Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6328. 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 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=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=300,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=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=300,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09387 -1.35486 0.10172 H 0.93433 -2.42876 0.00951 C 2.02318 -0.70382 -0.70222 H 2.61769 -1.24937 -1.42811 C 2.02349 0.70255 -0.70292 H 2.61822 1.2471 -1.4294 C 1.09459 1.35484 0.10042 H 0.93543 2.42869 0.00701 C 0.70301 -0.76972 1.43487 C 0.7032 0.77124 1.43407 H -0.28841 -1.15928 1.74194 H 1.42169 -1.14119 2.19506 H 1.42166 1.14337 2.19414 H -0.28828 1.16137 1.74028 C -0.62824 0.70002 -0.99664 H -0.36797 1.41593 -1.75292 C -0.62827 -0.70077 -0.99604 H -0.36804 -1.41722 -1.75183 O -1.69698 1.16503 -0.19891 O -1.69732 -1.16504 -0.19825 C -2.36143 0.00025 0.35891 H -3.40321 0.0003 0.01146 H -2.21904 0.00056 1.4472 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 = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093865 -1.354856 0.101716 2 1 0 0.934331 -2.428758 0.009513 3 6 0 2.023179 -0.703815 -0.702223 4 1 0 2.617686 -1.249368 -1.428110 5 6 0 2.023491 0.702554 -0.702924 6 1 0 2.618217 1.247100 -1.429396 7 6 0 1.094588 1.354841 0.100416 8 1 0 0.935425 2.428685 0.007011 9 6 0 0.703009 -0.769715 1.434870 10 6 0 0.703198 0.771243 1.434068 11 1 0 -0.288411 -1.159280 1.741939 12 1 0 1.421693 -1.141187 2.195057 13 1 0 1.421656 1.143367 2.194138 14 1 0 -0.288281 1.161365 1.740284 15 6 0 -0.628240 0.700024 -0.996639 16 1 0 -0.367968 1.415931 -1.752915 17 6 0 -0.628270 -0.700765 -0.996037 18 1 0 -0.368035 -1.417216 -1.751829 19 8 0 -1.696978 1.165032 -0.198914 20 8 0 -1.697323 -1.165041 -0.198248 21 6 0 -2.361429 0.000252 0.358910 22 1 0 -3.403212 0.000301 0.011459 23 1 0 -2.219040 0.000557 1.447200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089595 0.000000 3 C 1.390610 2.160460 0.000000 4 H 2.161834 2.508267 1.085347 0.000000 5 C 2.396787 3.391010 1.406369 2.165401 0.000000 6 H 3.382030 4.291604 2.165391 2.496468 1.085353 7 C 2.709697 3.788082 2.396784 3.382030 1.390573 8 H 3.788041 4.857444 3.390985 4.291579 2.160422 9 C 1.507467 2.199449 2.512839 3.477457 2.912286 10 C 2.539307 3.510383 2.912368 3.992518 2.512892 11 H 2.153896 2.471431 3.394823 4.301480 3.845604 12 H 2.129601 2.583014 2.991206 3.816994 3.487096 13 H 3.275179 4.215465 3.487523 4.502927 2.991570 14 H 3.305541 4.168853 3.845463 4.928996 3.394711 15 C 2.897337 3.639127 3.014543 3.810818 2.667949 16 H 3.640587 4.425355 3.363757 4.015401 2.707483 17 C 2.144445 2.537482 2.667680 3.320223 3.014474 18 H 2.361497 2.412820 2.707124 3.007906 3.363484 19 O 3.772137 4.458986 4.193504 5.094760 3.782830 20 O 2.813670 2.926730 3.782705 4.487647 4.193694 21 C 3.720420 4.109039 4.565797 5.435676 4.565988 22 H 4.697691 4.971379 5.518228 6.315477 5.518388 23 H 3.823978 4.232288 4.807555 5.763995 4.807796 6 7 8 9 10 6 H 0.000000 7 C 2.161800 0.000000 8 H 2.508226 1.089586 0.000000 9 C 3.992441 2.539260 3.510351 0.000000 10 C 3.477523 1.507448 2.199440 1.540958 0.000000 11 H 4.929150 3.305766 4.169082 1.108587 2.192029 12 H 4.502471 3.274855 4.215209 1.110127 2.180075 13 H 3.817397 2.129640 2.583019 2.180097 1.110119 14 H 4.301390 2.153817 2.471395 2.192032 1.108600 15 C 3.320550 2.144866 2.537840 3.137609 2.772388 16 H 3.008400 2.361702 2.412850 4.010737 3.423431 17 C 3.810729 2.897579 3.639327 2.772430 3.137678 18 H 4.015002 3.640656 4.425323 3.423659 4.010839 19 O 