226 2.084090 1.096935 19 O 3.673129 4.628918 2.261286 2.332017 1.457151 20 H 2.504563 4.136635 4.708699 4.734614 4.438038 21 H 4.206329 4.762327 4.371712 4.136510 4.438190 22 H 4.939648 4.120410 1.068086 2.068778 3.261609 23 H 3.138936 3.143825 2.244656 3.322699 3.261607 16 17 18 19 20 16 C 0.000000 17 H 2.965237 0.000000 18 H 3.030221 1.863105 0.000000 19 O 1.406423 2.083581 2.084086 0.000000 20 H 4.372096 5.473871 3.820071 4.137021 0.000000 21 H 4.708926 5.473949 3.820442 4.735187 2.275480 22 H 2.244656 3.869200 3.935715 3.322698 5.281120 23 H 1.068086 3.869198 3.935711 2.068775 4.615153 21 22 23 21 H 0.000000 22 H 4.614366 0.000000 23 H 5.281569 2.898988 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568110 0.8963110 0.8620846 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9763682505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559664879149E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 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 0.001012006 -0.000000781 0.000299759 2 6 0.001218018 -0.000004724 0.000412944 3 6 0.000935132 -0.000002301 0.000239899 4 6 0.000936195 0.000002548 0.000240462 5 6 0.001218260 0.000004698 0.000412849 6 6 0.001011873 0.000000645 0.000299591 7 1 0.000084970 0.000000308 0.000024883 8 1 0.000126424 0.000002905 0.000048327 9 1 0.000079812 0.000005710 -0.000010150 10 1 0.000079911 -0.000005507 -0.000009938 11 1 0.000126441 -0.000002907 0.000048292 12 1 0.000084919 -0.000000329 0.000024840 13 6 -0.001211097 -0.000000448 -0.000383779 14 8 -0.001708104 -0.000002469 -0.000604654 15 6 -0.000880996 -0.000000160 -0.000072246 16 6 -0.001210960 0.000000483 -0.000383607 17 1 -0.000074414 -0.000000036 0.000053166 18 1 -0.000018133 -0.000000005 -0.000031227 19 8 -0.001707819 0.000002471 -0.000604274 20 1 0.000049810 0.000001177 0.000029678 21 1 0.000049535 -0.000001284 0.000029637 22 1 -0.000100905 0.000000106 -0.000032244 23 1 -0.000100877 -0.000000099 -0.000032209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708104 RMS 0.000511900 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002623869 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47269 # 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 2.129793 -0.729867 -0.652504 2 6 0 1.551341 -1.420402 0.341843 3 6 0 0.861528 -0.772573 1.504764 4 6 0 0.861151 0.770062 1.506160 5 6 0 1.550340 1.420336 0.344232 6 6 0 2.129242 0.731884 -0.651296 7 1 0 2.625194 -1.221200 -1.486367 8 1 0 1.544216 -2.509363 0.357813 9 1 0 -0.188815 -1.141405 1.524568 10 1 0 -0.189359 1.138339 1.526939 11 1 0 1.542384 2.509264 0.362000 12 1 0 2.624208 1.224969 -1.484383 13 6 0 -1.005843 -0.671568 -1.242120 14 8 0 -1.851360 -1.166080 -0.232989 15 6 0 -2.458878 -0.000478 0.395989 16 6 0 -1.006073 0.672916 -1.241376 17 1 0 -3.532202 -0.000535 0.163813 18 1 0 -2.194421 -0.001015 1.460605 19 8 0 -1.851761 1.166024 -0.231706 20 1 0 1.327300 1.135940 2.444488 21 1 0 1.327579 -1.139917 2.442565 22 1 0 -0.517906 -1.448390 -1.789200 23 1 0 -0.518407 1.450509 -1.787602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341705 0.000000 3 C 2.502824 1.499303 0.000000 4 C 2.918745 2.574904 1.542636 0.000000 5 C 2.439800 2.840739 2.574907 1.499304 0.000000 6 C 1.461752 2.439802 2.918748 2.502824 1.341704 7 H 1.087271 2.129600 3.501236 4.004022 3.388823 8 H 2.128437 1.089101 2.190434 3.541173 3.929727 9 H 3.207016 2.122456 1.113395 2.180934 3.313664 10 H 3.690343 3.313856 2.180926 1.113386 2.122468 11 H 3.444741 3.929728 3.541176 2.190434 1.089102 12 H 2.181251 3.388825 4.004025 3.501237 2.129600 13 C 3.191122 3.099819 3.323048 3.621740 3.664239 14 O 4.026892 3.460272 3.245673 3.759122 4.312110 15 C 4.763113 4.254523 3.584774 3.584522 4.253847 16 C 3.485431 3.664550 3.621969 3.323388 3.099683 17 H 5.766844 5.281110 4.658225 4.658032 5.280498 18 H 4.867781 4.158969 3.152154 3.151691 4.158096 19 O 4.429927 4.312732 3.759711 3.246052 3.459866 20 H 3.703592 3.317559 2.177716 1.109785 2.131127 21 H 3.223529 2.131144 1.109782 2.177712 3.317758 22 H 2.969623 2.970506 3.634524 4.205083 4.130226 23 H 3.613233 4.130439 4.205472 3.635252 2.970748 6 7 8 9 10 6 C 0.000000 7 H 2.181250 0.000000 8 H 3.444741 2.495772 0.000000 9 H 3.690120 4.121984 2.497203 0.000000 10 H 3.207152 4.750700 4.204506 2.279746 0.000000 11 H 2.128438 4.301779 5.018629 4.204283 2.497088 12 H 1.087271 2.446170 4.301779 4.750433 4.122102 13 C 3.485328 3.680514 3.527049 2.922815 3.407360 14 O 4.429723 4.649036 3.699107 2.419436 3.342146 15 C 4.762773 5.557087 4.724481 2.780034 2.779689 16 C 3.190905 4.102901 4.380443 3.407362 2.923561 17 H 5.766524 6.490505 5.665852 3.785694 3.785465 18 H 4.867375 5.779463 4.635231 2.308037 2.307121 19 O 4.026528 5.226485 5.038716 3.342771 2.420161 20 H 3.223391 4.763639 4.205889 2.886375 1.772613 21 H 3.703820 4.138468 2.503698 1.772617 2.886160 22 H 3.613283 3.165818 3.160328 3.344189 4.218518 23 H 2.969454 4.136545 4.953565 4.218663 3.345431 11 12 13 14 15 11 H 0.000000 12 H 2.495774 0.000000 13 C 4.379994 4.102782 0.000000 14 O 5.037823 5.226262 1.406338 0.000000 15 C 4.723352 5.556553 2.290213 1.457161 0.000000 16 C 3.526700 3.680048 1.344484 2.261252 2.290211 17 H 5.664785 6.489977 2.968068 2.083549 1.098149 18 H 4.633805 5.778857 3.027719 2.084065 1.096971 19 O 3.698243 4.648331 2.261252 2.332104 1.457161 20 H 2.503804 4.138348 4.722470 4.751006 4.452296 21 H 4.206116 4.763911 4.386469 4.155109 4.452421 22 H 4.953330 4.136743 1.068097 2.068717 3.261729 23 H 3.160476 3.165255 2.244628 3.322668 3.261727 16 17 18 19 20 16 C 0.000000 17 H 2.968067 0.000000 18 H 3.027715 1.863149 0.000000 19 O 1.406335 2.083549 2.084062 0.000000 20 H 4.386868 5.487059 3.829258 4.155641 0.000000 21 H 4.722681 5.487110 3.829599 4.751557 2.275858 22 H 2.244629 3.872535 3.932789 3.322667 5.292226 23 H 1.068097 3.872533 3.932785 2.068714 4.627761 21 22 23 21 H 0.000000 22 H 4.626965 0.000000 23 H 5.292663 2.898900 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560879 0.8878046 0.8543752 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4370933588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562601217779E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 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 0.000965186 0.000000161 0.000276346 2 6 0.001055063 -0.000003837 0.000326476 3 6 0.000813730 -0.000001800 0.000176975 4 6 0.000814826 0.000002058 0.000177559 5 6 0.001055223 0.000003850 0.000326341 6 6 0.000965007 -0.000000275 0.000276146 7 1 0.000084236 0.000000253 0.000024908 8 1 0.000104836 0.000001709 0.000036573 9 1 0.000069740 0.000004390 -0.000008994 10 1 0.000069841 -0.000004193 -0.000008766 11 1 0.000104837 -0.000001706 0.000036535 12 1 0.000084177 -0.000000272 0.000024858 13 6 -0.001049243 -0.000000679 -0.000286471 14 8 -0.001534622 -0.000001703 -0.000507946 15 6 -0.000839688 -0.000000145 -0.000087230 16 6 -0.001049142 0.000000662 -0.000286330 17 1 -0.000070200 -0.000000030 0.000038548 18 1 -0.000027302 -0.000000006 -0.000027271 19 8 -0.001534429 0.000001663 -0.000507651 20 1 0.000045313 0.000000775 0.000022577 21 1 0.000045021 -0.000000877 0.000022538 22 1 -0.000086217 0.000000063 -0.000022876 23 1 -0.000086194 -0.000000061 -0.000022846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534622 RMS 0.000454075 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002395313 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.73037 # 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 2.140369 -0.729870 -0.649512 2 6 0 1.562441 -1.420423 0.345070 3 6 0 0.870059 -0.772575 1.506424 4 6 0 0.869695 0.770067 1.507826 5 6 0 1.561442 1.420357 0.347458 6 6 0 2.139816 0.731885 -0.648307 7 1 0 2.636405 -1.221182 -1.483031 8 1 0 1.557110 -2.509372 0.362054 9 1 0 -0.180563 -1.140855 1.523131 10 1 0 -0.181088 1.137814 1.525533 11 1 0 1.555277 2.509273 0.366236 12 1 0 2.635410 1.224948 -1.481054 13 6 0 -1.016843 -0.671564 -1.244867 14 8 0 -1.863615 -1.166117 -0.236921 15 6 0 -2.468098 -0.000479 0.394930 16 6 0 -1.017072 0.672912 -1.244121 17 1 0 -3.542479 -0.000538 0.167912 18 1 0 -2.198431 -0.001017 1.458268 19 8 0 -1.864015 1.166061 -0.235636 20 1 0 1.333186 1.136081 2.447388 21 1 0 1.333427 -1.140073 2.445464 22 1 0 -0.528403 -1.448353 -1.791570 23 1 0 -0.528902 1.450472 -1.789968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341663 0.000000 3 C 2.502712 1.499280 0.000000 4 C 2.918652 2.574907 1.542643 0.000000 5 C 2.439792 2.840781 2.574910 1.499281 0.000000 6 C 1.461756 2.439793 2.918655 2.502713 1.341662 7 H 1.087287 2.129566 3.501152 4.003943 3.388800 8 H 2.128400 1.089094 2.190453 3.541193 3.929759 9 H 3.205622 2.122274 1.113426 2.180573 3.313095 10 H 3.688934 3.313301 2.180565 1.113417 2.122287 11 H 3.444724 3.929759 3.541197 2.190453 1.089095 12 H 2.181247 3.388802 4.003946 3.501152 2.129566 13 C 3.213384 3.121121 3.337695 3.635195 3.682280 14 O 4.048757 3.484429 3.266053 3.776762 4.331554 15 C 4.781301 4.273637 3.602061 3.601824 4.272964 16 C 3.505823 3.682590 3.635409 3.338044 3.120982 17 H 5.787475 5.301666 4.675270 4.675091 5.301055 18 H 4.878438 4.171101 3.164373 3.163925 4.170234 19 O 4.449825 4.332173 3.777333 3.266441 3.484023 20 H 3.704606 3.317832 2.177813 1.109760 2.131342 21 H 3.224639 2.131360 1.109757 2.177808 3.318045 22 H 2.990462 2.989589 3.645426 4.214508 4.143958 23 H 3.630364 4.144170 4.214882 3.646158 2.989822 6 7 8 9 10 6 C 0.000000 7 H 2.181246 0.000000 8 H 3.444724 2.495727 0.000000 9 H 3.688693 4.120530 2.498088 0.000000 10 H 3.205769 4.749167 4.204400 2.278671 0.000000 11 H 2.128401 4.301734 5.018647 4.204162 2.497965 12 H 1.087286 2.446130 4.301735 4.748879 4.120658 13 C 3.505717 3.702029 3.547530 2.929405 3.412837 14 O 4.449619 4.669689 3.723502 2.435382 3.353392 15 C 4.780960 5.574298 4.743197 2.793942 2.793633 16 C 3.213163 4.122203 4.396947 3.412797 2.930186 17 H 5.787153 6.511082 5.686628 3.799923 3.799727 18 H 4.878032 5.789273 4.647324 2.318455 2.317571 19 O 4.048391 5.244873 5.056692 3.353972 2.436136 20 H 3.224492 4.764794 4.205721 2.886196 1.772808 21 H 3.704849 4.139735 2.503119 1.772812 2.885966 22 H 3.630411 3.187917 3.180129 3.347057 4.220434 23 H 2.990287 4.153445 4.966187 4.220538 3.348325 11 12 13 14 15 11 H 0.000000 12 H 2.495729 0.000000 13 C 4.396496 4.122074 0.000000 14 O 5.055799 5.244643 1.406258 0.000000 15 C 4.742069 5.573758 2.290291 1.457171 0.000000 16 C 3.547175 3.701554 1.344477 2.261220 2.290289 17 H 5.685560 6.510547 2.970700 2.083518 1.098104 18 H 4.645902 5.788663 3.025347 2.084041 1.096999 19 O 3.722637 4.668978 2.261220 2.332178 1.457170 20 H 2.503232 4.139606 4.735290 4.767092 4.467003 21 H 4.205964 4.765084 4.400206 4.173361 4.467096 22 H 4.965949 4.153634 1.068109 2.068666 3.261830 23 H 3.180264 3.187344 2.244607 3.322642 3.261828 16 17 18 19 20 16 C 0.000000 17 H 2.970699 0.000000 18 H 3.025342 1.863191 0.000000 19 O 1.406254 2.083517 2.084038 0.000000 20 H 4.400623 5.500911 3.839749 4.173920 0.000000 21 H 4.735483 5.500930 3.840056 4.767618 2.276156 22 H 2.244608 3.875615 3.930040 3.322642 5.302224 23 H 1.068109 3.875613 3.930036 2.068663 4.639116 21 22 23 21 H 0.000000 22 H 4.638308 0.000000 23 H 5.302648 2.898826 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558246 0.8793825 0.8466274 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9045105532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000468 0.000000 0.000174 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565202056189E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.35D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.62D-08 NDo= 72 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 0.000913694 0.000000510 0.000252185 2 6 0.000918785 -0.000003011 0.000255637 3 6 0.000700504 -0.000001516 0.000119296 4 6 0.000701624 0.000001780 0.000119898 5 6 0.000918855 0.000003054 0.000255461 6 6 0.000913476 -0.000000608 0.000251957 7 1 0.000082412 0.000000239 0.000024558 8 1 0.000087900 0.000000968 0.000027540 9 1 0.000060401 0.000003406 -0.000009814 10 1 0.000060502 -0.000003210 -0.000009567 11 1 0.000087888 -0.000000959 0.000027496 12 1 0.000082350 -0.000000256 0.000024504 13 6 -0.000906055 -0.000000861 -0.000202903 14 8 -0.001373330 -0.000001130 -0.000420191 15 6 -0.000799896 -0.000000129 -0.000099279 16 6 -0.000905995 0.000000801 -0.000202801 17 1 -0.000066707 -0.000000025 0.000025459 18 1 -0.000035190 -0.000000005 -0.000023063 19 8 -0.001373222 0.000001059 -0.000419968 20 1 0.000039356 0.000000447 0.000016563 21 1 0.000039048 -0.000000548 0.000016523 22 1 -0.000073206 0.000000054 -0.000014757 23 1 -0.000073193 -0.000000059 -0.000014735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373330 RMS 0.000402643 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002110554 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98805 # 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 2.151625 -0.729871 -0.646441 2 6 0 1.573377 -1.420441 0.347895 3 6 0 0.878298 -0.772577 1.507601 4 6 0 0.877947 0.770072 1.509011 5 6 0 1.572377 1.420376 0.350280 6 6 0 2.151069 0.731886 -0.645239 7 1 0 2.648717 -1.221166 -1.479362 8 1 0 1.569386 -2.509378 0.365636 9 1 0 -0.172566 -1.140354 1.521302 10 1 0 -0.173070 1.137341 1.523742 11 1 0 1.567549 2.509279 0.369811 12 1 0 2.647712 1.224929 -1.477393 13 6 0 -1.027535 -0.671562 -1.246983 14 8 0 -1.875973 -1.166147 -0.240556 15 6 0 -2.478000 -0.000481 0.393607 16 6 0 -1.027763 0.672909 -1.246235 17 1 0 -3.553210 -0.000542 0.170749 18 1 0 -2.204119 -0.001018 1.455888 19 8 0 -1.876373 1.166090 -0.239269 20 1 0 1.338834 1.136188 2.449796 21 1 0 1.339029 -1.140198 2.447871 22 1 0 -0.538407 -1.448323 -1.793134 23 1 0 -0.538903 1.450441 -1.791530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.502615 1.499260 0.000000 4 C 2.918571 2.574910 1.542650 0.000000 5 C 2.439784 2.840818 2.574913 1.499261 0.000000 6 C 1.461758 2.439785 2.918574 2.502616 1.341626 7 H 1.087303 2.129538 3.501080 4.003876 3.388781 8 H 2.128367 1.089089 2.190471 3.541213 3.929785 9 H 3.204601 2.122180 1.113446 2.180243 3.312621 10 H 3.687870 3.312845 2.180234 1.113437 2.122194 11 H 3.444708 3.929786 3.541216 2.190472 1.089089 12 H 2.181244 3.388783 4.003878 3.501081 2.129538 13 C 3.235909 3.141527 3.351139 3.647557 3.699594 14 O 4.071441 3.508412 3.285872 3.793944 4.350898 15 C 4.800744 4.293254 3.619648 3.619429 4.292583 16 C 3.526479 3.699904 3.647754 3.351500 3.141385 17 H 5.809033 5.322535 4.692704 4.692541 5.321925 18 H 4.891168 4.184721 3.177935 3.177505 4.183857 19 O 4.470484 4.351514 3.794495 3.286273 3.508006 20 H 3.705333 3.318035 2.177891 1.109745 2.131496 21 H 3.225438 2.131515 1.109742 2.177886 3.318265 22 H 3.011204 3.007393 3.654933 4.222736 4.156810 23 H 3.647456 4.157021 4.223095 3.655672 3.007617 6 7 8 9 10 6 C 0.000000 7 H 2.181243 0.000000 8 H 3.444708 2.495689 0.000000 9 H 3.687609 4.119484 2.498837 0.000000 10 H 3.204761 4.748017 4.204274 2.277697 0.000000 11 H 2.128368 4.301695 5.018660 4.204017 2.498705 12 H 1.087302 2.446095 4.301696 4.747705 4.119623 13 C 3.526369 3.724365 3.566806 2.934985 3.417478 14 O 4.470276 4.691534 3.747297 2.450797 3.364325 15 C 4.800400 5.592970 4.762004 2.808209 2.807944 16 C 3.235683 4.142267 4.412512 3.417389 2.935808 17 H 5.808707 6.532740 5.707296 3.814698 3.814540 18 H 4.890762 5.801248 4.660457 2.330145 2.329298 19 O 4.071072 5.264339 5.074271 3.364856 2.451586 20 H 3.225280 4.765626 4.205595 2.886014 1.772973 21 H 3.705595 4.140652 2.502683 1.772977 2.885765 22 H 3.647499 3.210579 3.198268 3.348757 4.221469 23 H 3.011022 4.170834 4.977792 4.221526 3.350059 11 12 13 14 15 11 H 0.000000 12 H 2.495690 0.000000 13 C 4.412056 4.142126 0.000000 14 O 5.073377 5.264099 1.406186 0.000000 15 C 4.760875 5.592423 2.290357 1.457181 0.000000 16 C 3.566442 3.723879 1.344471 2.261190 2.290355 17 H 5.706225 6.532196 2.973091 2.083490 1.098062 18 H 4.659039 5.800634 3.023159 2.084017 1.097020 19 O 3.746429 4.690816 2.261190 2.332238 1.457180 20 H 2.502804 4.140514 4.746982 4.782649 4.481981 21 H 4.205858 4.765939 4.412730 4.191008 4.482038 22 H 4.977550 4.171009 1.068122 2.068625 3.261918 23 H 3.198387 3.209993 2.244591 3.322621 3.261916 16 17 18 19 20 16 C 0.000000 17 H 2.973090 0.000000 18 H 3.023155 1.863230 0.000000 19 O 1.406182 2.083489 2.084015 0.000000 20 H 4.413169 5.515279 3.851443 4.191601 0.000000 21 H 4.747155 5.515261 3.851708 4.783146 2.276387 22 H 2.244592 3.878395 3.927523 3.322621 5.310950 23 H 1.068122 3.878393 3.927519 2.068622 4.649033 21 22 23 21 H 0.000000 22 H 4.648208 0.000000 23 H 5.311362 2.898764 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560507 0.8710720 0.8388655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3808951340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567507902889E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 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 0.000859866 0.000000407 0.000228438 2 6 0.000804383 -0.000002102 0.000197609 3 6 0.000596475 -0.000001415 0.000067235 4 6 0.000597629 0.000001678 0.000067869 5 6 0.000804391 0.000002165 0.000197399 6 6 0.000859567 -0.000000492 0.000228158 7 1 0.000079798 0.000000268 0.000024017 8 1 0.000074600 0.000000562 0.000020630 9 1 0.000051890 0.000002700 -0.000011898 10 1 0.000051986 -0.000002504 -0.000011639 11 1 0.000074570 -0.000000550 0.000020577 12 1 0.000079717 -0.000000283 0.000023949 13 6 -0.000779556 -0.000000988 -0.000131248 14 8 -0.001225524 -0.000000731 -0.000342165 15 6 -0.000761030 -0.000000115 -0.000108335 16 6 -0.000779517 0.000000900 -0.000131163 17 1 -0.000063620 -0.000000020 0.000014113 18 1 -0.000041645 -0.000000006 -0.000018937 19 8 -0.001225478 0.000000630 -0.000342004 20 1 0.000032623 0.000000179 0.000011436 21 1 0.000032302 -0.000000277 0.000011391 22 1 -0.000061719 0.000000085 -0.000007725 23 1 -0.000061711 -0.000000092 -0.000007707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225524 RMS 0.000357184 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812567 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24571 # 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 2.163525 -0.729872 -0.643321 2 6 0 1.584183 -1.420457 0.350326 3 6 0 0.886150 -0.772578 1.508226 4 6 0 0.885817 0.770078 1.509645 5 6 0 1.583183 1.420393 0.352708 6 6 0 2.162964 0.731885 -0.642123 7 1 0 2.662109 -1.221152 -1.475378 8 1 0 1.581193 -2.509383 0.368634 9 1 0 -0.164924 -1.139896 1.518851 10 1 0 -0.165404 1.136914 1.521336 11 1 0 1.579349 2.509286 0.372800 12 1 0 2.661089 1.224912 -1.473421 13 6 0 -1.037867 -0.671561 -1.248419 14 8 0 -1.888389 -1.166171 -0.243852 15 6 0 -2.488599 -0.000482 0.392015 16 6 0 -1.038095 0.672906 -1.247670 17 1 0 -3.564404 -0.000545 0.172229 18 1 0 -2.211585 -0.001020 1.453499 19 8 0 -1.888788 1.166113 -0.242564 20 1 0 1.344009 1.136267 2.451708 21 1 0 1.344150 -1.140297 2.449782 22 1 0 -0.547841 -1.448298 -1.793825 23 1 0 -0.548336 1.450414 -1.792219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.502531 1.499243 0.000000 4 C 2.918502 2.574914 1.542657 0.000000 5 C 2.439777 2.840851 2.574917 1.499244 0.000000 6 C 1.461758 2.439778 2.918504 2.502533 1.341595 7 H 1.087318 2.129517 3.501020 4.003820 3.388767 8 H 2.128338 1.089084 2.190490 3.541231 3.929809 9 H 3.203870 2.122155 1.113460 2.179941 3.312227 10 H 3.687078 3.312472 2.179931 1.113450 2.122171 11 H 3.444693 3.929810 3.541235 2.190490 1.089085 12 H 2.181242 3.388769 4.003822 3.501021 2.129517 13 C 3.258597 3.161009 3.363203 3.658660 3.716151 14 O 4.094868 3.532204 3.304960 3.810516 4.370127 15 C 4.821431 4.313424 3.637444 3.637244 4.312754 16 C 3.547308 3.716464 3.658840 3.363579 3.160861 17 H 5.831485 5.343765 4.710452 4.710309 5.343154 18 H 4.906064 4.199958 3.192845 3.192435 4.199098 19 O 4.491838 4.370743 3.811046 3.305376 3.531797 20 H 3.705845 3.318182 2.177954 1.109738 2.131604 21 H 3.226006 2.131625 1.109734 2.177948 3.318432 22 H 3.031716 3.023853 3.662850 4.229596 4.168724 23 H 3.664397 4.168937 4.229938 3.663599 3.024068 6 7 8 9 10 6 C 0.000000 7 H 2.181241 0.000000 8 H 3.444693 2.495657 0.000000 9 H 3.686792 4.118754 2.499484 0.000000 10 H 3.204045 4.747168 4.204142 2.276812 0.000000 11 H 2.128339 4.301662 5.018671 4.203861 2.499341 12 H 1.087318 2.446065 4.301663 4.746826 4.118905 13 C 3.547193 3.747450 3.584958 2.939243 3.421010 14 O 4.491626 4.714522 3.770591 2.465389 3.374725 15 C 4.821084 5.613109 4.781040 2.822675 2.822458 16 C 3.258365 4.163030 4.427197 3.420865 2.940116 17 H 5.831155 6.555453 5.728003 3.829880 3.829765 18 H 4.905656 5.815491 4.674824 2.343103 2.342296 19 O 4.094496 5.284840 5.091522 3.375199 2.466221 20 H 3.225834 4.766217 4.205499 2.885831 1.773111 21 H 3.706130 4.141309 2.502352 1.773115 2.885560 22 H 3.664435 3.233695 3.214796 3.348965 4.221359 23 H 3.031527 4.188629 4.988404 4.221362 3.350308 11 12 13 14 15 11 H 0.000000 12 H 2.495658 0.000000 13 C 4.426732 4.162873 0.000000 14 O 5.090624 5.284588 1.406123 0.000000 15 C 4.779907 5.612551 2.290413 1.457192 0.000000 16 C 3.584582 3.746950 1.344467 2.261163 2.290411 17 H 5.726926 6.554897 2.975213 2.083467 1.098026 18 H 4.673406 5.814870 3.021191 2.083994 1.097035 19 O 3.769717 4.713793 2.261162 2.332284 1.457191 20 H 2.502484 4.141159 4.757364 4.797464 4.497046 21 H 4.205785 4.766557 4.423845 4.207807 4.497060 22 H 4.988153 4.188787 1.068136 2.068594 3.261995 23 H 3.214897 3.233093 2.244579 3.322604 3.261993 16 17 18 19 20 16 C 0.000000 17 H 2.975212 0.000000 18 H 3.021186 1.863269 0.000000 19 O 1.406119 2.083466 2.083992 0.000000 20 H 4.424310 5.529999 3.864206 4.208440 0.000000 21 H 4.757515 5.529936 3.864425 4.797931 2.276565 22 H 2.244580 3.880852 3.925273 3.322604 5.318235 23 H 1.068136 3.880851 3.925269 2.068591 4.657314 21 22 23 21 H 0.000000 22 H 4.656469 0.000000 23 H 5.318633 2.898712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567968 0.8629025 0.8311162 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8687197526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569555802561E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 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 0.000805617 -0.000000026 0.000205953 2 6 0.000707756 -0.000001027 0.000150017 3 6 0.000502263 -0.000001474 0.000020996 4 6 0.000503437 0.000001730 0.000021651 5 6 0.000707673 0.000001109 0.000149749 6 6 0.000805266 -0.000000054 0.000205648 7 1 0.000076621 0.000000336 0.000023416 8 1 0.000064058 0.000000379 0.000015329 9 1 0.000044282 0.000002222 -0.000014669 10 1 0.000044371 -0.000002021 -0.000014394 11 1 0.000064014 -0.000000368 0.000015270 12 1 0.000076533 -0.000000349 0.000023336 13 6 -0.000668096 -0.000001082 -0.000069991 14 8 -0.001091811 -0.000000410 -0.000274114 15 6 -0.000722601 -0.000000107 -0.000114427 16 6 -0.000668065 0.000000974 -0.000069902 17 1 -0.000060625 -0.000000014 0.000004613 18 1 -0.000046625 -0.000000007 -0.000015204 19 8 -0.001091823 0.000000296 -0.000274010 20 1 0.000025662 -0.000000049 0.000007017 21 1 0.000025325 -0.000000048 0.000006963 22 1 -0.000051621 0.000000159 -0.000001634 23 1 -0.000051611 -0.000000167 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091823 RMS 0.000317285 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001613684 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50337 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176030 -0.729873 -0.640175 2 6 0 1.594881 -1.420471 0.352370 3 6 0 0.893530 -0.772579 1.508237 4 6 0 0.893215 0.770083 1.509667 5 6 0 1.593879 1.420409 0.354748 6 6 0 2.175463 0.731885 -0.638982 7 1 0 2.676548 -1.221140 -1.471099 8 1 0 1.592642 -2.509388 0.371109 9 1 0 -0.157733 -1.139474 1.515580 10 1 0 -0.158186 1.136527 1.518118 11 1 0 1.590789 2.509292 0.375263 12 1 0 2.675510 1.224897 -1.469155 13 6 0 -1.047782 -0.671560 -1.249128 14 8 0 -1.900816 -1.166189 -0.246780 15 6 0 -2.499887 -0.000484 0.390159 16 6 0 -1.048009 0.672904 -1.248379 17 1 0 -3.576053 -0.000547 0.172304 18 1 0 -2.220868 -0.001022 1.451128 19 8 0 -1.901216 1.166129 -0.245490 20 1 0 1.348503 1.136325 2.453114 21 1 0 1.348581 -1.140377 2.451187 22 1 0 -0.556623 -1.448277 -1.793574 23 1 0 -0.557117 1.450392 -1.791965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.502460 1.499228 0.000000 4 C 2.918442 2.574918 1.542663 0.000000 5 C 2.439771 2.840881 2.574921 1.499230 0.000000 6 C 1.461758 2.439773 2.918444 2.502462 1.341569 7 H 1.087334 2.129502 3.500972 4.003775 3.388756 8 H 2.128312 1.089080 2.190508 3.541249 3.929831 9 H 3.203358 2.122185 1.113472 2.179664 3.311898 10 H 3.686494 3.312167 2.179653 1.113461 2.122203 11 H 3.444678 3.929832 3.541253 2.190508 1.089081 12 H 2.181241 3.388759 4.003776 3.500973 2.129501 13 C 3.281339 3.179518 3.373716 3.668345 3.731906 14 O 4.118957 3.555776 3.323159 3.826339 4.389216 15 C 4.843326 4.334157 3.655340 3.655163 4.333487 16 C 3.568210 3.732222 3.668504 3.374109 3.179363 17 H 5.854785 5.365368 4.728417 4.728295 5.364755 18 H 4.923158 4.216876 3.209055 3.208666 4.216017 19 O 4.513816 4.389833 3.826846 3.323593 3.555366 20 H 3.706202 3.318287 2.178005 1.109735 2.131678 21 H 3.226408 2.131701 1.109731 2.177999 3.318561 22 H 3.051857 3.038885 3.668988 4.234921 4.179630 23 H 3.681069 4.179847 4.235246 3.669749 3.039089 6 7 8 9 10 6 C 0.000000 7 H 2.181240 0.000000 8 H 3.444679 2.495629 0.000000 9 H 3.686180 4.118261 2.500058 0.000000 10 H 3.203550 4.746549 4.204013 2.276003 0.000000 11 H 2.128313 4.301633 5.018682 4.203706 2.499902 12 H 1.087334 2.446037 4.301634 4.746173 4.118427 13 C 3.568087 3.771199 3.602030 2.941895 3.423187 14 O 4.513597 4.738591 3.793445 2.478905 3.384394 15 C 4.842974 5.634693 4.800392 2.837175 2.837014 16 C 3.281100 4.184416 4.441031 3.422977 2.942828 17 H 5.854450 6.579183 5.748845 3.845317 3.845253 18 H 4.922747 5.832048 4.690544 2.357277 2.356515 19 O 4.118582 5.306326 5.108489 3.384805 2.479787 20 H 3.226220 4.766633 4.205422 2.885650 1.773225 21 H 3.706514 4.141780 2.502096 1.773229 2.885352 22 H 3.681098 3.257143 3.229729 3.347384 4.219866 23 H 3.051658 4.206736 4.998020 4.219806 3.348776 11 12 13 14 15 11 H 0.000000 12 H 2.495630 0.000000 13 C 4.440554 4.184239 0.000000 14 O 5.107583 5.306058 1.406068 0.000000 15 C 4.799252 5.634123 2.290462 1.457205 0.000000 16 C 3.601637 3.770680 1.344464 2.261137 2.290460 17 H 5.747759 6.578612 2.977060 2.083452 1.097996 18 H 4.689124 5.831418 3.019460 2.083972 1.097045 19 O 3.792560 4.737850 2.261137 2.332318 1.457204 20 H 2.502239 4.141616 4.766259 4.811348 4.512008 21 H 4.205735 4.767006 4.433360 4.223538 4.511973 22 H 4.997758 4.206874 1.068151 2.068575 3.262066 23 H 3.229806 3.256521 2.244571 3.322592 3.262063 16 17 18 19 20 16 C 0.000000 17 H 2.977059 0.000000 18 H 3.019455 1.863309 0.000000 19 O 1.406065 2.083450 2.083970 0.000000 20 H 4.433855 5.544892 3.877878 4.224218 0.000000 21 H 4.766384 5.544776 3.878042 4.811779 2.276703 22 H 2.244572 3.882983 3.923309 3.322591 5.323911 23 H 1.068152 3.882982 3.923304 2.068572 4.663766 21 22 23 21 H 0.000000 22 H 4.662897 0.000000 23 H 5.324294 2.898669 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580919 0.8549059 0.8234092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3706266168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000418 0.000000 0.000090 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571379578727E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 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 0.000752573 -0.000000721 0.000185444 2 6 0.000625357 0.000000237 0.000110800 3 6 0.000418081 -0.000001677 -0.000019421 4 6 0.000419271 0.000001919 -0.000018739 5 6 0.000625184 -0.000000145 0.000110474 6 6 0.000752163 0.000000641 0.000185102 7 1 0.000073114 0.000000449 0.000022885 8 1 0.000055557 0.000000342 0.000011226 9 1 0.000037639 0.000001926 -0.000017654 10 1 0.000037714 -0.000001721 -0.000017361 11 1 0.000055497 -0.000000329 0.000011157 12 1 0.000073021 -0.000000461 0.000022796 13 6 -0.000570307 -0.000001135 -0.000017910 14 8 -0.000972190 -0.000000078 -0.000215820 15 6 -0.000684288 -0.000000091 -0.000117719 16 6 -0.000570306 0.000001017 -0.000017848 17 1 -0.000057457 -0.000000012 -0.000003053 18 1 -0.000050190 -0.000000007 -0.000012105 19 8 -0.000972244 -0.000000049 -0.000215743 20 1 0.000018883 -0.000000253 0.000003133 21 1 0.000018525 0.000000158 0.000003068 22 1 -0.000042801 0.000000279 0.000003637 23 1 -0.000042798 -0.000000289 0.000003651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972244 RMS 0.000282516 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001686927 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76102 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189095 -0.729873 -0.637023 2 6 0 1.605469 -1.420483 0.354030 3 6 0 0.900355 -0.772579 1.507582 4 6 0 0.900061 0.770089 1.509024 5 6 0 1.604462 1.420422 0.356402 6 6 0 2.188520 0.731884 -0.635837 7 1 0 2.691997 -1.221129 -1.466533 8 1 0 1.603802 -2.509392 0.373102 9 1 0 -0.151076 -1.139082 1.511333 10 1 0 -0.151498 1.136175 1.513933 11 1 0 1.601934 2.509298 0.377242 12 1 0 2.690936 1.224882 -1.464607 13 6 0 -1.057219 -0.671560 -1.249072 14 8 0 -1.913210 -1.166201 -0.249318 15 6 0 -2.511830 -0.000485 0.388057 16 6 0 -1.057447 0.672901 -1.248322 17 1 0 -3.588127 -0.000549 0.170977 18 1 0 -2.231943 -0.001023 1.448803 19 8 0 -1.913611 1.166140 -0.248028 20 1 0 1.352144 1.136366 2.453998 21 1 0 1.352149 -1.140444 2.452070 22 1 0 -0.564674 -1.448259 -1.792322 23 1 0 -0.565168 1.450371 -1.790710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.502400 1.499216 0.000000 4 C 2.918393 2.574921 1.542669 0.000000 5 C 2.439766 2.840907 2.574925 1.499217 0.000000 6 C 1.461757 2.439768 2.918394 2.502402 1.341547 7 H 1.087350 2.129492 3.500934 4.003739 3.388749 8 H 2.128288 1.089077 2.190526 3.541266 3.929850 9 H 3.203012 2.122259 1.113483 2.179410 3.311622 10 H 3.686072 3.311919 2.179398 1.113472 2.122279 11 H 3.444665 3.929851 3.541270 2.190526 1.089078 12 H 2.181240 3.388751 4.003740 3.500935 2.129491 13 C 3.304022 3.196988 3.382520 3.676465 3.746796 14 O 4.143622 3.579077 3.340327 3.841287 4.408121 15 C 4.866363 4.355422 3.673210 3.673058 4.354749 16 C 3.589080 3.747120 3.676602 3.382934 3.196824 17 H 5.878867 