4.487954 2.813977 2.927246 3.488902 2.929598 20 O 5.094903 3.772767 4.459637 2.930009 3.489434 21 C 5.435949 3.720992 4.109789 3.337861 3.338013 22 H 6.315709 4.698180 4.972006 4.413624 4.413703 23 H 5.764350 3.824662 4.233273 3.021894 3.022185 11 12 13 14 15 11 H 0.000000 12 H 1.769209 0.000000 13 H 2.903618 2.284554 0.000000 14 H 2.320646 2.903890 1.769235 0.000000 15 C 3.327507 4.216540 3.818335 2.796275 0.000000 16 H 4.341894 5.032715 4.342381 3.503369 1.073414 17 C 2.796829 3.818298 4.216662 3.327247 1.400789 18 H 3.504181 4.342491 5.032915 4.341693 2.262902 19 O 3.339670 4.558054 3.931036 2.396858 1.412373 20 O 2.397789 3.931506 4.558540 3.339981 2.293215 21 C 2.748579 4.357331 4.357351 2.748512 2.308926 22 H 3.747156 5.417638 5.417568 3.746959 3.034196 23 H 2.271436 3.888162 3.888264 2.271828 2.998708 16 17 18 19 20 16 H 0.000000 17 C 2.262968 0.000000 18 H 2.833147 1.073427 0.000000 19 O 2.060130 2.293194 3.293272 0.000000 20 O 3.293264 1.412407 2.060149 2.330073 0.000000 21 C 3.230764 2.308928 3.230798 1.452369 1.452367 22 H 3.785463 3.034278 3.785609 2.076557 2.076549 23 H 3.958597 2.998634 3.958546 2.082845 2.082860 21 22 23 21 C 0.000000 22 H 1.098196 0.000000 23 H 1.097565 1.861079 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): 1.8999755 1.0978480 1.0232278 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 383.3663190942 Hartrees. Integral buffers will 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543300776877E-02 A.U. after 18 cycles NFock= 17 Conv=0.41D-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=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-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=2.66D-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 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59960 -0.57202 Alpha occ. eigenvalues -- -0.57094 -0.55799 -0.52433 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47428 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42409 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15054 0.15320 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080736 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870177 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201421 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201373 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857867 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870182 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258257 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857457 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862203 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862205 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857425 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823234 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993093 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823246 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425827 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425849 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871874 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876200 Mulliken charges: 1 1 C -0.080736 2 H 0.129823 3 C -0.201421 4 H 0.142135 5 C -0.201373 6 H 0.142133 7 C -0.080776 8 H 0.129818 9 C -0.258254 10 C -0.258257 11 H 0.142543 12 H 0.137797 13 H 0.137795 14 H 0.142575 15 C 0.006837 16 H 0.176766 17 C 0.006907 18 H 0.176754 19 O -0.425827 20 O -0.425849 21 C 0.208686 22 H 0.128126 23 H 0.123800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049087 3 C -0.059286 5 C -0.059240 7 C 0.049042 9 C 0.022085 