5.387314 4.746473 4.746376 5.386698 18 H 4.942415 4.235460 3.226459 3.226095 4.234601 19 O 4.536340 4.408742 3.841770 3.340784 3.578663 20 H 3.706446 3.318360 2.178046 1.109735 2.131727 21 H 3.226693 2.131752 1.109730 2.178039 3.318663 22 H 3.071488 3.052395 3.673176 4.238562 4.189451 23 H 3.697354 4.189675 4.238867 3.673953 3.052586 6 7 8 9 10 6 C 0.000000 7 H 2.181239 0.000000 8 H 3.444666 2.495605 0.000000 9 H 3.685724 4.117946 2.500583 0.000000 10 H 3.203224 4.746106 4.203895 2.275259 0.000000 11 H 2.128288 4.301607 5.018692 4.203556 2.500411 12 H 1.087349 2.446012 4.301609 4.745690 4.118130 13 C 3.588946 3.795516 3.618026 2.942705 3.423804 14 O 4.536112 4.763672 3.815881 2.491134 3.393173 15 C 4.866005 5.657676 4.820090 2.851546 2.851449 16 C 3.303773 4.206341 4.454015 3.423520 2.943708 17 H 5.878525 6.603879 5.769859 3.860846 3.860841 18 H 4.942000 5.850900 4.707652 2.372572 2.371858 19 O 4.143241 5.328737 5.125186 3.393513 2.492076 20 H 3.226485 4.766922 4.205355 2.885472 1.773319 21 H 3.706791 4.142120 2.501891 1.773323 2.885143 22 H 3.697371 3.280798 3.243047 3.343769 4.216792 23 H 3.071279 4.225060 5.006620 4.216661 3.345221 11 12 13 14 15 11 H 0.000000 12 H 2.495607 0.000000 13 C 4.453520 4.206140 0.000000 14 O 5.124266 5.328449 1.406022 0.000000 15 C 4.818939 5.657089 2.290507 1.457219 0.000000 16 C 3.617612 3.794975 1.344461 2.261114 2.290505 17 H 5.768761 6.603290 2.978639 2.083444 1.097970 18 H 4.706226 5.850259 3.017967 2.083950 1.097051 19 O 3.814982 4.762915 2.261114 2.332341 1.457217 20 H 2.502050 4.141939 4.773505 4.824134 4.526680 21 H 4.205701 4.767334 4.441100 4.238011 4.526588 22 H 5.006341 4.225172 1.068168 2.068567 3.262134 23 H 3.243096 3.280153 2.244566 3.322583 3.262131 16 17 18 19 20 16 C 0.000000 17 H 2.978638 0.000000 18 H 3.017962 1.863351 0.000000 19 O 1.406019 2.083442 2.083948 0.000000 20 H 4.441632 5.559769 3.892267 4.238748 0.000000 21 H 4.773602 5.559593 3.892369 4.824525 2.276810 22 H 2.244567 3.884800 3.921628 3.322582 5.327824 23 H 1.068168 3.884799 3.921623 2.068563 4.668215 21 22 23 21 H 0.000000 22 H 4.667315 0.000000 23 H 5.328191 2.898630 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599612 0.8471153 0.8157768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8893301182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573009890165E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 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 0.000701784 -0.000001619 0.000167318 2 6 0.000554507 0.000001704 0.000078401 3 6 0.000343823 -0.000002019 -0.000054154 4 6 0.000345031 0.000002235 -0.000053442 5 6 0.000554245 -0.000001608 0.000078011 6 6 0.000701308 0.000001534 0.000166937 7 1 0.000069425 0.000000606 0.000022506 8 1 0.000048567 0.000000396 0.000008016 9 1 0.000031983 0.000001766 -0.000020530 10 1 0.000032039 -0.000001554 -0.000020222 11 1 0.000048492 -0.000000381 0.000007936 12 1 0.000069324 -0.000000615 0.000022402 13 6 -0.000485100 -0.000001159 0.000025908 14 8 -0.000866053 0.000000366 -0.000166660 15 6 -0.000646018 -0.000000080 -0.000118553 16 6 -0.000485119 0.000001038 0.000025956 17 1 -0.000053948 -0.000000009 -0.000008977 18 1 -0.000052465 -0.000000007 -0.000009800 19 8 -0.000866149 -0.000000491 -0.000166616 20 1 0.000012548 -0.000000455 -0.000000341 21 1 0.000012170 0.000000363 -0.000000425 22 1 -0.000035197 0.000000448 0.000008158 23 1 -0.000035197 -0.000000460 0.000008169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866149 RMS 0.000252423 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002204763 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01867 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202668 -0.729874 -0.633878 2 6 0 1.615929 -1.420494 0.355304 3 6 0 0.906557 -0.772579 1.506222 4 6 0 0.906288 0.770094 1.507679 5 6 0 1.614915 1.420435 0.357669 6 6 0 2.202082 0.731883 -0.632700 7 1 0 2.708406 -1.221120 -1.461688 8 1 0 1.614705 -2.509396 0.374643 9 1 0 -0.145022 -1.138717 1.506000 10 1 0 -0.145410 1.135854 1.508674 11 1 0 1.612815 2.509303 0.378764 12 1 0 2.707316 1.224869 -1.459782 13 6 0 -1.066126 -0.671559 -1.248225 14 8 0 -1.925525 -1.166209 -0.251456 15 6 0 -2.524367 -0.000487 0.385732 16 6 0 -1.066355 0.672898 -1.247473 17 1 0 -3.600573 -0.000551 0.168301 18 1 0 -2.244721 -0.001025 1.446545 19 8 0 -1.925927 1.166146 -0.250165 20 1 0 1.354801 1.136392 2.454346 21 1 0 1.354722 -1.140500 2.452418 22 1 0 -0.571927 -1.448242 -1.790030 23 1 0 -0.572422 1.450353 -1.788415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341529 0.000000 3 C 2.502350 1.499205 0.000000 4 C 2.918351 2.574925 1.542674 0.000000 5 C 2.439763 2.840930 2.574928 1.499206 0.000000 6 C 1.461757 2.439765 2.918352 2.502352 1.341528 7 H 1.087365 2.129487 3.500905 4.003711 3.388744 8 H 2.128265 1.089074 2.190543 3.541283 3.929867 9 H 3.202792 2.122369 1.113497 2.179178 3.311390 10 H 3.685775 3.311721 2.179164 1.113485 2.122391 11 H 3.444653 3.929868 3.541287 2.190543 1.089075 12 H 2.181240 3.388747 4.003712 3.500907 2.129487 13 C 3.326535 3.213352 3.389492 3.682905 3.760760 14 O 4.168766 3.602043 3.356347 3.855255 4.426791 15 C 4.890447 4.377145 3.690917 3.690793 4.376467 16 C 3.609816 3.761094 3.683018 3.389930 3.213176 17 H 5.903643 5.409538 4.764481 4.764412 5.408917 18 H 4.963733 4.255622 3.244905 3.244567 4.254761 19 O 4.559322 4.427419 3.855712 3.356831 3.601623 20 H 3.706609 3.318408 2.178080 1.109737 2.131759 21 H 3.226895 2.131787 1.109733 2.178072 3.318744 22 H 3.090488 3.064301 3.675284 4.240404 4.198118 23 H 3.713147 4.198354 4.240688 3.676081 3.064477 6 7 8 9 10 6 C 0.000000 7 H 2.181239 0.000000 8 H 3.444653 2.495586 0.000000 9 H 3.685387 4.117768 2.501073 0.000000 10 H 3.203029 4.745802 4.203794 2.274573 0.000000 11 H 2.128266 4.301585 5.018701 4.203416 2.500883 12 H 1.087365 2.445990 4.301587 4.745339 4.117973 13 C 3.609668 3.820298 3.632932 2.941500 3.422711 14 O 4.559083 4.789676 3.837887 2.501919 3.400935 15 C 4.890081 5.681973 4.840110 2.865633 2.865607 16 C 3.326275 4.228713 4.466132 3.422341 2.942586 17 H 5.903293 6.629470 5.791028 3.876299 3.876360 18 H 4.963312 5.871960 4.726105 2.388852 2.388192 19 O 4.168378 5.351997 5.141601 3.401196 2.502933 20 H 3.226665 4.767120 4.205293 2.885300 1.773395 21 H 3.706992 4.142365 2.501723 1.773399 2.884934 22 H 3.713150 3.304539 3.254722 3.337944 4.211997 23 H 3.090267 4.243506 5.014175 4.211784 3.339468 11 12 13 14 15 11 H 0.000000 12 H 2.495587 0.000000 13 C 4.465613 4.228482 0.000000 14 O 5.140663 5.351684 1.405984 0.000000 15 C 4.838943 5.681367 2.290550 1.457234 0.000000 16 C 3.632489 3.819730 1.344458 2.261092 2.290547 17 H 5.789912 6.628859 2.979969 2.083444 1.097950 18 H 4.724668 5.871305 3.016701 2.083927 1.097054 19 O 3.836968 4.788900 2.261092 2.332355 1.457232 20 H 2.501899 4.142164 4.778976 4.835688 4.540882 21 H 4.205677 4.767577 4.446928 4.251073 4.540723 22 H 5.013874 4.243586 1.068186 2.068569 3.262201 23 H 3.254735 3.303865 2.244562 3.322578 3.262199 16 17 18 19 20 16 C 0.000000 17 H 2.979969 0.000000 18 H 3.016696 1.863396 0.000000 19 O 1.405980 2.083443 2.083925 0.000000 20 H 4.447503 5.574440 3.907165 4.251876 0.000000 21 H 4.779040 5.574193 3.907195 4.836035 2.276893 22 H 2.244563 3.886330 3.920216 3.322578 5.329854 23 H 1.068187 3.886330 3.920211 2.068566 4.670523 21 22 23 21 H 0.000000 22 H 4.669588 0.000000 23 H 5.330204 2.898595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624217 0.8395630 0.8082525 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4274283966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574474156597E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.51D-08 NDo= 72 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 0.000653825 -0.000002689 0.000151761 2 6 0.000493179 0.000003376 0.000051629 3 6 0.000279155 -0.000002486 -0.000083430 4 6 0.000280376 0.000002665 -0.000082688 5 6 0.000492828 -0.000003283 0.000051166 6 6 0.000653278 0.000002595 0.000151337 7 1 0.000065650 0.000000806 0.000022324 8 1 0.000042711 0.000000509 0.000005478 9 1 0.000027308 0.000001709 -0.000023083 10 1 0.000027338 -0.000001489 -0.000022759 11 1 0.000042620 -0.000000493 0.000005386 12 1 0.000065543 -0.000000812 0.000022203 13 6 -0.000411517 -0.000001158 0.000062178 14 8 -0.000772426 0.000000969 -0.000125810 15 6 -0.000607858 -0.000000069 -0.000117336 16 6 -0.000411547 0.000001046 0.000062223 17 1 -0.000050034 -0.000000006 -0.000013337 18 1 -0.000053624 -0.000000005 -0.000008329 19 8 -0.000772559 -0.000001087 -0.000125793 20 1 0.000006821 -0.000000665 -0.000003497 21 1 0.000006420 0.000000578 -0.000003605 22 1 -0.000028742 0.000000666 0.000011987 23 1 -0.000028747 -0.000000677 0.000011995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772559 RMS 0.000226516 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003035994 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27631 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.216688 -0.729874 -0.630745 2 6 0 1.626235 -1.420503 0.356198 3 6 0 0.912084 -0.772579 1.504139 4 6 0 0.911842 0.770100 1.505613 5 6 0 1.625211 1.420446 0.358553 6 6 0 2.216090 0.731882 -0.629577 7 1 0 2.725709 -1.221111 -1.456567 8 1 0 1.625354 -2.509399 0.375754 9 1 0 -0.139622 -1.138376 1.499524 10 1 0 -0.139972 1.135562 1.502283 11 1 0 1.623436 2.509308 0.379851 12 1 0 2.724584 1.224856 -1.454687 13 6 0 -1.074461 -0.671559 -1.246581 14 8 0 -1.937714 -1.166213 -0.253195 15 6 0 -2.537417 -0.000488 0.383216 16 6 0 -1.074691 0.672896 -1.245828 17 1 0 -3.613319 -0.000553 0.164369 18 1 0 -2.259058 -0.001027 1.444371 19 8 0 -1.938119 1.166148 -0.251904 20 1 0 1.356388 1.136407 2.454150 21 1 0 1.356212 -1.140549 2.452222 22 1 0 -0.578340 -1.448226 -1.786688 23 1 0 -0.578836 1.450334 -1.785071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.502308 1.499195 0.000000 4 C 2.918317 2.574928 1.542679 0.000000 5 C 2.439761 2.840950 2.574931 1.499197 0.000000 6 C 1.461757 2.439763 2.918317 2.502310 1.341513 7 H 1.087381 2.129487 3.500885 4.003691 3.388743 8 H 2.128244 1.089072 2.190560 3.541298 3.929882 9 H 3.202673 2.122508 1.113515 2.178967 3.311196 10 H 3.685581 3.311566 2.178951 1.113502 2.122533 11 H 3.444642 3.929883 3.541303 2.190559 1.089072 12 H 2.181240 3.388746 4.003692 3.500887 2.129487 13 C 3.348779 3.228557 3.394558 3.687594 3.773747 14 O 4.194281 3.624604 3.371131 3.868163 4.445164 15 C 4.915449 4.399224 3.708321 3.708230 4.398537 16 C 3.630326 3.774097 3.687681 3.395024 3.228365 17 H 5.929005 5.431941 4.782288 4.782251 5.431311 18 H 4.986946 4.277211 3.264201 3.263892 4.276345 19 O 4.582668 4.445804 3.868592 3.371646 3.624176 20 H 3.706711 3.318435 2.178108 1.109741 2.131777 21 H 3.227036 2.131808 1.109736 2.178099 3.318811 22 H 3.108764 3.074553 3.675242 4.240384 4.205588 23 H 3.728369 4.205839 4.240647 3.676063 3.074710 6 7 8 9 10 6 C 0.000000 7 H 2.181240 0.000000 8 H 3.444642 2.495569 0.000000 9 H 3.685148 4.117698 2.501540 0.000000 10 H 3.202938 4.745611 4.203711 2.273940 0.000000 11 H 2.128245 4.301565 5.018709 4.203290 2.501327 12 H 1.087380 2.445969 4.301567 4.745092 4.117927 13 C 3.630161 3.845439 3.646729 2.938186 3.419825 14 O 4.582414 4.816496 3.859428 2.511162 3.407602 15 C 4.915073 5.707470 4.860386 2.879297 2.879351 16 C 3.348504 4.251436 4.477362 3.419359 2.939366 17 H 5.928644 6.655860 5.812288 3.891511 3.891646 18 H 4.986518 5.895078 4.745791 2.405954 2.405351 19 O 4.193886 5.376013 5.157707 3.407774 2.512258 20 H 3.226779 4.767247 4.205232 2.885134 1.773456 21 H 3.707138 4.142540 2.501581 1.773459 2.884724 22 H 3.728353 3.328258 3.264737 3.329815 4.205408 23 H 3.108529 4.261990 5.020668 4.205104 3.331423 11 12 13 14 15 11 H 0.000000 12 H 2.495570 0.000000 13 C 4.476812 4.251170 0.000000 14 O 5.156743 5.375669 1.405953 0.000000 15 C 4.859196 5.706839 2.290592 1.457250 0.000000 16 C 3.646249 3.844837 1.344454 2.261073 2.290589 17 H 5.811148 6.655222 2.981078 2.083453 1.097935 18 H 4.744338 5.894405 3.015643 2.083903 1.097057 19 O 3.858480 4.815697 2.261073 2.332362 1.457249 20 H 2.501777 4.142317 4.782591 4.845915 4.554450 21 H 4.205662 4.767758 4.450760 4.262615 4.554214 22 H 5.020338 4.262030 1.068207 2.068582 3.262271 23 H 3.264708 3.327548 2.244559 3.322577 3.262268 16 17 18 19 20 16 C 0.000000 17 H 2.981077 0.000000 18 H 3.015637 1.863446 0.000000 19 O 1.405949 2.083451 2.083902 0.000000 20 H 4.451385 5.588718 3.922354 4.263495 0.000000 21 H 4.782619 5.588390 3.922302 4.846211 2.276957 22 H 2.244560 3.887606 3.919048 3.322577 5.329935 23 H 1.068207 3.887606 3.919042 2.068578 4.670615 21 22 23 21 H 0.000000 22 H 4.669637 0.000000 23 H 5.330267 2.898561 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654792 0.8322775 0.8008685 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9871531150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575796436310E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 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 0.000608881 -0.000003912 0.000138759 2 6 0.000439869 0.000005238 0.000029595 3 6 0.000223584 -0.000003058 -0.000107522 4 6 0.000224815 0.000003189 -0.000106746 5 6 0.000439423 -0.000005149 0.000029047 6 6 0.000608262 0.000003802 0.000138291 7 1 0.000061843 0.000001044 0.000022346 8 1 0.000037732 0.000000660 0.000003463 9 1 0.000023568 0.000001722 -0.000025184 10 1 0.000023563 -0.000001492 -0.000024847 11 1 0.000037625 -0.000000644 0.000003356 12 1 0.000061731 -0.000001045 0.000022205 13 6 -0.000348657 -0.000001133 0.000091472 14 8 -0.000690090 0.000001739 -0.000092331 15 6 -0.000569979 -0.000000057 -0.000114506 16 6 -0.000348707 0.000001040 0.000091509 17 1 -0.000045752 -0.000000005 -0.000016347 18 1 -0.000053851 -0.000000004 -0.000007635 19 8 -0.000690256 -0.000001843 -0.000092334 20 1 0.000001787 -0.000000888 -0.000006383 21 1 0.000001362 0.000000806 -0.000006523 22 1 -0.000023374 0.000000924 0.000015153 23 1 -0.000023380 -0.000000934 0.000015161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690256 RMS 0.000204281 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004182097 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53395 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231092 -0.729876 -0.627627 2 6 0 1.636355 -1.420511 0.356720 3 6 0 0.916909 -0.772578 1.501334 4 6 0 0.916697 0.770105 1.502827 5 6 0 1.635318 1.420455 0.359064 6 6 0 2.230477 0.731881 -0.626470 7 1 0 2.743824 -1.221104 -1.451174 8 1 0 1.635738 -2.509402 0.376456 9 1 0 -0.134898 -1.138058 1.491897 10 1 0 -0.135207 1.135298 1.494753 11 1 0 1.633785 2.509313 0.380524 12 1 0 2.742657 1.224844 -1.449324 13 6 0 -1.082206 -0.671558 -1.244161 14 8 0 -1.949735 -1.166215 -0.254544 15 6 0 -2.550879 -0.000489 0.380547 16 6 0 -1.082437 0.672893 -1.243407 17 1 0 -3.626280 -0.000554 0.159309 18 1 0 -2.274765 -0.001028 1.442290 19 8 0 -1.950143 1.166147 -0.253252 20 1 0 1.356867 1.136411 2.453410 21 1 0 1.356581 -1.140592 2.451481 22 1 0 -0.583904 -1.448210 -1.782323 23 1 0 -0.584403 1.450316 -1.780704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.502274 1.499187 0.000000 4 C 2.918289 2.574931 