10 C 0.022113 15 C 0.183603 17 C 0.183660 19 O -0.425827 20 O -0.425849 21 C 0.460612 APT charges: 1 1 C -0.080736 2 H 0.129823 3 C -0.201421 4 H 0.142135 5 C -0.201373 6 H 0.142133 7 C -0.080776 8 H 0.129818 9 C -0.258254 10 C -0.258257 11 H 0.142543 12 H 0.137797 13 H 0.137795 14 H 0.142575 15 C 0.006837 16 H 0.176766 17 C 0.006907 18 H 0.176754 19 O -0.425827 20 O -0.425849 21 C 0.208686 22 H 0.128126 23 H 0.123800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049087 3 C -0.059286 5 C -0.059240 7 C 0.049042 9 C 0.022085 10 C 0.022113 15 C 0.183603 17 C 0.183660 19 O -0.425827 20 O -0.425849 21 C 0.460612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0689 Y= 0.0003 Z= 0.2339 Tot= 0.2438 N-N= 3.833663190942D+02 E-N=-6.904665488859D+02 KE=-3.754911738285D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.478 -0.009 83.843 -10.187 -0.013 46.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064148 -0.000013546 0.000043087 2 1 -0.000005475 0.000008217 -0.000003803 3 6 0.000006104 -0.000031787 0.000007397 4 1 -0.000003431 -0.000000561 -0.000003509 5 6 0.000014726 0.000024998 0.000001393 6 1 -0.000002712 0.000000499 -0.000003024 7 6 0.000048732 0.000023185 0.000043120 8 1 -0.000003073 -0.000005001 -0.000001612 9 6 -0.000003395 -0.000005107 -0.000018421 10 6 -0.000005902 0.000001569 -0.000026375 11 1 -0.000001815 -0.000000488 0.000001056 12 1 0.000000933 -0.000000432 -0.000002050 13 1 0.000001320 -0.000000191 -0.000003327 14 1 -0.000000277 0.000000909 0.000009202 15 6 -0.000055056 -0.000023874 -0.000019116 16 1 0.000012368 0.000002470 0.000011104 17 6 -0.000062768 0.000018812 -0.000027624 18 1 0.000002623 -0.000005690 0.000007230 19 8 -0.000009581 0.000006665 -0.000015144 20 8 0.000004984 0.000004166 -0.000008801 21 6 -0.000003617 -0.000004353 0.000009499 22 1 -0.000001186 -0.000000846 0.000001468 23 1 0.000002350 0.000000386 -0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064148 RMS 0.000018766 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 1.096762 -1.351093 0.114673 2 1 0 0.953433 -2.427859 0.027709 3 6 0 2.044874 -0.698116 -0.685418 4 1 0 2.645102 -1.252015 -1.400349 5 6 0 2.045183 0.696871 -0.686113 6 1 0 2.645633 1.249771 -1.401639 7 6 0 1.097491 1.351099 0.113381 8 1 0 0.954518 2.427802 0.025203 9 6 0 0.723026 -0.769825 1.455162 10 6 0 0.723215 0.771373 1.454361 11 1 0 -0.268171 -1.158765 1.765140 12 1 0 1.443469 -1.141998 2.212324 13 1 0 1.443431 1.144193 2.211410 14 1 0 -0.268043 1.160872 1.763486 15 6 0 -0.595006 0.707215 -0.967210 16 1 0 -0.364399 1.409181 -1.748111 17 6 0 -0.595032 -0.707933 -0.966595 18 1 0 -0.364459 -1.410455 -1.747026 19 8 0 -1.677224 1.164695 -0.180071 20 8 0 -1.677571 -1.164685 -0.179405 21 6 0 -2.340876 0.000261 0.377766 22 1 0 -3.382696 0.000312 0.030264 23 1 0 -2.199163 0.000567 1.466219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089739 0.000000 3 C 1.401941 2.166057 0.000000 4 H 2.168516 2.506731 1.085451 0.000000 5 C 2.394768 3.386059 1.394987 2.160600 0.000000 6 H 3.385660 4.293197 2.160590 2.501786 1.085457 7 C 2.702193 3.782673 2.394764 3.385658 1.401900 8 H 3.782630 4.855662 3.386033 4.293172 2.166020 9 C 1.508132 2.199952 2.516844 3.475747 2.912791 10 C 2.537550 3.510473 2.912873 3.992131 2.516898 11 H 2.150366 2.474183 3.401118 4.303042 3.847548 12 H 2.136368 2.581883 2.992596 3.808862 3.484887 13 H 3.277642 4.215235 3.485319 4.497846 2.992965 14 H 3.300189 4.169403 3.847409 4.931358 3.401007 15 C 2.875619 3.635412 3.003885 3.811101 2.655131 16 H 3.636491 4.428667 3.372626 4.032368 2.727876 17 C 2.108308 2.518835 2.654855 3.314005 3.003811 18 H 2.367407 2.433441 2.727512 3.033602 3.372349 19 O 3.756470 4.457575 4.192786 5.100202 3.785664 20 O 2.796096 2.925865 3.785542 4.492641 4.192975 21 C 3.703070 4.107405 4.566496 5.439656 4.566685 22 H 4.679633 4.969712 5.518923 6.320547 5.519081 23 H 3.810090 4.231480 4.809318 5.766547 4.809557 6 7 8 9 10 6 H 0.000000 7 C 2.168478 0.000000 8 H 2.506692 1.089728 0.000000 9 C 3.992054 2.537502 3.510440 0.000000 10 C 3.475815 1.508108 2.199944 1.541198 0.000000 11 H 4.931509 3.300417 4.169630 1.108978 2.191999 12 H 4.497387 3.277315 4.214979 1.109435 2.180427 13 H 3.809272 2.136400 2.581896 2.180450 1.109428 14 H 4.302956 2.150283 2.474146 2.192002 1.108991 15 C 3.314339 2.108747 2.519193 3.128377 2.757867 16 H 3.034097 2.367625 2.433469 4.023868 3.441733 17 C 3.811008 2.875865 3.635603 2.757900 3.128442 18 H 4.031966 3.636564 4.428625 3.441953 4.023964 19 O 4.492946 2.796409 2.926371 3.489635 2.930559 20 O 5.100347 3.757108 4.458219 2.930971 3.490169 21 C 5.439929 3.703651 4.108148 3.337860 3.338012 22 H 6.320779 4.680129 4.970328 4.413660 4.413739 23 H 5.766903 3.810779 4.232459 3.022055 3.022346 11 12 13 14 15 11 H 0.000000 12 H 1.769171 0.000000 13 H 2.903852 2.286192 0.000000 14 H 2.319637 2.904125 1.769198 0.000000 15 C 3.324822 4.205284 3.801290 2.787367 0.000000 16 H 4.352761 5.045983 4.360765 3.521683 1.075054 17 C 2.787913 3.801240 4.205403 3.324560 1.415149 18 H 3.522489 4.360864 5.046178 4.352553 2.268434 19 O 3.341817 4.558850 3.931678 2.400670 1.414239 20 O 2.401603 3.932146 4.559339 3.342126 2.301432 21 C 2.750318 4.357938 4.357959 2.750249 2.314477 22 H 3.748802 5.418314 5.418244 3.748602 3.043991 23 H 2.272033 3.889845 3.889947 2.272421 2.999041 16 17 18 19 20 16 H 0.000000 17 C 2.268509 0.000000 18 H 2.819637 1.075070 0.000000 19 O 2.059620 2.301412 3.287872 0.000000 20 O 3.287863 1.414277 2.059636 2.329380 0.000000 21 C 3.226588 2.314480 3.226622 1.451731 1.451727 22 H 3.775930 3.044078 3.776080 2.075732 2.075723 23 H 3.960110 2.998965 3.960059 2.082759 2.082774 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.097640 1.860838 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): 1.9036828 1.1009935 1.0259063 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 383.5238744742 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.036830 0.000018 0.036616 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.668533535770E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-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=8.53D-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=8.14D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.94D-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=1.99D-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 -0.014965208 0.002729427 -0.005147366 2 1 0.000061375 0.000079442 -0.000033912 3 6 0.002454054 0.005204389 -0.002764322 4 1 0.000572535 -0.000175684 0.000658975 5 6 0.002460182 -0.005214888 -0.002764725 6 1 0.000573338 0.000176025 0.000659181 7 6 -0.014976328 -0.002718003 -0.005140459 8 1 0.000063127 -0.000076319 -0.000032007 9 6 0.000555816 -0.000129257 0.000727667 10 6 0.000553306 0.000125964 0.000720690 11 1 0.000057610 0.000039043 0.000223493 12 1 0.000129518 -0.000049644 -0.000125998 13 1 0.000129859 0.000048769 -0.000126972 14 1 0.000058994 -0.000038466 0.000231728 15 6 0.011827384 0.007568368 0.008236034 16 1 -0.001230562 -0.000753509 -0.000846147 17 6 0.011822639 -0.007570773 0.008239932 18 1 -0.001239580 0.000749740 -0.000850195 19 8 0.000096966 -0.000424096 -0.000665861 20 8 0.000109868 0.000434791 -0.000660115 21 6 0.000793855 -0.000004892 -0.000457051 22 1 0.000076250 -0.000000788 -0.000052976 23 1 0.000015003 0.000000360 -0.000029593 ------------------------------------------------------------------- Cartesian Forces: Max 0.014976328 RMS 0.004062662 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 = 0.000015063 at pt 45 Maximum DWI gradient std dev = 0.024409928 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.25776 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079925 -1.347927 0.108704 2 1 0 0.954536 -2.427474 0.027462 3 6 0 2.047565 -0.692297 -0.688445 4 1 0 2.653367 -1.254836 -1.391712 5 6 0 2.047875 0.691045 -0.689134 6 1 0 2.653912 1.252594 -1.392997 7 6 0 1.080644 1.347942 0.107416 8 1 0 0.955639 2.427433 0.024976 9 6 0 0.723695 -0.769967 1.456024 10 6 0 0.723883 0.771511 1.455220 11 1 0 -0.267564 -1.158152 1.768201 12 1 0 1.445161 -1.142693 2.210855 13 1 0 1.445149 1.144874 2.209922 14 1 0 -0.267411 1.160264 1.766630 15 6 0 -0.581671 0.715431 -0.957690 16 1 0 -0.380509 1.401294 -1.762254 17 6 0 -0.581705 -0.716152 -0.957074 18 1 0 -0.380664 -1.402596 -1.761207 19 8 0 -1.677209 1.164351 -0.180624 20 8 0 -1.677545 -1.164333 -0.179949 21 6 0 -2.339971 0.000257 0.377234 22 1 0 -3.381763 0.000301 0.029536 23 1 0 -2.198993 0.000571 1.465855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 C 1.414788 2.172113 0.000000 4 H 2.176151 2.505028 1.085371 0.000000 5 C 2.393926 3.381429 1.383342 2.155618 0.000000 6 H 3.390465 4.295171 2.155610 2.507430 1.085376 7 C 2.695869 3.778368 2.393931 3.390471 1.414759 8 H 3.778334 4.854908 3.381418 4.295159 2.172090 9 C 1.508712 2.200320 2.521391 3.473951 2.913711 10 C 2.536117 3.510726 2.913789 3.991743 2.521445 11 H 2.146083 2.476869 3.407632 4.304211 3.849582 12 H 2.143492 2.580422 2.995278 3.801424 3.483647 13 H 3.280635 4.214914 3.484054 4.493346 2.995624 14 H 3.294701 4.170098 3.849479 4.933434 3.407564 15 C 2.855791 3.634324 2.994507 3.812585 2.643337 16 H 3.632020 4.432256 3.381084 4.049288 2.748288 17 C 2.072688 2.501593 2.643064 3.308290 2.994442 18 H 2.373368 2.456109 2.748024 3.060018 3.380898 19 O 3.741261 4.457644 4.192727 5.106182 3.789307 20 O 2.778608 2.926840 3.789172 4.498151 4.192905 21 C 3.685837 4.107310 4.567907 5.444066 4.568098 22 H 4.661614 4.969666 5.520217 6.325987 5.520379 23 H 3.796262 4.231917 4.811894 5.769500 4.812132 6 7 8 9 10 6 H 0.000000 7 C 2.176122 0.000000 8 H 2.505000 1.089828 0.000000 9 C 3.991668 2.536078 3.510707 0.000000 10 C 3.474017 1.508683 2.200316 1.541477 0.000000 11 H 4.933548 3.294901 4.170310 1.109386 2.191922 12 H 4.492909 3.280334 4.214677 1.108697 2.180689 13 H 3.801807 2.143509 2.580420 2.180704 1.108693 14 H 4.304172 2.146034 2.476879 2.191929 1.109400 15 C 3.308631 2.073116 2.501981 3.120321 2.744039 16 H 3.060421 2.373495 2.456103 4.036205 3.459544 17 C 3.812507 2.856051 3.634553 2.744086 3.120395 18 H 4.048983 3.632166 4.432299 3.459827 4.036355 19 O 4.498472 2.778925 2.927377 3.490636 2.931817 20 O 5.106324 3.741886 4.458300 2.932215 3.491149 21 C 5.444349 3.686416 4.108079 3.338126 3.338276 22 H 6.326233 4.662111 4.970317 4.413952 4.414031 23 H 5.769860 3.796943 4.232906 3.022570 3.022857 11 12 13 14 15 11 H 0.000000 12 H 1.769070 0.000000 13 H 2.903865 2.287567 0.000000 14 H 2.318416 2.904109 1.769069 0.000000 15 C 3.322568 4.195278 3.784995 2.778228 0.000000 16 H 4.362067 5.058709 4.379150 3.538913 1.076196 17 C 2.778700 3.784957 4.195404 3.322391 1.431584 18 H 3.539670 4.379322 5.058958 4.361961 2.274221 19 O 3.343507 4.559695 3.932455 2.404026 1.416179 20 O 2.404864 3.932900 