1.542684 0.000000 5 C 2.439760 2.840967 2.574934 1.499188 0.000000 6 C 1.461757 2.439761 2.918289 2.502277 1.341502 7 H 1.087396 2.129491 3.500871 4.003677 3.388743 8 H 2.128225 1.089070 2.190576 3.541313 3.929895 9 H 3.202640 2.122674 1.113536 2.178775 3.311037 10 H 3.685477 3.311451 2.178757 1.113523 2.122702 11 H 3.444631 3.929896 3.541318 2.190576 1.089070 12 H 2.181242 3.388747 4.003678 3.500874 2.129491 13 C 3.370676 3.242580 3.397706 3.690521 3.785734 14 O 4.220059 3.646691 3.384628 3.879964 4.463180 15 C 4.941220 4.421533 3.725297 3.725239 4.420835 16 C 3.650536 3.786103 3.690579 3.398204 3.242368 17 H 5.954828 5.454409 4.799751 4.799749 5.453767 18 H 5.011837 4.300029 3.284137 3.283860 4.299155 19 O 4.606277 4.463837 3.880363 3.385179 3.646250 20 H 3.706761 3.318444 2.178130 1.109746 2.131783 21 H 3.227129 2.131818 1.109740 2.178120 3.318865 22 H 3.126264 3.083152 3.673053 4.238506 4.211855 23 H 3.742971 4.212125 4.238746 3.673903 3.083287 6 7 8 9 10 6 C 0.000000 7 H 2.181241 0.000000 8 H 3.444632 2.495555 0.000000 9 H 3.684990 4.117718 2.501988 0.000000 10 H 3.202936 4.745518 4.203650 2.273358 0.000000 11 H 2.128226 4.301548 5.018716 4.203177 2.501750 12 H 1.087396 2.445949 4.301550 4.744935 4.117974 13 C 3.650349 3.870835 3.659411 2.932750 3.415140 14 O 4.606004 4.844011 3.880455 2.518825 3.413138 15 C 4.940831 5.734020 4.880822 2.892425 2.892566 16 C 3.370384 4.274420 4.487698 3.414566 2.934039 17 H 5.954453 6.682935 5.833550 3.906334 3.906553 18 H 5.011400 5.920047 4.766547 2.423701 2.423158 19 O 4.219653 5.400678 5.173465 3.413213 2.520014 20 H 3.226841 4.767316 4.205170 2.884975 1.773502 21 H 3.707240 4.142661 2.501459 1.773504 2.884516 22 H 3.742931 3.351867 3.273113 3.319384 4.197031 23 H 3.126012 4.280441 5.026105 4.196624 3.321089 11 12 13 14 15 11 H 0.000000 12 H 2.495557 0.000000 13 C 4.487109 4.274109 0.000000 14 O 5.172468 5.400297 1.405929 0.000000 15 C 4.879602 5.733358 2.290635 1.457268 0.000000 16 C 3.658886 3.870193 1.344451 2.261056 2.290632 17 H 5.832379 6.682264 2.981993 2.083468 1.097922 18 H 4.765072 5.919351 3.014767 2.083878 1.097058 19 O 3.879472 4.843182 2.261056 2.332362 1.457266 20 H 2.501679 4.142410 4.784334 4.854762 4.567250 21 H 4.205652 4.767890 4.452577 4.272581 4.566929 22 H 5.025737 4.280434 1.068228 2.068605 3.262344 23 H 3.273032 3.351116 2.244557 3.322579 3.262341 16 17 18 19 20 16 C 0.000000 17 H 2.981993 0.000000 18 H 3.014761 1.863500 0.000000 19 O 1.405924 2.083466 2.083877 0.000000 20 H 4.453258 5.602440 3.937624 4.273549 0.000000 21 H 4.784321 5.602021 3.937479 4.855003 2.277004 22 H 2.244558 3.888662 3.918095 3.322579 5.328066 23 H 1.068229 3.888662 3.918088 2.068601 4.668488 21 22 23 21 H 0.000000 22 H 4.667462 0.000000 23 H 5.328378 2.898526 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691258 0.8252799 0.7936526 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5700959879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576997322709E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 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 0.000566862 -0.000005246 0.000128139 2 6 0.000393412 0.000007246 0.000011640 3 6 0.000176526 -0.000003706 -0.000126705 4 6 0.000177754 0.000003781 -0.000125904 5 6 0.000392873 -0.000007170 0.000010992 6 6 0.000566164 0.000005118 0.000127625 7 1 0.000058031 0.000001313 0.000022548 8 1 0.000033453 0.000000838 0.000001864 9 1 0.000020683 0.000001777 -0.000026764 10 1 0.000020636 -0.000001541 -0.000026415 11 1 0.000033329 -0.000000822 0.000001742 12 1 0.000057915 -0.000001308 0.000022384 13 6 -0.000295640 -0.000001097 0.000114248 14 8 -0.000617733 0.000002640 -0.000065265 15 6 -0.000532606 -0.000000047 -0.000110470 16 6 -0.000295698 0.000001032 0.000114287 17 1 -0.000041214 -0.000000003 -0.000018233 18 1 -0.000053314 -0.000000004 -0.000007584 19 8 -0.000617928 -0.000002721 -0.000065280 20 1 -0.000002512 -0.000001121 -0.000009012 21 1 -0.000002963 0.000001048 -0.000009189 22 1 -0.000019012 0.000001209 0.000017672 23 1 -0.000019020 -0.000001216 0.000017680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617928 RMS 0.000185188 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005673990 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79160 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245810 -0.729877 -0.624517 2 6 0 1.646262 -1.420518 0.356892 3 6 0 0.921029 -0.772578 1.497833 4 6 0 0.920850 0.770110 1.499348 5 6 0 1.645207 1.420463 0.359220 6 6 0 2.245176 0.731880 -0.623375 7 1 0 2.762658 -1.221099 -1.445512 8 1 0 1.645843 -2.509404 0.376775 9 1 0 -0.130848 -1.137762 1.483158 10 1 0 -0.131113 1.135060 1.486126 11 1 0 1.643843 2.509316 0.380808 12 1 0 2.761441 1.224832 -1.443698 13 6 0 -1.089367 -0.671556 -1.241013 14 8 0 -1.961551 -1.166214 -0.255523 15 6 0 -2.564647 -0.000490 0.377761 16 6 0 -1.089599 0.672890 -1.240258 17 1 0 -3.639364 -0.000555 0.153272 18 1 0 -2.291627 -0.001030 1.440305 19 8 0 -1.961963 1.166145 -0.254232 20 1 0 1.356248 1.136405 2.452136 21 1 0 1.355838 -1.140629 2.450206 22 1 0 -0.588651 -1.448192 -1.776999 23 1 0 -0.589152 1.450297 -1.775378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.502246 1.499179 0.000000 4 C 2.918267 2.574933 1.542689 0.000000 5 C 2.439759 2.840982 2.574937 1.499181 0.000000 6 C 1.461758 2.439761 2.918267 2.502250 1.341493 7 H 1.087411 2.129499 3.500864 4.003669 3.388746 8 H 2.128206 1.089068 2.190592 3.541327 3.929906 9 H 3.202681 2.122863 1.113562 2.178602 3.310910 10 H 3.685453 3.311375 2.178582 1.113547 2.122895 11 H 3.444622 3.929908 3.541332 2.190591 1.089069 12 H 2.181244 3.388750 4.003670 3.500867 2.129499 13 C 3.392178 3.255443 3.398996 3.691741 3.796733 14 O 4.245990 3.668248 3.396833 3.890650 4.480793 15 C 4.967601 4.443948 3.741740 3.741720 4.443233 16 C 3.670402 3.797129 3.691768 3.399529 3.255205 17 H 5.980982 5.476824 4.816747 4.816783 5.476166 18 H 5.038158 4.323852 3.304505 3.304262 4.322967 19 O 4.630051 4.481472 3.891018 3.397425 3.667789 20 H 3.706767 3.318435 2.178147 1.109752 2.131780 21 H 3.227180 2.131819 1.109746 2.178135 3.318908 22 H 3.142985 3.090160 3.668802 4.234844 4.216957 23 H 3.756948 4.217254 4.235060 3.669685 3.090269 6 7 8 9 10 6 C 0.000000 7 H 2.181243 0.000000 8 H 3.444622 2.495544 0.000000 9 H 3.684906 4.117818 2.502421 0.000000 10 H 3.203013 4.745513 4.203611 2.272824 0.000000 11 H 2.128207 4.301533 5.018723 4.203081 2.502155 12 H 1.087411 2.445932 4.301535 4.744858 4.118106 13 C 3.670189 3.896397 3.671007 2.925271 3.408724 14 O 4.629754 4.872088 3.900930 2.524935 3.417558 15 C 4.967196 5.761457 4.901313 2.904938 2.905174 16 C 3.391865 4.297582 4.497159 3.408029 2.926682 17 H 5.980590 6.710568 5.854715 3.920653 3.920963 18 H 5.037709 5.946621 4.788183 2.441917 2.441438 19 O 4.245571 5.425876 5.188843 3.417528 2.526228 20 H 3.226856 4.767334 4.205105 2.884824 1.773533 21 H 3.707305 4.142733 2.501352 1.773535 2.884308 22 H 3.756878 3.375311 3.279920 3.306746 4.186945 23 H 3.142714 4.298814 5.030527 4.186424 3.308562 11 12 13 14 15 11 H 0.000000 12 H 2.495545 0.000000 13 C 4.496520 4.297219 0.000000 14 O 5.187804 5.425450 1.405909 0.000000 15 C 4.900054 5.760758 2.290679 1.457287 0.000000 16 C 3.670426 3.895707 1.344447 2.261041 2.290675 17 H 5.853504 6.709858 2.982743 2.083490 1.097913 18 H 4.786679 5.945898 3.014050 2.083851 1.097060 19 O 3.899901 4.871224 2.261041 2.332359 1.457285 20 H 2.501599 4.142452 4.784256 4.862228 4.579190 21 H 4.205646 4.767979 4.452433 4.280970 4.578772 22 H 5.030112 4.298751 1.068251 2.068636 3.262421 23 H 3.279775 3.374510 2.244554 3.322584 3.262418 16 17 18 19 20 16 C 0.000000 17 H 2.982743 0.000000 18 H 3.014043 1.863559 0.000000 19 O 1.405904 2.083488 2.083850 0.000000 20 H 4.453178 5.615479 3.952790 4.282037 0.000000 21 H 4.784198 5.614956 3.952542 4.862407 2.277035 22 H 2.244556 3.889531 3.917326 3.322584 5.324317 23 H 1.068252 3.889531 3.917319 2.068632 4.664224 21 22 23 21 H 0.000000 22 H 4.663142 0.000000 23 H 5.324608 2.898490 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733388 0.8185806 0.7866254 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1769737490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578093920023E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 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 0.000527495 -0.000006655 0.000119620 2 6 0.000352872 0.000009339 -0.000002753 3 6 0.000137344 -0.000004394 -0.000141246 4 6 0.000138560 0.000004401 -0.000140422 5 6 0.000352238 -0.000009278 -0.000003512 6 6 0.000526715 0.000006503 0.000119058 7 1 0.000054224 0.000001600 0.000022878 8 1 0.000029749 0.000001031 0.000000609 9 1 0.000018547 0.000001852 -0.000027791 10 1 0.000018451 -0.000001609 -0.000027434 11 1 0.000029610 -0.000001015 0.000000469 12 1 0.000054106 -0.000001589 0.000022689 13 6 -0.000251527 -0.000001050 0.000130928 14 8 -0.000554089 0.000003603 -0.000043728 15 6 -0.000495931 -0.000000038 -0.000105556 16 6 -0.000251599 0.000001025 0.000130971 17 1 -0.000036573 -0.000000002 -0.000019204 18 1 -0.000052146 -0.000000003 -0.000007992 19 8 -0.000554303 -0.000003655 -0.000043741 20 1 -0.000006068 -0.000001356 -0.000011368 21 1 -0.000006541 0.000001295 -0.000011588 22 1 -0.000015562 0.000001500 0.000019552 23 1 -0.000015571 -0.000001503 0.000019560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554303 RMS 0.000168706 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007506323 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04925 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260778 -0.729880 -0.621405 2 6 0 1.655940 -1.420524 0.356740 3 6 0 0.924471 -0.772577 1.493682 4 6 0 0.924327 0.770115 1.495220 5 6 0 1.654861 1.420469 0.359050 6 6 0 2.260120 0.731878 -0.620280 7 1 0 2.782108 -1.221094 -1.439585 8 1 0 1.655656 -2.509406 0.376743 9 1 0 -0.127438 -1.137489 1.473389 10 1 0 -0.127656 1.134848 1.476481 11 1 0 1.653600 2.509320 0.380732 12 1 0 2.780832 1.224821 -1.437814 13 6 0 -1.095980 -0.671554 -1.237209 14 8 0 -1.973136 -1.166211 -0.256163 15 6 0 -2.578617 -0.000491 0.374894 16 6 0 -1.096214 0.672888 -1.236453 17 1 0 -3.652486 -0.000556 0.146420 18 1 0 -2.309417 -0.001032 1.438414 19 8 0 -1.973554 1.166141 -0.254871 20 1 0 1.354588 1.136388 2.450356 21 1 0 1.354041 -1.140660 2.448425 22 1 0 -0.592649 -1.448172 -1.770815 23 1 0 -0.593155 1.450278 -1.769191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.502225 1.499172 0.000000 4 C 2.918250 2.574935 1.542693 0.000000 5 C 2.439760 2.840994 2.574939 1.499174 0.000000 6 C 1.461759 2.439762 2.918250 2.502228 1.341486 7 H 1.087426 2.129510 3.500862 4.003666 3.388750 8 H 2.128188 1.089066 2.190607 3.541341 3.929915 9 H 3.202792 2.123075 1.113591 2.178449 3.310814 10 H 3.685505 3.311338 2.178426 1.113575 2.123111 11 H 3.444612 3.929917 3.541346 2.190606 1.089067 12 H 2.181246 3.388754 4.003666 3.500865 2.129509 13 C 3.413274 3.267214 3.398557 3.691370 3.806800 14 O 4.271981 3.689243 3.407790 3.900255 4.497973 15 C 4.994433 4.466351 3.757583 3.757603 4.465614 16 C 3.689911 3.807228 3.691365 3.399129 3.266943 17 H 6.007343 5.499084 4.833185 4.833262 5.498405 18 H 5.065645 4.348451 3.325112 3.324905 4.347550 19 O 4.653902 4.498680 3.900592 3.408426 3.688763 20 H 3.706730 3.318409 2.178158 1.109759 2.131766 21 H 3.227191 2.131810 1.109752 2.178145 3.318940 22 H 3.158977 3.095708 3.662652 4.229539 4.220987 23 H 3.770337 4.221317 4.229730 3.663571 3.095783 6 7 8 9 10 6 C 0.000000 7 H 2.181246 0.000000 8 H 3.444613 2.495534 0.000000 9 H 3.684890 4.117993 2.502841 0.000000 10 H 3.203166 4.745591 4.203595 2.272339 0.000000 11 H 2.128189 4.301519 5.018728 4.203000 2.502541 12 H 1.087426 2.445916 4.301522 4.744854 4.118315 13 C 3.689665 3.922055 3.681581 2.915906 3.400713 14 O 4.653578 4.900597 3.920826 2.529580 3.420924 15 C 4.994008 5.789609 4.921760 2.916802 2.917139 16 C 3.412936 4.320858 4.505795 3.399888 2.917452 17 H 6.006930 6.738630 5.875692 3.934391 3.934798 18 H 5.065180 5.974534 4.810498 2.460446 2.460031 19 O 4.271546 5.451491 5.203820 3.420780 2.530988 20 H 3.226828 4.767302 4.205036 2.884680 1.773550 21 H 3.707335 4.142761 2.501261 1.773551 2.884101 22 H 3.770231 3.398568 3.285285 3.292082 4.175302 23 H 3.158683 4.317091 5.034013 4.174656 3.294021 11 12 13 14 15 11 H 0.000000 12 H 2.495536 0.000000 13 C 4.505095 4.320434 0.000000 14 O 5.202727 5.451013 1.405895 0.000000 15 C 4.920452 5.788868 2.290723 1.457306 0.000000 16 C 3.680930 3.921309 1.344443 2.261028 2.290719 17 H 5.874430 6.737873 2.983353 2.083516 1.097905 18 H 4.808956 5.973779 3.013468 2.083822 1.097062 19 O 3.919740 4.899692 2.261028 2.332352 1.457304 20 H 2.501538 4.142446 4.782475 4.868362 4.590222 21 H 4.205644 4.768028 4.450456 4.287838 4.589697 22 H 5.033541 4.316962 1.068276 2.068675 3.262501 23 H 3.285064 3.397710 2.244551 3.322592 3.262497 16 17 18 19 20 16 C 0.000000 17 H 2.983352 0.000000 18 H 3.013460 1.863622 0.000000 19 O 1.405889 2.083514 2.083821 0.000000 20 H 4.451272 5.627749 3.967705 4.289017 0.000000 21 H 4.782367 5.627112 3.967342 4.868473 2.277049 22 H 2.244553 3.890242 3.916715 3.322591 5.318831 23 H 1.068276 3.890243 3.916706 2.068671 4.657983 21 22 23 21 H 0.000000 22 H 4.656839 0.000000 23 H 5.319099 2.898451 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7780815 0.8121776 0.7797974 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8074817746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000268 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579099938097E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 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 0.000490403 -0.000008089 0.000112854 2 6 0.000317442 0.000011436 -0.000013991 3 6 0.000105391 -0.000005077 -0.000151387 4 6 0.000106572 0.000005008 -0.000150551 5 6 0.000316710 -0.000011398 -0.000014875 6 6 0.000489549 0.000007909 0.000112245 7 1 0.000050422 0.000001893 0.000023270 8 1 0.000026527 0.000001227 -0.000000357 9 1 0.000017037 0.000001926 -0.000028258 10 1 0.000016887 -0.000001677 -0.000027897 11 1 0.000026373 -0.000001211 -0.000000517 12 1 0.000050305 -0.000001875 0.000023053 13 6 -0.000215361 -0.000000990 0.000141903 14 8 -0.000497974 0.000004547 -0.000026921 15 6 -0.000460097 -0.000000028 -0.000100003 16 6 -0.000215440 0.000001017 0.000141959 17 1 -0.000031993 -0.000000002 -0.000019444 18 1 -0.000050452 -0.000000003 -0.000008666 19 8 -0.000498205 -0.000004565 -0.000026918 20 1 -0.000008883 -0.000001585 -0.000013419 21 1 -0.000009376 0.000001537 -0.000013685 22 1 -0.000012914 0.000001773 0.000020797 23 1 -0.000012924 -0.000001773 0.000020807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498205 RMS 0.000154329 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009620301 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30692 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275938 -0.729883 -0.618276 2 6 0 1.665383 -1.420529 0.356302 3 6 0 0.927290 -0.772577 1.488942 4 6 0 0.927183 0.770119 1.490506 5 6 0 1.664275 1.420474 0.358588 6 6 0 2.275253 0.731876 -0.617173 7 1 0 2.802074 -1.221091 -1.433398 8 1 0 1.665179 -2.509409 0.376396 9 1 0 -0.124607 -1.137240 1.462702 10 1 0 -0.124778 1.134662 1.465932 11 1 0 1.663054 2.509322 0.380332 12 1 0 2.800730 1.224810 -1.431677 13 6 0 -1.102106 -0.671551 -1.232841 14 8 0 -1.984479 -1.166206 -0.256499 15 6 0 -2.592694 -0.000492 0.371978 16 6 0 -1.102343 0.672887 -1.232083 17 1 0 -3.665572 -0.000556 0.138919 18 1 0 -2.327913 -0.001034 1.436610 19 8 0 -1.984903 1.166136 -0.255207 20 1 0 1.351983 1.136360 2.448105 21 1 0 1.351286 -1.140685 2.446173 22 1 0 -0.596005 -1.448150 -1.763899 23 1 0 -0.596516 1.450259 -1.762271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.502208 1.499166 0.000000 4 C 2.918237 2.574936 1.542697 0.000000 5 C 2.439761 2.841004 2.574941 1.499168 0.000000 6 C 1.461760 2.439763 2.918237 2.502212 1.341480 7 H 1.087441 2.129523 3.500865 4.003667 3.388756 8 H 2.128171 1.089065 2.190622 3.541353 3.929923 9 H 3.202972 2.123309 1.113623 2.178314 3.310750 10 H 3.685633 3.311337 2.178288 1.113605 2.123348 11 H 3.444604 3.929925 3.541360 2.190621 1.089066 12 H 2.181250 3.388760 4.003667 3.500868 2.129522 13 C 3.433988 3.278008 3.396581 3.689586 3.816029 14 O 4.297955 3.709677 3.417589 3.908857 4.514716 15 C 5.021573 4.488650 3.772800 3.772861 4.487885 16 C 3.709084 3.816499 3.689547 3.397193 3.277697 17 H 6.033805 5.521111 4.849017 4.849137 5.520403 18 H 5.094038 4.373608 3.345798 3.345629 4.372686 19 O 4.677764 4.515459 3.909160 3.418273 3.709169 20 H 3.706649 3.318365 2.178164 1.109767 2.131742 21 H 3.227164 2.131791 1.109759 2.178149 3.318962 22 H 3.174337 3.099982 3.654833 4.222792 4.224077 23 H 3.783218 4.224448 4.222958 3.655791 3.100017 6 7 8 9 10 6 C 0.000000 7 H 2.181249 0.000000 8 H 3.444604 2.495525 0.000000 9 H 3.684942 4.118239 2.503246 0.000000 10 H 3.203390 4.745750 4.203604 2.271904 0.000000 11 H 2.128172 4.301508 5.018733 4.202936 2.502910 12 H 1.087440 2.445902 4.301510 4.744924 4.118599 13 C 3.708801 3.947764 3.691237 2.904879 3.391305 14 O 4.677405 4.929422 3.940147 2.532907 3.423339 15 C 5.021125 5.818314 4.942082 2.928025 2.928467 16 C 3.433620 4.344209 4.513689 3.390338 2.906571 17 H 6.033368 6.767003 5.896409 3.947516 3.948026 18 H 5.093556 6.003520 4.833299 2.479153 2.478804 19 O 4.297502 5.477421 5.218395 3.423076 2.534438 20 H 3.226757 4.767222 4.204962 2.884544 1.773552 21 H 3.707329 4.142744 2.501182 1.773552 2.883893 22 H 3.783070 3.421656 3.289390 3.275643 4.162304 23 H 3.174016 4.335284 5.036678 4.161526 3.277717 11 12 13 14 15 11 H 0.000000 12 H 2.495527 0.000000 13 C 4.512914 4.343713 0.000000 14 O 5.217237 5.476881 1.405884 0.000000 15 C 4.940712 5.817522 2.290768 1.457326 0.000000 16 C 3.690501 3.946952 1.344438 2.261015 2.290764 17 H 5.895085 6.766192 2.983843 2.083547 1.097899 18 H 4.831710 6.002727 3.012999 2.083792 1.097064 19 O 3.938991 4.928468 2.261015 2.332342 1.457324 20 H 2.501494 4.142390 4.779169 4.873261 4.600349 21 H 4.205645 4.768037 4.446837 4.293299 4.599707 22 H 5.036135 4.335077 1.068301 2.068721 3.262584 23 H 3.289075 3.420730 2.244548 3.322601 3.262580 16 17 18 19 20 16 C 0.000000 17 H 2.983843 0.000000 18 H 3.012990 1.863688 0.000000 19 O 1.405878 2.083544 2.083791 0.000000 20 H 4.447730 5.639217 3.982263 4.294599 0.000000 21 H 4.779007 5.638455 3.981774 4.873298 2.277046 22 H 2.244550 3.890820 3.916236 3.322601 5.311810 23 H 1.068301 3.890822 3.916225 2.068716 4.649993 21 22 23 21 H 0.000000 22 H 4.648783 0.000000 23 H 5.312054 2.898410 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833050 0.8060555 0.7731687 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4602648380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000245 0.000000 -0.000119 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580025924527E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 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 0.000455175 -0.000009491 0.000107458 2 6 0.000286408 0.000013461 -0.000022415 3 6 0.000080005 -0.000005719 -0.000157358 4 6 0.000081129 0.000005569 -0.000156522 5 6 0.000285582 -0.000013449 -0.000023437 6 6 0.000454246 0.000009277 0.000106806 7 1 0.000046626 0.000002178 0.000023650 8 1 0.000023713 0.000001417 -0.000001076 9 1 0.000016028 0.000001986 -0.000028175 10 1 0.000015822 -0.000001735 -0.000027818 11 1 0.000023543 -0.000001403 -0.000001257 12 1 0.000046511 -0.000002150 0.000023404 13 6 -0.000186168 -0.000000925 0.000147590 14 8 -0.000448333 0.000005396 -0.000014170 15 6 -0.000425173 -0.000000025 -0.000093971 16 6 -0.000186246 0.000001015 0.000147668 17 1 -0.000027623 -0.000000001 -0.000019100 18 1 -0.000048302 -0.000000004 -0.000009427 19 8 -0.000448575 -0.000005371 -0.000014133 20 1 -0.000010976 -0.000001796 -0.000015129 21 1 -0.000011482 0.000001763 -0.000015442 22 1 -0.000010950 0.000002011 0.000021420 23 1 -0.000010960 -0.000002003 0.000021434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455175 RMS 0.000141589 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011949692 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56461 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291244 -0.729887 -0.615113 2 6 0 1.674605 -1.420534 0.355621 3 6 0 0.929563 -0.772578 1.483692 4 6 0 0.929494 0.770122 1.485282 5 6 0 1.673461 1.420477 0.357879 6 6 0 2.290525 0.731874 -0.614035 7 1 0 2.822461 -1.221091 -1.426955 8 1 0 1.674425 -2.509412 0.375777 9 1 0 -0.122273 -1.137015 1.451234 10 1 0 -0.122397 1.134502 1.454611 11 1 0 1.672218 2.509324 0.379651 12 1 0 2.821038 1.224799 -1.425293 13 6 0 -1.107831 -0.671546 -1.228017 14 8 0 -1.995586 -1.166200 -0.256576 15 6 0 -2.606801 -0.000493 0.369044 16 6 0 -1.108071 0.672887 -1.227256 17 1 0 -3.678564 -0.000557 0.130935 18 1 0 -2.346904 -0.001036 1.434880 19 8 0 -1.996015 1.166131 -0.255282 20 1 0 1.348558 1.136322 2.445431 21 1 0 1.347701 -1.140701 2.443499 22 1 0 -0.598850 -1.448125 -1.756398 23 1 0 -0.599366 1.450240 -1.754763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.502195 1.499160 0.000000 4 C 2.918228 2.574937 1.542701 0.000000 5 C 2.439762 2.841013 2.574942 1.499162 0.000000 6 C 1.461762 2.439765 2.918227 2.502199 1.341476 7 H 1.087455 2.129537 3.500870 4.003671 3.388763 8 H 2.128153 1.089064 2.190636 3.541365 3.929930 9 H 3.203218 2.123564 1.113655 2.178198 3.310718 10 H 3.685833 3.311375 2.178168 1.113637 2.123607 11 H 3.444595 3.929932 3.541372 2.190635 1.089065 12 H 2.181254 3.388768 4.003671 3.500874 2.129536 13 C 3.454383 3.287984 3.393309 3.686610 3.824554 14 O 4.323867 3.729581 3.426364 3.916568 4.531044 15 C 5.048903 4.510780 3.787404 3.787508 4.509981 16 C 3.727980 3.825074 3.686537 3.393963 3.287623 17 H 6.060290 5.542855 4.864237 4.864401 5.542113 18 H 5.123096 4.399126 3.366437 3.366305 4.398178 19 O 4.701590 4.531831 3.916839 3.427096 3.729037 20 H 3.706525 3.318302 2.178164 1.109776 2.131708 21 H 3.227097 2.131762 1.109768 2.178147 3.318971 22 H 3.189206 3.103221 3.645626 4.214848 4.226398 23 H 3.795706 4.226820 4.214989 3.646624 3.103206 6 7 8 9 10 6 C 0.000000 7 H 2.181253 0.000000 8 H 3.444596 2.495517 0.000000 9 H 3.685061 4.118555 2.503638 0.000000 10 H 3.203685 4.745990 4.203636 2.271519 0.000000 11 H 2.128155 4.301497 5.018737 4.202889 2.503261 12 H 1.087455 2.445890 4.301500 4.745066 4.118957 13 C 3.727652 3.973508 3.700115 2.892467 3.380737 14 O 4.701192 4.958465 3.958922 2.535107 3.424942 15 C 5.048426 5.847423 4.962219 2.938656 2.939206 16 C 3.453980 4.367620 4.520953 3.379623 2.894314 17 H 6.059824 6.795590 5.916823 3.960042 3.960657 18 H 5.122593 6.033321 4.856411 2.497939 2.497653 19 O 4.323391 5.503577 5.232588 3.424556 2.536766 20 H 3.226641 4.767091 4.204882 2.884412 1.773537 21 H 3.707286 4.142680 2.501118 1.773536 2.883684 22 H 3.795508 3.444626 3.292458 3.257731 4.148198 23 H 3.188853 4.353431 5.038667 4.147279 3.259950 11 12 13 14 15 11 H 0.000000 12 H 2.495519 0.000000 13 C 4.520088 4.367042 0.000000 14 O 5.231352 5.502966 1.405876 0.000000 15 C 4.960775 5.846573 2.290813 1.457346 0.000000 16 C 3.699278 3.972621 1.344433 2.261004 2.290809 17 H 5.915423 6.794716 2.984233 2.083580 1.097894 18 H 4.854766 6.032486 3.012624 2.083760 1.097067 19 O 3.957681 4.957456 2.261004 2.332331 1.457344 20 H 2.501467 4.142285 4.774563 4.877063 4.609620 21 H 4.205646 4.768004 4.441821 4.297514 4.608853 22 H 5.038040 4.353135 1.068327 2.068771 3.262668 23 H 3.292032 3.443623 2.244544 3.322612 3.262664 16 17 18 19 20 16 C 0.000000 17 H 2.984233 0.000000 18 H 3.012615 1.863757 0.000000 19 O 1.405869 2.083577 2.083759 0.000000 20 H 4.442795 5.649897 3.996403 4.298943 0.000000 21 H 4.774344 5.649002 3.995779 4.877021 2.277024 22 H 2.244546 3.891287 3.915867 3.322612 5.303501 23 H 1.068327 3.891289 3.915855 2.068766 4.640537 21 22 23 21 H 0.000000 22 H 4.639257 0.000000 23 H 5.303721 2.898365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889509 0.8001870 0.7667286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1329976582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000226 0.000000 -0.000138 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580879625003E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 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 0.000421408 -0.000010804 0.000103062 2 6 0.000259124 0.000015330 -0.000028335 3 6 0.000060521 -0.000006284 -0.000159386 4 6 0.000061563 0.000006053 -0.000158576 5 6 0.000258214 -0.000015354 -0.000029497 6 6 0.000420399 0.000010557 0.000102365 7 1 0.000042827 0.000002442 0.000023949 8 1 0.000021243 0.000001593 -0.000001582 9 1 0.000015404 0.000002018 -0.000027571 10 1 0.000015140 -0.000001771 -0.000027224 11 1 0.000021061 -0.000001583 -0.000001786 12 1 0.000042719 -0.000002405 0.000023673 13 6 -0.000162981 -0.000000850 0.000148424 14 8 -0.000404221 0.000006083 -0.000004899 15 6 -0.000391178 -0.000000021 -0.000087551 16 6 -0.000163058 0.000001019 0.000148535 17 1 -0.000023579 0.000000001 -0.000018295 18 1 -0.000045754 -0.000000005 -0.000010122 19 8 -0.000404459 -0.000006021 -0.000004801 20 1 -0.000012377 -0.000001978 -0.000016467 21 1 -0.000012889 0.000001965 -0.000016823 22 1 -0.000009557 0.000002191 0.000021444 23 1 -0.000009569 -0.000002176 0.000021464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421408 RMS 0.000130077 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014403666 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82231 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306659 -0.729893 -0.611896 2 6 0 1.683631 -1.420539 0.354745 3 6 0 0.931385 -0.772578 1.478015 4 6 0 0.931354 0.770125 1.479633 5 6 0 1.682444 1.420479 0.356970 6 6 0 2.305904 0.731871 -0.610846 7 1 0 2.843182 -1.221092 -1.420263 8 1 0 1.683420 -2.509415 0.374935 9 1 0 -0.120336 -1.136816 1.439133 10 1 0 -0.120415 1.134366 1.442667 11 1 0 1.681117 2.509325 0.378734 12 1 0 2.841672 1.224787 -1.418667 13 6 0 -1.113257 -0.671540 -1.222852 14 8 0 -2.006476 -1.166193 -0.256442 15 6 0 -2.620875 -0.000493 0.366114 16 6 0 -1.113500 0.672889 -1.222086 17 1 0 -3.691424 -0.000557 0.122627 18 1 0 -2.366200 -0.001040 1.433214 19 8 0 -2.006912 1.166126 -0.255143 20 1 0 1.344463 1.136274 2.442391 21 1 0 1.343438 -1.140708 2.440460 22 1 0 -0.601336 -1.448096 -1.748471 23 1 0 -0.601857 1.450223 -1.746827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.502185 1.499154 0.000000 4 C 2.918221 2.574938 1.542704 0.000000 5 C 2.439764 2.841020 2.574943 1.499156 0.000000 6 C 1.461765 2.439767 2.918220 2.502190 1.341473 7 H 1.087469 2.129552 3.500878 4.003677 3.388771 8 H 2.128136 1.089063 2.190649 3.541376 3.929936 9 H 3.203532 2.123839 1.113687 2.178099 3.310718 10 H 3.686107 3.311449 2.178066 1.113667 2.123887 11 H 3.444587 3.929938 3.541384 2.190648 1.089064 12 H 2.181259 3.388776 4.003677 3.500882 2.129551 13 C 3.474550 3.297331 3.389019 3.682697 3.832535 14 O 4.349694 3.749017 3.434283 3.923534 4.547007 15 C 5.076330 4.532707 3.801446 3.801593 4.531865 16 C 3.746681 3.833116 3.682591 3.389715 3.296909 17 H 6.086745 5.564301 4.878879 4.879087 5.563516 18 H 5.152603 4.424839 3.386938 3.386844 4.423859 19 O 4.725364 4.547846 3.923774 3.435064 3.748429 20 H 3.706355 3.318221 2.178157 1.109787 2.131663 21 H 3.226987 2.131723 1.109778 2.178138 3.318966 22 H 3.203756 3.105696 3.635350 4.205983 4.228150 23 H 3.807944 4.228632 4.206100 3.636387 3.105619 6 7 8 9 10 6 C 0.000000 7 H 2.181258 0.000000 8 H 3.444588 2.495508 0.000000 9 H 3.685247 4.118943 2.504014 0.000000 10 H 3.204051 4.746310 4.203691 2.271185 0.000000 11 H 2.128137 4.301487 5.018742 4.202859 2.503593 12 H 1.087468 2.445880 4.301491 4.745280 4.119389 13 C 3.746301 3.999299 3.708384 2.878982 3.369276 14 O 4.724920 4.987652 3.977212 2.536406 3.425896 15 C 5.075821 5.876813 4.982141 2.948778 2.949436 16 C 3.474106 4.391101 4.527725 3.368010 2.880987 17 H 6.086245 6.824317 5.936917 3.972020 3.972740 18 H 5.152077 6.063705 4.879685 2.516729 2.516503 19 O 4.349193 5.529894 5.246442 3.425387 2.538196 20 H 3.226479 4.766909 4.204796 2.884285 1.773505 21 H 3.707204 4.142568 2.501068 1.773501 2.883474 22 H 3.807688 3.467558 3.294748 3.238684 4.133250 23 H 3.203366 4.371597 5.040148 4.132187 3.241052 11 12 13 14 15 11 H 0.000000 12 H 2.495510 0.000000 13 C 4.526754 4.390429 0.000000 14 O 5.245113 5.529203 1.405869 0.000000 15 C 4.980611 5.875898 2.290858 1.457367 0.000000 16 C 3.707425 3.998327 1.344429 2.260994 2.290853 17 H 5.935427 6.823371 2.984540 2.083615 1.097889 18 H 4.877974 6.062821 3.012328 2.083726 1.097069 19 O 3.975870 4.986582 2.260994 2.332319 1.457365 20 H 2.501457 4.142129 4.768918 4.879942 4.618124 21 H 4.205649 4.767927 4.435687 4.300680 4.617227 22 H 5.039421 4.371198 1.068353 2.068826 3.262754 23 H 3.294188 3.466468 2.244539 3.322624 3.262750 16 17 18 19 20 16 C 0.000000 17 H 2.984540 0.000000 18 H 3.012317 1.863829 0.000000 19 O 1.405862 2.083612 2.083725 0.000000 20 H 4.436744 5.659846 4.010105 4.302243 0.000000 21 H 4.768640 5.658811 4.009339 4.879816 2.276983 22 H 2.244542 3.891661 3.915588 3.322624 5.294187 23 H 1.068353 3.891663 3.915575 2.068819 4.629932 21 22 23 21 H 0.000000 22 H 4.628582 0.000000 23 H 5.294381 2.898319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949540 0.7945348 0.7604578 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8225432883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581666442804E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 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 0.000388715 -0.000011999 0.000099298 2 6 0.000235019 0.000016992 -0.000032016 3 6 0.000046265 -0.000006747 -0.000157742 4 6 0.000047190 0.000006440 -0.000156977 5 6 0.000234030 -0.000017051 -0.000033333 6 6 0.000387647 0.000011714 0.000098569 7 1 0.000039026 0.000002675 0.000024107 8 1 0.000019067 0.000001749 -0.000001904 9 1 0.000015056 0.000002020 -0.000026487 10 1 0.000014737 -0.000001782 -0.000026159 11 1 0.000018875 -0.000001743 -0.000002132 12 1 0.000038927 -0.000002628 0.000023802 13 6 -0.000144858 -0.000000772 0.000144890 14 8 -0.000364802 0.000006568 0.000001404 15 6 -0.000358080 -0.000000026 -0.000080809 16 6 -0.000144944 0.000001031 0.000145042 17 1 -0.000019946 0.000000002 -0.000017130 18 1 -0.000042854 -0.000000008 -0.000010634 19 8 -0.000365031 -0.000006462 0.000001587 20 1 -0.000013135 -0.000002126 -0.000017412 21 1 -0.000013640 0.000002131 -0.000017805 22 1 -0.000008626 0.000002305 0.000020905 23 1 -0.000008636 -0.000002282 0.000020934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388715 RMS 0.000119452 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016978834 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.08002 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322163 -0.729900 -0.608604 2 6 0 1.692499 -1.420545 0.353726 3 6 0 0.932866 -0.772580 1.472003 4 6 0 0.932870 0.770127 1.473648 5 6 0 1.691260 1.420479 0.355909 6 6 0 2.321365 0.731867 -0.607587 7 1 0 2.864165 -1.221096 -1.413327 8 1 0 1.692206 -2.509420 0.373918 9 1 0 -0.118685 -1.136644 1.426554 10 1 0 -0.118723 1.134255 1.430250 11 1 0 1.689790 2.509325 0.377628 12 1 0 2.862557 1.224776 -1.411807 13 6 0 -1.118499 -0.671532 -1.217467 14 8 0 -2.017183 -1.166184 -0.256145 15 6 0 -2.634873 -0.000494 0.363213 16 6 0 -1.118745 0.672893 -1.216695 17 1 0 -3.704133 -0.000557 0.114146 18 1 0 -2.385628 -0.001046 1.431596 19 8 0 -2.017627 1.166121 -0.254838 20 1 0 1.339861 1.136214 2.439046 21 1 0 1.338664 -1.140704 2.437117 22 1 0 -0.603626 -1.448063 -1.740285 23 1 0 -0.604152 1.450207 -1.738626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 C 2.502178 1.499148 0.000000 4 C 2.918217 2.574938 1.542708 0.000000 5 C 2.439766 2.841025 2.574944 1.499151 0.000000 6 C 1.461768 2.439769 2.918216 2.502183 1.341471 7 H 1.087483 2.129567 3.500887 4.003685 3.388779 8 H 2.128118 1.089062 2.190662 3.541387 3.929940 9 H 3.203912 2.124135 1.113718 2.178018 3.310750 10 H 3.686451 3.311560 2.177980 1.113696 2.124187 11 H 3.444579 3.929943 3.541396 2.190661 1.089063 12 H 2.181265 3.388785 4.003685 3.500892 2.129567 13 C 3.494607 3.306264 3.384014 3.678123 3.840152 14 O 4.375442 3.768075 3.441541 3.929923 4.562674 15 C 5.103789 4.554425 3.815008 3.815195 4.553532 16 C 3.765295 3.840807 3.677987 3.384748 3.305767 17 H 6.113146 5.585463 4.893010 4.893260 5.584627 18 H 5.182369 4.450607 3.407242 3.407185 4.449591 19 O 4.749087 4.563576 3.930133 3.442369 3.767434 20 H 3.706139 3.318121 2.178144 1.109800 2.131606 21 H 3.226833 2.131673 1.109790 2.178123 3.318948 22 H 3.218183 3.107705 3.624345 4.196492 4.229547 23 H 3.820097 4.230102 4.196587 3.625417 3.107553 6 7 8 9 10 6 C 0.000000 7 H 2.181264 0.000000 8 H 3.444580 2.495498 0.000000 9 H 3.685500 4.119399 2.504373 0.000000 10 H 3.204485 4.746707 4.203768 2.270902 0.000000 11 H 2.128119 4.301478 5.018746 4.202846 2.503906 12 H 1.087482 2.445873 4.301482 4.745566 4.119891 13 C 3.764856 4.025170 3.716234 2.864752 3.357204 14 O 4.748590 5.016936 3.995100 2.537054 3.426383 15 C 5.103244 5.906385 5.001843 2.958501 2.959262 16 C 3.494115 4.414683 4.534160 3.355787 2.866917 17 H 6.112607 6.853132 5.956706 3.983534 3.984356 18 H 5.181816 6.094460 4.902994 2.535476 2.535305 19 O 4.374912 5.556329 5.260018 3.425753 2.538971 20 H 3.226270 4.766675 4.204705 2.884161 1.773455 21 H 3.707081 4.142407 2.501033 1.773449 2.883262 22 H 3.819773 3.490557 3.296540 3.218854 4.117740 23 H 3.217750 4.389864 5.041304 4.116533 3.221373 11 12 13 14 15 11 H 0.000000 12 H 2.495501 0.000000 13 C 4.533063 4.413905 0.000000 14 O 5.258582 5.555547 1.405864 0.000000 15 C 5.000211 5.905397 2.290901 1.457387 0.000000 16 C 3.715133 4.024103 1.344425 2.260985 2.290896 17 H 5.955109 6.852108 2.984778 2.083651 1.097885 18 H 4.901208 6.093523 3.012093 2.083691 1.097071 19 O 3.993638 5.015796 2.260985 2.332306 1.457385 20 H 2.501464 4.141921 4.762517 4.882094 4.625981 21 H 4.205650 4.767805 4.428742 4.303025 4.624949 22 H 5.040459 4.389349 1.068379 2.068882 3.262840 23 H 3.295821 3.489370 2.244535 3.322636 3.262835 16 17 18 19 20 16 C 0.000000 17 H 2.984778 0.000000 18 H 3.012081 1.863902 0.000000 19 O 1.405856 2.083648 2.083690 0.000000 20 H 4.429881 5.669152 4.023380 4.304722 0.000000 21 H 4.762178 5.667974 4.022468 4.881880 2.276920 22 H 2.244537 3.891957 3.915383 3.322636 5.284169 23 H 1.068380 3.891961 3.915368 2.068875 4.618520 21 22 23 21 H 0.000000 22 H 4.617104 0.000000 23 H 5.284335 2.898270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012433 0.7890542 0.7543298 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5251564496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582389959862E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 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 0.000356800 -0.000013031 0.000095848 2 6 0.000213567 0.000018388 -0.000033732 3 6 0.000036522 -0.000007090 -0.000152745 4 6 0.000037305 0.000006716 -0.000152052 5 6 0.000212516 -0.000018496 -0.000035205 6 6 0.000355678 0.000012708 0.000095093 7 1 0.000035225 0.000002870 0.000024073 8 1 0.000017141 0.000001880 -0.000002065 9 1 0.000014892 0.000001991 -0.000024981 10 1 0.000014524 -0.000001769 -0.000024682 11 1 0.000016942 -0.000001879 -0.000002316 12 1 0.000035136 -0.000002812 0.000023743 13 6 -0.000130915 -0.000000691 0.000137536 14 8 -0.000329313 0.000006823 0.000005186 15 6 -0.000325854 -0.000000025 -0.000073780 16 6 -0.000130985 0.000001044 0.000137737 17 1 -0.000016769 0.000000002 -0.000015687 18 1 -0.000039652 -0.000000012 -0.000010883 19 8 -0.000329536 -0.000006676 0.000005495 20 1 -0.000013312 -0.000002233 -0.000017960 21 1 -0.000013798 0.000002260 -0.000018381 22 1 -0.000008050 0.000002345 0.000019857 23 1 -0.000008062 -0.000002314 0.000019898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356800 RMS 0.000109450 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019721468 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33775 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337741 -0.729909 -0.605216 2 6 0 1.701259 -1.420551 0.352617 3 6 0 0.934120 -0.772581 1.465748 4 6 0 0.934157 0.770128 1.467418 5 6 0 1.699959 1.420478 0.354751 6 6 0 2.336895 0.731862 -0.604238 7 1 0 2.885344 -1.221104 -1.406156 8 1 0 1.700831 -2.509425 0.372779 9 1 0 -0.117202 -1.136499 1.413653 10 1 0 -0.117206 1.134165 1.417510 11 1 0 1.698286 2.509324 0.376385 12 1 0 2.883628 1.224763 -1.404722 13 6 0 -1.123679 -0.671521 -1.211984 14 8 0 -2.027752 -1.166175 -0.255737 15 6 0 -2.648762 -0.000496 0.360361 16 6 0 -1.123928 0.672900 -1.211202 17 1 0 -3.716685 -0.000556 0.105639 18 1 0 -2.405034 -0.001055 1.430018 19 8 0 -2.028203 1.166117 -0.254417 20 1 0 1.334921 1.136146 2.435462 21 1 0 1.333550 -1.140688 2.433539 22 1 0 -0.605890 -1.448025 -1.732009 23 1 0 -0.606422 1.450195 -1.730329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.502172 1.499142 0.000000 4 C 2.918214 2.574937 1.542710 0.000000 5 C 2.439768 2.841030 2.574944 1.499145 0.000000 6 C 1.461772 2.439771 2.918213 2.502178 1.341469 7 H 1.087495 2.129582 3.500897 4.003693 3.388788 8 H 2.128099 1.089061 2.190675 3.541397 3.929945 9 H 3.204355 2.124449 1.113745 2.177952 3.310813 10 H 3.686863 3.311704 2.177911 1.113722 2.124505 11 H 3.444572 3.929948 3.541407 2.190673 1.089062 12 H 2.181272 3.388794 4.003694 3.500902 2.129582 13 C 3.514684 3.315011 3.378609 3.673178 3.847603 14 O 4.401135 3.786862 3.448350 3.935917 4.578133 15 C 5.131237 4.575948 3.828190 3.828413 4.574995 16 C 3.783945 3.848343 3.673015 3.379375 3.314426 17 H 6.139490 5.606379 4.906720 4.907008 5.605482 18 H 5.212227 4.476315 3.427313 3.427290 4.475257 19 O 4.772781 4.579108 3.936099 3.449218 3.786156 20 H 3.705878 3.318003 2.178124 1.109815 2.131538 21 H 3.226634 2.131611 1.109804 2.178101 3.318914 22 H 3.232695 3.109559 3.612964 4.186679 4.230818 23 H 3.832340 4.231458 4.186755 3.614064 3.109314 6 7 8 9 10 6 C 0.000000 7 H 2.181271 0.000000 8 H 3.444572 2.495487 0.000000 9 H 3.685817 4.119923 2.504714 0.000000 10 H 3.204984 4.747177 4.203864 2.270667 0.000000 11 H 2.128101 4.301470 5.018751 4.202849 2.504199 12 H 1.087494 2.445868 4.301474 4.745922 4.120462 13 C 3.783439 4.051174 3.723872 2.850117 3.344806 14 O 4.772226 5.046285 4.012691 2.537311 3.426589 15 C 5.130650 5.936059 5.021339 2.967949 2.968804 16 C 3.514139 4.438414 4.540424 3.343245 2.852435 17 H 6.138907 6.882009 5.976225 3.994689 3.995603 18 H 5.211645 6.125398 4.926236 2.554148 2.554024 19 O 4.400572 5.582855 5.273394 3.425846 2.539345 20 H 3.226014 4.766389 4.204610 2.884037 1.773386 21 H 3.706916 4.142196 2.501013 1.773378 2.883048 22 H 3.831939 3.513743 3.298130 3.198601 4.101949 23 H 3.232213 4.408328 5.042328 4.100603 3.201265 11 12 13 14 15 11 H 0.000000 12 H 2.495490 0.000000 13 C 4.539182 4.437516 0.000000 14 O 5.271834 5.581972 1.405859 0.000000 15 C 5.019590 5.934991 2.290943 1.457408 0.000000 16 C 3.722603 4.050000 1.344421 2.260976 2.290937 17 H 5.974505 6.880896 2.984963 2.083687 1.097880 18 H 4.924365 6.124404 3.011904 2.083655 1.097073 19 O 4.011089 5.045069 2.260976 2.332293 1.457406 20 H 2.501489 4.141661 4.755652 4.883729 4.633328 21 H 4.205651 4.767635 4.421304 4.304789 4.632161 22 H 5.041345 4.407681 1.068405 2.068939 3.262924 23 H 3.297223 3.512448 2.244530 3.322649 3.262919 16 17 18 19 20 16 C 0.000000 17 H 2.984963 0.000000 18 H 3.011892 1.863976 0.000000 19 O 1.405850 2.083684 2.083654 0.000000 20 H 4.422520 5.677929 4.036261 4.306616 0.000000 21 H 4.755254 5.676609 4.035199 4.883425 2.276836 22 H 2.244533 3.892192 3.915233 3.322648 5.273755 23 H 1.068406 3.892196 3.915217 2.068931 4.606653 21 22 23 21 H 0.000000 22 H 4.605179 0.000000 23 H 5.273895 2.898221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077439 0.7836965 0.7483147 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2367064823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583052479683E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 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 0.000325463 -0.000013871 0.000092420 2 6 0.000194289 0.000019492 -0.000033747 3 6 0.000030537 -0.000007310 -0.000144798 4 6 0.000031152 0.000006880 -0.000144200 5 6 0.000193193 -0.000019645 -0.000035377 6 6 0.000324296 0.000013512 0.000091649 7 1 0.000031436 0.000003018 0.000023815 8 1 0.000015424 0.000001983 -0.000002087 9 1 0.000014833 0.000001933 -0.000023130 10 1 0.000014425 -0.000001733 -0.000022866 11 1 0.000015223 -0.000001989 -0.000002361 12 1 0.000031364 -0.000002953 0.000023464 13 6 -0.000120261 -0.000000601 0.000126972 14 8 -0.000297091 0.000006839 0.000006908 15 6 -0.000294482 -0.000000040 -0.000066497 16 6 -0.000120319 0.000001065 0.000127238 17 1 -0.000014073 0.000000005 -0.000014046 18 1 -0.000036201 -0.000000016 -0.000010819 19 8 -0.000297294 -0.000006657 0.000007361 20 1 -0.000012988 -0.000002299 -0.000018126 21 1 -0.000013444 0.000002346 -0.000018564 22 1 -0.000007735 0.000002309 0.000018369 23 1 -0.000007747 -0.000002271 0.000018422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325463 RMS 0.000099883 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022496718 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59548 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353385 -0.729921 -0.601713 2 6 0 1.709963 -1.420558 0.351471 3 6 0 0.935265 -0.772584 1.459344 4 6 0 0.935331 0.770128 1.461036 5 6 0 1.708593 1.420475 0.353545 6 6 0 2.352486 0.731854 -0.600779 7 1 0 2.906662 -1.221115 -1.398761 8 1 0 1.709354 -2.509433 0.371571 9 1 0 -0.115771 -1.136381 1.400576 10 1 0 -0.115749 1.134095 1.404594 11 1 0 1.706662 2.509322 0.375056 12 1 0 2.904830 1.224749 -1.397423 13 6 0 -1.128921 -0.671507 -1.206526 14 8 0 -2.038231 -1.166166 -0.255269 15 6 0 -2.662520 -0.000499 0.357578 16 6 0 -1.129173 0.672912 -1.205730 17 1 0 -3.729085 -0.000556 0.097251 18 1 0 -2.424272 -0.001068 1.428471 19 8 0 -2.038689 1.166115 -0.253928 20 1 0 1.329806 1.136070 2.431707 21 1 0 1.328267 -1.140659 2.429794 22 1 0 -0.608300 -1.447982 -1.723812 23 1 0 -0.608837 1.450187 -1.722102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.502167 1.499136 0.000000 4 C 2.918211 2.574936 1.542713 0.000000 5 C 2.439770 2.841035 2.574943 1.499139 0.000000 6 C 1.461776 2.439774 2.918211 2.502173 1.341466 7 H 1.087507 2.129597 3.500907 4.003702 3.388797 8 H 2.128079 1.089060 2.190686 3.541407 3.929949 9 H 3.204856 2.124778 1.113768 2.177900 3.310904 10 H 3.687335 3.311879 2.177855 1.113744 2.124838 11 H 3.444564 3.929952 3.541417 2.190684 1.089061 12 H 2.181279 3.388804 4.003703 3.500912 2.129596 13 C 3.534921 3.323807 3.373121 3.668151 3.855087 14 O 4.426808 3.805497 3.454922 3.941702 4.593480 15 C 5.158643 4.597305 3.841102 3.841357 4.596282 16 C 3.802760 3.855928 3.667967 3.373910 3.323117 17 H 6.165790 5.627102 4.920111 4.920431 5.626132 18 H 5.242030 4.501864 3.447127 3.447135 4.500758 19 O 4.796480 4.594537 3.941860 3.455822 3.804713 20 H 3.705574 3.317868 2.178098 1.109832 2.131460 21 H 3.226393 2.131539 1.109821 2.178072 3.318865 22 H 3.247506 3.111574 3.601561 4.176849 4.232193 23 H 3.844854 4.232933 4.176909 3.602680 3.111218 6 7 8 9 10 6 C 0.000000 7 H 2.181278 0.000000 8 H 3.444565 2.495473 0.000000 9 H 3.686193 4.120506 2.505036 0.000000 10 H 3.205542 4.747713 4.203977 2.270479 0.000000 11 H 2.128082 4.301463 5.018756 4.202868 2.504471 12 H 1.087506 2.445865 4.301467 4.746342 4.121093 13 C 3.802177 4.077372 3.731510 2.835412 3.332366 14 O 4.795858 5.075684 4.030098 2.537433 3.426702 15 C 5.158011 5.965771 5.040657 2.977248 2.978186 16 C 3.534315 4.462349 4.546694 3.330669 2.837870 17 H 6.165158 6.910931 5.995526 4.005595 4.006592 18 H 5.241416 6.156348 4.949322 2.572720 2.572634 19 O 4.426206 5.609457 5.286655 3.425855 2.539571 20 H 3.225715 4.766055 4.204510 2.883913 1.773300 21 H 3.706710 4.141936 2.501010 1.773289 2.882832 22 H 3.844365 3.537243 3.299822 3.178283 4.086153 23 H 3.246968 4.427092 5.043418 4.084675 3.181081 11 12 13 14 15 11 H 0.000000 12 H 2.495478 0.000000 13 C 4.545284 4.461320 0.000000 14 O 5.284955 5.608462 1.405853 0.000000 15 C 5.038776 5.964616 2.290982 1.457429 0.000000 16 C 3.730046 4.076082 1.344419 2.260967 2.290976 17 H 5.993664 6.909721 2.985106 2.083723 1.097876 18 H 4.947359 6.155293 3.011749 2.083617 1.097075 19 O 4.028335 5.074386 2.260967 2.332281 1.457427 20 H 2.501530 4.141352 4.748622 4.885060 4.640309 21 H 4.205649 4.767420 4.413694 4.306219 4.639011 22 H 5.042276 4.426297 1.068431 2.068995 3.263007 23 H 3.298693 3.535830 2.244525 3.322660 3.263001 16 17 18 19 20 16 C 0.000000 17 H 2.985107 0.000000 18 H 3.011735 1.864051 0.000000 19 O 1.405843 2.083720 2.083617 0.000000 20 H 4.414979 5.686298 4.048786 4.308167 0.000000 21 H 4.748166 5.684840 4.047575 4.884666 2.276730 22 H 2.244528 3.892378 3.915125 3.322660 5.263261 23 H 1.068432 3.892384 3.915106 2.068987 4.594686 21 22 23 21 H 0.000000 22 H 4.593167 0.000000 23 H 5.263373 2.898170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143776 0.7784123 0.7423813 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9529155249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583655556417E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 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 0.000294608 -0.000014489 0.000088778 2 6 0.000176756 0.000020275 -0.000032351 3 6 0.000027490 -0.000007408 -0.000134418 4 6 0.000027933 0.000006938 -0.000133933 5 6 0.000175630 -0.000020478 -0.000034136 6 6 0.000293417 0.000014096 0.000088008 7 1 0.000027686 0.000003123 0.000023316 8 1 0.000013883 0.000002053 -0.000001993 9 1 0.000014811 0.000001858 -0.000021026 10 1 0.000014373 -0.000001682 -0.000020800 11 1 0.000013682 -0.000002068 -0.000002290 12 1 0.000027629 -0.000003047 0.000022947 13 6 -0.000112021 -0.000000503 0.000113905 14 8 -0.000267547 0.000006622 0.000007033 15 6 -0.000263981 -0.000000051 -0.000059021 16 6 -0.000112083 0.000001072 0.000114219 17 1 -0.000011850 0.000000006 -0.000012271 18 1 -0.000032568 -0.000000021 -0.000010419 19 8 -0.000267724 -0.000006410 0.000007659 20 1 -0.000012264 -0.000002326 -0.000017943 21 1 -0.000012680 0.000002393 -0.000018385 22 1 -0.000007584 0.000002200 0.000016524 23 1 -0.000007596 -0.000002150 0.000016596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294608 RMS 0.000090641 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025305803 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85322 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369091 -0.729935 -0.598079 2 6 0 1.718666 -1.420567 0.350342 3 6 0 0.936414 -0.772586 1.452881 4 6 0 0.936503 0.770128 1.454589 5 6 0 1.717215 1.420470 0.352344 6 6 0 2.368133 0.731845 -0.597196 7 1 0 2.928068 -1.221131 -1.391154 8 1 0 1.717835 -2.509442 0.370351 9 1 0 -0.114281 -1.136288 1.387462 10 1 0 -0.114243 1.134041 1.391634 11 1 0 1.714978 2.509318 0.373693 12 1 0 2.926109 1.224733 -1.389924 13 6 0 -1.134347 -0.671489 -1.201212 14 8 0 -2.048669 -1.166156 -0.254788 15 6 0 -2.676128 -0.000502 0.354889 16 6 0 -1.134601 0.672928 -1.200398 17 1 0 -3.741345 -0.000556 0.089123 18 1 0 -2.443205 -0.001087 1.426955 19 8 0 -2.049132 1.166114 -0.253418 20 1 0 1.324674 1.135988 2.427851 21 1 0 1.322972 -1.140616 2.425954 22 1 0 -0.611023 -1.447934 -1.715862 23 1 0 -0.611563 1.450187 -1.714111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.502163 1.499130 0.000000 4 C 2.918209 2.574934 1.542715 0.000000 5 C 2.439772 2.841039 2.574943 1.499133 0.000000 6 C 1.461780 2.439777 2.918209 2.502169 1.341464 7 H 1.087519 2.129609 3.500916 4.003711 3.388806 8 H 2.128059 1.089059 2.190698 3.541416 3.929953 9 H 3.205407 2.125119 1.113786 2.177860 3.311021 10 H 3.687860 3.312079 2.177811 1.113761 2.125183 11 H 3.444556 3.929956 3.541427 2.190695 1.089059 12 H 2.181288 3.388814 4.003712 3.500922 2.129609 13 C 3.555455 3.332885 3.367861 3.663327 3.862802 14 O 4.452498 3.824097 3.461466 3.947457 4.608810 15 C 5.185986 4.618530 3.853850 3.854129 4.617427 16 C 3.821867 3.863761 3.663128 3.368661 3.332069 17 H 6.192064 5.647689 4.933285 4.933631 5.646634 18 H 5.271638 4.527162 3.466657 3.466693 4.526003 19 O 4.820216 4.609962 3.947595 3.462386 3.823221 20 H 3.705230 3.317718 2.178066 1.109851 2.131372 21 H 3.226112 2.131458 1.109839 2.178037 3.318802 22 H 3.262826 3.114064 3.590486 4.167300 4.233900 23 H 3.857817 4.234756 4.167349 3.591609 3.113572 6 7 8 9 10 6 C 0.000000 7 H 2.181287 0.000000 8 H 3.444557 2.495458 0.000000 9 H 3.686620 4.121141 2.505338 0.000000 10 H 3.206149 4.748305 4.204105 2.270333 0.000000 11 H 2.128062 4.301456 5.018762 4.202899 2.504723 12 H 1.087518 2.445865 4.301460 4.746817 4.121775 13 C 3.821197 4.103828 3.739362 2.820959 3.320151 14 O 4.819521 5.105121 4.047439 2.537662 3.426896 15 C 5.185302 5.995466 5.059834 2.986515 2.987521 16 C 3.554781 4.486550 4.553144 3.318333 2.823541 17 H 6.191378 6.939891 6.014669 4.016362 4.017426 18 H 5.270991 6.187150 4.972174 2.591163 2.591105 19 O 4.451854 5.636125 5.299890 3.425958 2.539886 20 H 3.225375 4.765678 4.204408 2.883789 1.773199 21 H 3.706467 4.141634 2.501021 1.773184 2.882615 22 H 3.857229 3.561185 3.301918 3.158242 4.070616 23 H 3.262224 4.446260 5.044773 4.069017 3.161159 11 12 13 14 15 11 H 0.000000 12 H 2.495464 0.000000 13 C 4.551540 4.485373 0.000000 14 O 5.298031 5.635006 1.405845 0.000000 15 C 5.057802 5.994216 2.291018 1.457450 0.000000 16 C 3.737672 4.102411 1.344417 2.260958 2.291011 17 H 6.012645 6.938577 2.985222 2.083759 1.097870 18 H 4.970108 6.186030 3.011613 2.083580 1.097077 19 O 4.045490 5.103735 2.260958 2.332270 1.457448 20 H 2.501587 4.140999 4.741715 4.886293 4.647063 21 H 4.205646 4.767163 4.406226 4.307550 4.645639 22 H 5.043447 4.445299 1.068456 2.069049 3.263085 23 H 3.300527 3.559642 2.244521 3.322672 3.263079 16 17 18 19 20 16 C 0.000000 17 H 2.985223 0.000000 18 H 3.011598 1.864125 0.000000 19 O 1.405835 2.083755 2.083579 0.000000 20 H 4.407568 5.694377 4.060991 4.309604 0.000000 21 H 4.741206 5.692787 4.059632 4.885808 2.276606 22 H 2.244525 3.892530 3.915042 3.322671 5.252993 23 H 1.068457 3.892536 3.915022 2.069040 4.582967 21 22 23 21 H 0.000000 22 H 4.581421 0.000000 23 H 5.253077 2.898121 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210639 0.7731547 0.7365003 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6696212989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584200472629E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 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 0.000264293 -0.000014879 0.000084761 2 6 0.000160549 0.000020728 -0.000029853 3 6 0.000026516 -0.000007401 -0.000122231 4 6 0.000026789 0.000006902 -0.000121863 5 6 0.000159418 -0.000020986 -0.000031786 6 6 0.000263077 0.000014460 0.000083998 7 1 0.000024014 0.000003178 0.000022573 8 1 0.000012486 0.000002095 -0.000001810 9 1 0.000014773 0.000001771 -0.000018773 10 1 0.000014314 -0.000001624 -0.000018585 11 1 0.000012288 -0.000002117 -0.000002129 12 1 0.000023974 -0.000003092 0.000022189 13 6 -0.000105406 -0.000000416 0.000099122 14 8 -0.000240117 0.000006183 0.000006011 15 6 -0.000234430 -0.000000067 -0.000051392 16 6 -0.000105436 0.000001092 0.000099519 17 1 -0.000010087 0.000000009 -0.000010449 18 1 -0.000028826 -0.000000028 -0.000009687 19 8 -0.000240285 -0.000005950 0.000006818 20 1 -0.000011246 -0.000002315 -0.000017460 21 1 -0.000011621 0.000002401 -0.000017901 22 1 -0.000007510 0.000002025 0.000014421 23 1 -0.000007525 -0.000001970 0.000014505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264293 RMS 0.000081677 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028168537 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11095 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384852 -0.729952 -0.594300 2 6 0 1.727421 -1.420578 0.349277 3 6 0 0.937666 -0.772590 1.446442 4 6 0 0.937772 0.770126 1.448161 5 6 0 1.725877 1.420464 0.351195 6 6 0 2.383829 0.731832 -0.593475 7 1 0 2.949514 -1.221151 -1.383352 8 1 0 1.726335 -2.509453 0.369172 9 1 0 -0.112637 -1.136217 1.374429 10 1 0 -0.112593 1.134001 1.378749 11 1 0 1.723290 2.509313 0.372346 12 1 0 2.947416 1.224715 -1.382243 13 6 0 -1.140069 -0.671467 -1.196159 14 8 0 -2.059106 -1.166146 -0.254335 15 6 0 -2.689561 -0.000508 0.352323 16 6 0 -1.140325 0.672950 -1.195320 17 1 0 -3.753472 -0.000556 0.081396 18 1 0 -2.461695 -0.001112 1.425476 19 8 0 -2.059575 1.166114 -0.252925 20 1 0 1.319663 1.135903 2.423960 21 1 0 1.317803 -1.140560 2.422086 22 1 0 -0.614213 -1.447878 -1.708323 23 1 0 -0.614757 1.450194 -1.706518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.502158 1.499124 0.000000 4 C 2.918206 2.574932 1.542717 0.000000 5 C 2.439775 2.841043 2.574941 1.499127 0.000000 6 C 1.461785 2.439779 2.918207 2.502164 1.341461 7 H 1.087530 2.129621 3.500924 4.003718 3.388816 8 H 2.128038 1.089057 2.190708 3.541425 3.929958 9 H 3.205994 2.125467 1.113798 2.177829 3.311157 10 H 3.688425 3.312301 2.177777 1.113773 2.125535 11 H 3.444548 3.929961 3.541437 2.190705 1.089058 12 H 2.181296 3.388823 4.003720 3.500930 2.129621 13 C 3.576413 3.342461 3.363116 3.658968 3.870934 14 O 4.478237 3.842769 3.468165 3.953343 4.624209 15 C 5.213239 4.639649 3.866521 3.866819 4.638454 16 C 3.841385 3.872029 3.658762 3.363915 3.341497 17 H 6.218329 5.668193 4.946328 4.946693 5.667041 18 H 5.300917 4.552118 3.485867 3.485929 4.550902 19 O 4.844021 4.625469 3.953464 3.469091 3.841784 20 H 3.704854 3.317555 2.178028 1.109872 2.131276 21 H 3.225799 2.131369 1.109859 2.177997 3.318728 22 H 3.278850 3.117325 3.580067 4.158316 4.236157 23 H 3.871398 4.237148 4.158357 3.581178 3.116670 6 7 8 9 10 6 C 0.000000 7 H 2.181295 0.000000 8 H 3.444549 2.495441 0.000000 9 H 3.687085 4.121812 2.505620 0.000000 10 H 3.206794 4.748941 4.204243 2.270222 0.000000 11 H 2.128041 4.301449 5.018768 4.202939 2.504955 12 H 1.087529 2.445867 4.301453 4.747332 4.122495 13 C 3.840617 4.130603 3.747629 2.807051 3.308410 14 O 4.843244 5.134586 4.064824 2.538210 3.427325 15 C 5.212499 6.025089 5.078900 2.995843 2.996903 16 C 3.575660 4.511070 4.559941 3.306485 2.809739 17 H 6.217581 6.968885 6.033710 4.027076 4.028194 18 H 5.300233 6.217651 4.994711 2.609434 2.609395 19 O 4.477546 5.662850 5.313183 3.426308 2.540499 20 H 3.225002 4.765264 4.204302 2.883666 1.773084 21 H 3.706194 4.141296 2.501045 1.773065 2.882396 22 H 3.870695 3.585688 3.304707 3.138801 4.055581 23 H 3.278175 4.465932 5.046583 4.053872 3.141818 11 12 13 14 15 11 H 0.000000 12 H 2.495448 0.000000 13 C 4.558113 4.509730 0.000000 14 O 5.311144 5.661595 1.405834 0.000000 15 C 5.076698 6.023737 2.291050 1.457471 0.000000 16 C 3.745677 4.129045 1.344417 2.260948 2.291043 17 H 6.031502 6.967455 2.985322 2.083793 1.097865 18 H 4.992536 6.216463 3.011485 2.083542 1.097078 19 O 4.062661 5.133104 2.260948 2.332261 1.457469 20 H 2.501658 4.140610 4.735201 4.887614 4.653707 21 H 4.205642 4.766873 4.399191 4.308990 4.652161 22 H 5.045044 4.464783 1.068481 2.069099 3.263160 23 H 3.303010 3.584003 2.244518 3.322681 3.263153 16 17 18 19 20 16 C 0.000000 17 H 2.985323 0.000000 18 H 3.011469 1.864199 0.000000 19 O 1.405824 2.083789 2.083542 0.000000 20 H 4.400574 5.702266 4.072891 4.311134 0.000000 21 H 4.734642 5.700550 4.071385 4.887035 2.276464 22 H 2.244522 3.892658 3.914973 3.322681 5.243240 23 H 1.068481 3.892665 3.914952 2.069090 4.571828 21 22 23 21 H 0.000000 22 H 4.570274 0.000000 23 H 5.243296 2.898073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277227 0.7678835 0.7306476 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3830695249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584688625116E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-08 NDo= 72 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 0.000234671 -0.000015033 0.000080275 2 6 0.000145328 0.000020869 -0.000026599 3 6 0.000026728 -0.000007311 -0.000108964 4 6 0.000026865 0.000006786 -0.000108702 5 6 0.000144206 -0.000021178 -0.000028682 6 6 0.000233437 0.000014597 0.000079525 7 1 0.000020464 0.000003189 0.000021612 8 1 0.000011199 0.000002107 -0.000001558 9 1 0.000014675 0.000001688 -0.000016480 10 1 0.000014201 -0.000001562 -0.000016322 11 1 0.000011008 -0.000002135 -0.000001899 12 1 0.000020443 -0.000003093 0.000021213 13 6 -0.000099588 -0.000000331 0.000083483 14 8 -0.000214383 0.000005558 0.000004343 15 6 -0.000205955 -0.000000090 -0.000043719 16 6 -0.000099623 0.000001103 0.000083938 17 1 -0.000008735 0.000000009 -0.000008644 18 1 -0.000025064 -0.000000034 -0.000008655 19 8 -0.000214534 -0.000005306 0.000005332 20 1 -0.000010059 -0.000002275 -0.000016747 21 1 -0.000010398 0.000002378 -0.000017185 22 1 -0.000007435 0.000001794 0.000012165 23 1 -0.000007452 -0.000001731 0.000012268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234671 RMS 0.000072996 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031139915 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36868 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400662 -0.729973 -0.590366 2 6 0 1.736270 -1.420591 0.348324 3 6 0 0.939098 -0.772593 1.440096 4 6 0 0.939217 0.770124 1.441822 5 6 0 1.734618 1.420455 0.350140 6 6 0 2.399566 0.731817 -0.589608 7 1 0 2.970955 -1.221178 -1.375368 8 1 0 1.734906 -2.509466 0.368085 9 1 0 -0.110764 -1.136166 1.361567 10 1 0 -0.110723 1.133972 1.366035 11 1 0 1.731648 2.509307 0.371061 12 1 0 2.968706 1.224692 -1.374398 13 6 0 -1.146184 -0.671439 -1.191474 14 8 0 -2.069573 -1.166136 -0.253946 15 6 0 -2.702792 -0.000516 0.349911 16 6 0 -1.146442 0.672979 -1.190602 17 1 0 -3.765470 -0.000557 0.074211 18 1 0 -2.479604 -0.001146 1.424049 19 8 0 -2.070048 1.166117 -0.252482 20 1 0 1.314878 1.135816 2.420094 21 1 0 1.312860 -1.140492 2.418251 22 1 0 -0.618010 -1.447815 -1.701349 23 1 0 -0.618557 1.450211 -1.699472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341458 0.000000 3 C 2.502152 1.499117 0.000000 4 C 2.918202 2.574930 1.542718 0.000000 5 C 2.439777 2.841047 2.574940 1.499121 0.000000 6 C 1.461791 2.439782 2.918204 2.502159 1.341457 7 H 1.087540 2.129630 3.500930 4.003724 3.388825 8 H 2.128017 1.089056 2.190719 3.541433 3.929963 9 H 3.206602 2.125816 1.113805 2.177807 3.311303 10 H 3.689018 3.312538 2.177751 1.113778 2.125888 11 H 3.444540 3.929966 3.541446 2.190715 1.089056 12 H 2.181306 3.388833 4.003727 3.500936 2.129631 13 C 3.597899 3.352722 3.359135 3.655304 3.879641 14 O 4.504045 3.861595 3.475162 3.959488 4.639746 15 C 5.240370 4.660675 3.879171 3.879482 4.659374 16 C 3.861412 3.880896 3.655096 3.359920 3.351583 17 H 6.244590 5.688653 4.959298 4.959676 5.687388 18 H 5.329734 4.576637 3.504699 3.504784 4.575358 19 O 4.867912 4.641129 3.959592 3.476082 3.860482 20 H 3.704452 3.317380 2.177987 1.109895 2.131175 21 H 3.225464 2.131274 1.109881 2.177953 3.318647 22 H 3.295749 3.121624 3.570600 4.150149 4.239156 23 H 3.885744 4.240305 4.150185 3.571681 3.120774 6 7 8 9 10 6 C 0.000000 7 H 2.181305 0.000000 8 H 3.444541 2.495422 0.000000 9 H 3.687574 4.122503 2.505885 0.000000 10 H 3.207463 4.749606 4.204390 2.270142 0.000000 11 H 2.128020 4.301443 5.018775 4.202982 2.505165 12 H 1.087539 2.445871 4.301447 4.747872 4.123237 13 C 3.860533 4.157747 3.756493 2.793937 3.297354 14 O 4.867042 5.164062 4.082342 2.539235 3.428109 15 C 5.239568 6.054586 5.097875 3.005289 3.006392 16 C 3.597058 4.535959 4.567234 3.295330 2.796716 17 H 6.243773 6.997901 6.052696 4.037793 4.038953 18 H 5.329011 6.247704 5.016854 2.627467 2.627443 19 O 4.503301 5.689618 5.326602 3.427018 2.541571 20 H 3.224603 4.764822 4.204193 2.883545 1.772958 21 H 3.705900 4.140934 2.501079 1.772937 2.882176 22 H 3.884910 3.610859 3.308455 3.120237 4.041264 23 H 3.294990 4.486197 5.049022 4.039451 3.123338 11 12 13 14 15 11 H 0.000000 12 H 2.495430 0.000000 13 C 4.565148 4.534434 0.000000 14 O 5.324359 5.688209 1.405820 0.000000 15 C 5.095480 6.053120 2.291077 1.457491 0.000000 16 C 3.754236 4.156033 1.344419 2.260938 2.291070 17 H 6.050276 6.996344 2.985415 2.083826 1.097859 18 H 5.014559 6.246444 3.011355 2.083505 1.097080 19 O 4.079933 5.162476 2.260938 2.332254 1.457489 20 H 2.501742 4.140194 4.729314 4.889169 4.660320 21 H 4.205640 4.766562 4.392838 4.310702 4.658653 22 H 5.047236 4.484833 1.068504 2.069143 3.263228 23 H 3.306396 3.609015 2.244517 3.322690 3.263222 16 17 18 19 20 16 C 0.000000 17 H 2.985416 0.000000 18 H 3.011339 1.864272 0.000000 19 O 1.405810 2.083822 2.083505 0.000000 20 H 4.394250 5.710030 4.084469 4.312923 0.000000 21 H 4.728707 5.708189 4.082810 4.888489 2.276310 22 H 2.244521 3.892772 3.914907 3.322690 5.234261 23 H 1.068504 3.892780 3.914884 2.069134 4.561561 21 22 23 21 H 0.000000 22 H 4.560023 0.000000 23 H 5.234288 2.898028 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342781 0.7625686 0.7248066 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0902326248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000192 0.000000 -0.000174 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585121783225E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 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 0.000206008 -0.000014972 0.000075328 2 6 0.000130788 0.000020735 -0.000022946 3 6 0.000027299 -0.000007168 -0.000095391 4 6 0.000027346 0.000006617 -0.000095198 5 6 0.000129700 -0.000021089 -0.000025186 6 6 0.000204734 0.000014525 0.000074587 7 1 0.000017085 0.000003165 0.000020481 8 1 0.000009996 0.000002091 -0.000001270 9 1 0.000014500 0.000001618 -0.000014250 10 1 0.000014001 -0.000001505 -0.000014110 11 1 0.000009814 -0.000002129 -0.000001637 12 1 0.000017084 -0.000003054 0.000020059 13 6 -0.000093920 -0.000000241 0.000067825 14 8 -0.000189982 0.000004784 0.000002489 15 6 -0.000178730 -0.000000113 -0.000036123 16 6 -0.000093941 0.000001106 0.000068343 17 1 -0.000007726 0.000000011 -0.000006923 18 1 -0.000021377 -0.000000039 -0.000007385 19 8 -0.000190127 -0.000004526 0.000003649 20 1 -0.000008818 -0.000002216 -0.000015882 21 1 -0.000009141 0.000002331 -0.000016334 22 1 -0.000007287 0.000001520 0.000009878 23 1 -0.000007307 -0.000001451 0.000009996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206008 RMS 0.000064637 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034321837 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62640 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416512 -0.729999 -0.586268 2 6 0 1.745242 -1.420606 0.347518 3 6 0 0.940757 -0.772596 1.433895 4 6 0 0.940887 0.770122 1.435623 5 6 0 1.743465 1.420445 0.349212 6 6 0 2.415332 0.731797 -0.585590 7 1 0 2.992362 -1.221211 -1.367210 8 1 0 1.743591 -2.509482 0.367135 9 1 0 -0.108619 -1.136127 1.348928 10 1 0 -0.108587 1.133953 1.353556 11 1 0 1.740086 2.509298 0.369874 12 1 0 2.989939 1.224665 -1.366403 13 6 0 -1.152766 -0.671406 -1.187247 14 8 0 -2.080081 -1.166127 -0.253641 15 6 0 -2.715781 -0.000527 0.347696 16 6 0 -1.153026 0.673016 -1.186333 17 1 0 -3.777329 -0.000559 0.067703 18 1 0 -2.496797 -0.001191 1.422700 19 8 0 -2.080561 1.166121 -0.252107 20 1 0 1.310390 1.135727 2.416297 21 1 0 1.308198 -1.140418 2.414497 22 1 0 -0.622526 -1.447744 -1.695077 23 1 0 -0.623076 1.450242 -1.693108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341454 0.000000 3 C 2.502145 1.499110 0.000000 4 C 2.918198 2.574927 1.542719 0.000000 5 C 2.439779 2.841052 2.574938 1.499114 0.000000 6 C 1.461796 2.439785 2.918200 2.502151 1.341453 7 H 1.087549 2.129638 3.500933 4.003728 3.388834 8 H 2.127995 1.089054 2.190729 3.541440 3.929968 9 H 3.207212 2.126159 1.113806 2.177789 3.311451 10 H 3.689628 3.312788 2.177729 1.113778 2.126236 11 H 3.444532 3.929971 3.541454 2.190725 1.089054 12 H 2.181316 3.388842 4.003731 3.500939 2.129639 13 C 3.619994 3.363816 3.356108 3.652511 3.889049 14 O 4.529923 3.880625 3.482543 3.965970 4.655458 15 C 5.267338 4.681597 3.891810 3.892134 4.680175 16 C 3.882027 3.890490 3.652303 3.356867 3.362471 17 H 6.270840 5.709083 4.972208 4.972596 5.707685 18 H 5.357958 4.600614 3.523062 3.523174 4.599265 19 O 4.891892 4.656982 3.966054 3.483446 3.879361 20 H 3.704030 3.317195 2.177943 1.109919 2.131070 21 H 3.225120 2.131178 1.109905 2.177906 3.318567 22 H 3.313664 3.127180 3.562323 4.143003 4.243058 23 H 3.900980 4.244391 4.143034 3.563356 3.126096 6 7 8 9 10 6 C 0.000000 7 H 2.181315 0.000000 8 H 3.444533 2.495401 0.000000 9 H 3.688066 4.123194 2.506133 0.000000 10 H 3.208143 4.750289 4.204546 2.270085 0.000000 11 H 2.127999 4.301436 5.018782 4.203021 2.505353 12 H 1.087548 2.445877 4.301440 4.748412 4.123986 13 C 3.881017 4.185303 3.766101 2.781797 3.287143 14 O 4.890914 5.193530 4.100053 2.540824 3.429321 15 C 5.266463 6.083902 5.116760 3.014854 3.016001 16 C 3.619050 4.561257 4.575145 3.285017 2.784664 17 H 6.269943 7.026926 6.071649 4.048516 4.049717 18 H 5.357192 6.277174 5.038514 2.645168 2.645162 19 O 4.529117 5.716412 5.340193 3.428151 2.543201 20 H 3.224187 4.764359 4.204078 2.883433 1.772827 21 H 3.705599 4.140562 2.501118 1.772803 2.881951 22 H 3.899992 3.636789 3.313385 3.102768 4.027835 23 H 3.312806 4.507135 5.052240 4.025911 3.105946 11 12 13 14 15 11 H 0.000000 12 H 2.495410 0.000000 13 C 4.572756 4.559516 0.000000 14 O 5.337714 5.714825 1.405803 0.000000 15 C 5.114144 6.082307 2.291100 1.457512 0.000000 16 C 3.763484 4.183408 1.344422 2.260927 2.291093 17 H 6.068983 7.025222 2.985509 2.083858 1.097853 18 H 5.036087 6.275833 3.011217 2.083470 1.097082 19 O 4.097356 5.191825 2.260928 2.332248 1.457510 20 H 2.501836 4.139760 4.724235 4.891052 4.666930 21 H 4.205644 4.766244 4.387355 4.312779 4.665129 22 H 5.050162 4.505519 1.068525 2.069181 3.263291 23 H 3.310896 3.634762 2.244517 3.322697 3.263284 16 17 18 19 20 16 C 0.000000 17 H 2.985511 0.000000 18 H 3.011200 1.864344 0.000000 19 O 1.405792 2.083853 2.083470 0.000000 20 H 4.388789 5.717685 4.095667 4.315073 0.000000 21 H 4.723574 5.715707 4.093835 4.890255 2.276147 22 H 2.244521 3.892881 3.914835 3.322697 5.226268 23 H 1.068526 3.892890 3.914811 2.069171 4.552409 21 22 23 21 H 0.000000 22 H 4.550906 0.000000 23 H 5.226258 2.897987 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406645 0.7571929 0.7189702 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7891050827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_IRC.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585502196874E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 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 0.000178581 -0.000014748 0.000070022 2 6 0.000116736 0.000020406 -0.000019244 3 6 0.000027531 -0.000007025 -0.000082245 4 6 0.000027552 0.000006411 -0.000082075 5 6 0.000115692 -0.000020799 -0.000021679 6 6 0.000177250 0.000014299 0.000069282 7 1 0.000013912 0.000003119 0.000019254 8 1 0.000008854 0.000002058 -0.000000970 9 1 0.000014258 0.000001573 -0.000012170 10 1 0.000013709 -0.000001457 -0.000012033 11 1 0.000008680 -0.000002103 -0.000001366 12 1 0.000013932 -0.000002983 0.000018797 13 6 -0.000087866 -0.000000154 0.000052939 14 8 -0.000166669 0.000003923 0.000000839 15 6 -0.000152952 -0.000000138 -0.000028759 16 6 -0.000087887 0.000001099 0.000053508 17 1 -0.000006974 0.000000012 -0.000005341 18 1 -0.000017853 -0.000000046 -0.000005968 19 8 -0.000166820 -0.000003657 0.000002159 20 1 -0.000007632 -0.000002144 -0.000014958 21 1 -0.000007968 0.000002276 -0.000015461 22 1 -0.000007023 0.000001224 0.000007668 23 1 -0.000007043 -0.000001148 0.000007802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178581 RMS 0.000056652 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037925224 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88412 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88412 2 -0.05308 -12.62640 3 -0.05304 -12.36868 4 -0.05299 -12.11095 5 -0.05293 -11.85322 6 -0.05287 -11.59548 7 -0.05281 -11.33775 8 -0.05273 -11.08002 9 -0.05265 -10.82231 10 -0.05257 -10.56461 11 -0.05248 -10.30692 12 -0.05238 -10.04925 13 -0.05227 -9.79160 14 -0.05215 -9.53395 15 -0.05201 -9.27631 16 -0.05187 -9.01867 17 -0.05170 -8.76102 18 -0.05152 -8.50337 19 -0.05132 -8.24571 20 -0.05109 -7.98805 21 -0.05083 -7.73037 22 -0.05053 -7.47269 23 -0.05020 -7.21501 24 -0.04983 -6.95733 25 -0.04940 -6.69965 26 -0.04893 -6.44198 27 -0.04839 -6.18430 28 -0.04778 -5.92662 29 -0.04710 -5.66895 30 -0.04633 -5.41126 31 -0.04546 -5.15358 32 -0.04449 -4.89589 33 -0.04341 -4.63820 34 -0.04219 -4.38050 35 -0.04084 -4.12280 36 -0.03933 -3.86510 37 -0.03766 -3.60739 38 -0.03580 -3.34968 39 -0.03376 -3.09197 40 -0.03152 -2.83426 41 -0.02906 -2.57655 42 -0.02639 -2.31885 43 -0.02349 -2.06115 44 -0.02039 -1.80347 45 -0.01709 -1.54580 46 -0.01364 -1.28813 47 -0.01010 -1.03049 48 -0.00662 -0.77286 49 -0.00344 -0.51524 50 -0.00100 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00521 0.51541 54 -0.01142 0.77310 55 -0.01916 1.03078 56 -0.02783 1.28845 57 -0.03701 1.54613 58 -0.04642 1.80382 59 -0.05581 2.06152 60 -0.06500 2.31922 61 -0.07379 2.57692 62 -0.08197 2.83462 63 -0.08934 3.09231 64 -0.09568 3.34997 65 -0.10077 3.60753 66 -0.10441 3.86474 67 -0.10659 4.12021 68 -0.10764 4.37158 69 -0.10809 4.62533 70 -0.10821 4.85115 71 -0.10824 5.10359 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416512 -0.729999 -0.586268 2 6 0 1.745242 -1.420606 0.347518 3 6 0 0.940757 -0.772596 1.433895 4 6 0 0.940887 0.770122 1.435623 5 6 0 1.743465 1.420445 0.349212 6 6 0 2.415332 0.731797 -0.585590 7 1 0 2.992362 -1.221211 -1.367210 8 1 0 1.743591 -2.509482 0.367135 9 1 0 -0.108619 -1.136127 1.348928 10 1 0 -0.108587 1.133953 1.353556 11 1 0 1.740086 2.509298 0.369874 12 1 0 2.989939 1.224665 -1.366403 13 6 0 -1.152766 -0.671406 -1.187247 14 8 0 -2.080081 -1.166127 -0.253641 15 6 0 -2.715781 -0.000527 0.347696 16 6 0 -1.153026 0.673016 -1.186333 17 1 0 -3.777329 -0.000559 0.067703 18 1 0 -2.496797 -0.001191 1.422700 19 8 0 -2.080561 1.166121 -0.252107 20 1 0 1.310390 1.135727 2.416297 21 1 0 1.308198 -1.140418 2.414497 22 1 0 -0.622526 -1.447744 -1.695077 23 1 0 -0.623076 1.450242 -1.693108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341454 0.000000 3 C 2.502145 1.499110 0.000000 4 C 2.918198 2.574927 1.542719 0.000000 5 C 2.439779 2.841052 2.574938 1.499114 0.000000 6 C 1.461796 2.439785 2.918200 2.502151 1.341453 7 H 1.087549 2.129638 3.500933 4.003728 3.388834 8 H 2.127995 1.089054 2.190729 3.541440 3.929968 9 H 3.207212 2.126159 1.113806 2.177789 3.311451 10 H 3.689628 3.312788 2.177729 1.113778 2.126236 11 H 3.444532 3.929971 3.541454 2.190725 1.089054 12 H 2.181316 3.388842 4.003731 3.500939 2.129639 13 C 3.619994 3.363816 3.356108 3.652511 3.889049 14 O 4.529923 3.880625 3.482543 3.965970 4.655458 15 C 5.267338 4.681597 3.891810 3.892134 4.680175 16 C 3.882027 3.890490 3.652303 3.356867 3.362471 17 H 6.270840 5.709083 4.972208 4.972596 5.707685 18 H 5.357958 4.600614 3.523062 3.523174 4.599265 19 O 4.891892 4.656982 3.966054 3.483446 3.879361 20 H 3.704030 3.317195 2.177943 1.109919 2.131070 21 H 3.225120 2.131178 1.109905 2.177906 3.318567 22 H 3.313664 3.127180 3.562323 4.143003 4.243058 23 H 3.900980 4.244391 4.143034 3.563356 3.126096 6 7 8 9 10 6 C 0.000000 7 H 2.181315 0.000000 8 H 3.444533 2.495401 0.000000 9 H 3.688066 4.123194 2.506133 0.000000 10 H 3.208143 4.750289 4.204546 2.270085 0.000000 11 H 2.127999 4.301436 5.018782 4.203021 2.505353 12 H 1.087548 2.445877 4.301440 4.748412 4.123986 13 C 3.881017 4.185303 3.766101 2.781797 3.287143 14 O 4.890914 5.193530 4.100053 2.540824 3.429321 15 C 5.266463 6.083902 5.116760 3.014854 3.016001 16 C 3.619050 4.561257 4.575145 3.285017 2.784664 17 H 6.269943 7.026926 6.071649 4.048516 4.049717 18 H 5.357192 6.277174 5.038514 2.645168 2.645162 19 O 4.529117 5.716412 5.340193 3.428151 2.543201 20 H 3.224187 4.764359 4.204078 2.883433 1.772827 21 H 3.705599 4.140562 2.501118 1.772803 2.881951 22 H 3.899992 3.636789 3.313385 3.102768 4.027835 23 H 3.312806 4.507135 5.052240 4.025911 3.105946 11 12 13 14 15 11 H 0.000000 12 H 2.495410 0.000000 13 C 4.572756 4.559516 0.000000 14 O 5.337714 5.714825 1.405803 0.000000 15 C 5.114144 6.082307 2.291100 1.457512 0.000000 16 C 3.763484 4.183408 1.344422 2.260927 2.291093 17 H 6.068983 7.025222 2.985509 2.083858 1.097853 18 H 5.036087 6.275833 3.011217 2.083470 1.097082 19 O 4.097356 5.191825 2.260928 2.332248 1.457510 20 H 2.501836 4.139760 4.724235 4.891052 4.666930 21 H 4.205644 4.766244 4.387355 4.312779 4.665129 22 H 5.050162 4.505519 1.068525 2.069181 3.263291 23 H 3.310896 3.634762 2.244517 3.322697 3.263284 16 17 18 19 20 16 C 0.000000 17 H 2.985511 0.000000 18 H 3.011200 1.864344 0.000000 19 O 1.405792 2.083853 2.083470 0.000000 20 H 4.388789 5.717685 4.095667 4.315073 0.000000 21 H 4.723574 5.715707 4.093835 4.890255 2.276147 22 H 2.244521 3.892881 3.914835 3.322697 5.226268 23 H 1.068526 3.892890 3.914811 2.069171 4.552409 21 22 23 21 H 0.000000 22 H 4.550906 0.000000 23 H 5.226258 2.897987 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406645 0.7571929 0.7189702 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.261049 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260985 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120626 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177687 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867350 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851355 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851435 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859818 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.017806 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.403003 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801858 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.017748 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870987 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402985 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862465 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862488 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.808438 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.808445 Mulliken charges: 1 1 C -0.177683 2 C -0.120620 3 C -0.261049 4 C -0.260985 5 C -0.120626 6 C -0.177687 7 H 0.140185 8 H 0.132650 9 H 0.148645 10 H 0.148565 11 H 0.132653 12 H 0.140182 13 C -0.017806 14 O -0.403003 15 C 0.198142 16 C -0.017748 17 H 0.131996 18 H 0.129013 19 O -0.402985 20 H 0.137535 21 H 0.137512 22 H 0.191562 23 H 0.191555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037498 2 C 0.012030 3 C 0.025108 4 C 0.025114 5 C 0.012026 6 C -0.037505 13 C 0.173756 14 O -0.403003 15 C 0.459150 16 C 0.173807 19 O -0.402985 APT charges: 1 1 C -0.177683 2 C -0.120620 3 C -0.261049 4 C -0.260985 5 C -0.120626 6 C -0.177687 7 H 0.140185 8 H 0.132650 9 H 0.148645 10 H 0.148565 11 H 0.132653 12 H 0.140182 13 C -0.017806 14 O -0.403003 15 C 0.198142 16 C -0.017748 17 H 0.131996 18 H 0.129013 19 O -0.402985 20 H 0.137535 21 H 0.137512 22 H 0.191562 23 H 0.191555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037498 2 C 0.012030 3 C 0.025108 4 C 0.025114 5 C 0.012026 6 C -0.037505 13 C 0.173756 14 O -0.403003 15 C 0.459150 16 C 0.173807 19 O -0.402985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= -0.0003 Z= 0.3676 Tot= 0.4612 N-N= 3.617891050827D+02 E-N=-6.474863318854D+02 KE=-3.714476021659D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.003 0.003 77.619 -24.842 0.007 50.933 This type of calculation cannot be archived. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 7 minutes 53.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:10:32 2018.