4.560168 3.343860 2.310700 21 C 2.751649 4.358409 4.358443 2.751643 2.320585 22 H 3.750094 5.418837 5.418783 3.749960 3.053938 23 H 2.272547 3.891264 3.891380 2.272963 3.000054 16 17 18 19 20 16 H 0.000000 17 C 2.274285 0.000000 18 H 2.803890 1.076221 0.000000 19 O 2.058914 2.310692 3.281537 0.000000 20 O 3.281530 1.416212 2.058894 2.328685 0.000000 21 C 3.221770 2.320586 3.221771 1.451059 1.451046 22 H 3.765743 3.054019 3.765830 2.074774 2.074757 23 H 3.961009 2.999983 3.960950 2.082675 2.082686 21 22 23 21 C 0.000000 22 H 1.098283 0.000000 23 H 1.097711 1.860634 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): 1.9065970 1.1037681 1.0281885 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 383.6439009121 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000088 0.000000 -0.000108 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106138244412E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=5.31D-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=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.91D-08 Max=9.42D-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 -0.029851460 0.005823490 -0.011144338 2 1 0.000147842 0.000121027 -0.000051593 3 6 0.004413698 0.008964812 -0.005135823 4 1 0.001229844 -0.000414270 0.001368421 5 6 0.004410427 -0.008971961 -0.005125249 6 1 0.001230464 0.000415011 0.001368378 7 6 -0.029852555 -0.005819637 -0.011133031 8 1 0.000147286 -0.000121184 -0.000051419 9 6 0.001100280 -0.000216000 0.001500644 10 6 0.001101912 0.000214480 0.001502639 11 1 0.000106112 0.000107370 0.000496759 12 1 0.000277110 -0.000128133 -0.000272222 13 1 0.000278676 0.000126855 -0.000272783 14 1 0.000107124 -0.000106895 0.000499622 15 6 0.023867245 0.014261164 0.016961113 16 1 -0.002380239 -0.001389901 -0.001829884 17 6 0.023864432 -0.014257406 0.016975244 18 1 -0.002381947 0.001389101 -0.001830159 19 8 0.000150287 -0.000852068 -0.001324451 20 8 0.000156198 0.000855932 -0.001316121 21 6 0.001704170 -0.000001627 -0.001011818 22 1 0.000151770 -0.000000377 -0.000119332 23 1 0.000021324 0.000000215 -0.000054598 ------------------------------------------------------------------- Cartesian Forces: Max 0.029852555 RMS 0.008092092 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 = 0.000015017 at pt 13 Maximum DWI gradient std dev = 0.011083483 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.51547 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063005 -1.344619 0.102298 2 1 0 0.955447 -2.426868 0.027147 3 6 0 2.050004 -0.687396 -0.691300 4 1 0 2.661948 -1.257864 -1.382453 5 6 0 2.050312 0.686141 -0.691983 6 1 0 2.662497 1.255629 -1.383740 7 6 0 1.063723 1.344635 0.101017 8 1 0 0.956545 2.426826 0.024660 9 6 0 0.724310 -0.770076 1.456844 10 6 0 0.724499 0.771619 1.456041 11 1 0 -0.266846 -1.157395 1.771659 12 1 0 1.447125 -1.143641 2.208869 13 1 0 1.447122 1.145813 2.207933 14 1 0 -0.266688 1.159510 1.770104 15 6 0 -0.568167 0.723362 -0.947965 16 1 0 -0.395990 1.392496 -1.775139 17 6 0 -0.568202 -0.724080 -0.947340 18 1 0 -0.396149 -1.393806 -1.774094 19 8 0 -1.677138 1.163984 -0.181183 20 8 0 -1.677472 -1.163965 -0.180505 21 6 0 -2.338980 0.000257 0.376648 22 1 0 -3.380726 0.000299 0.028678 23 1 0 -2.198869 0.000572 1.465477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 C 1.426852 2.177150 0.000000 4 H 2.183720 2.503136 1.085174 0.000000 5 C 2.393667 3.377381 1.373538 2.151745 0.000000 6 H 3.395286 4.297139 2.151736 2.513493 1.085179 7 C 2.689254 3.773780 2.393672 3.395292 1.426822 8 H 3.773746 4.853695 3.377371 4.297128 2.177129 9 C 1.509837 2.200549 2.525633 3.471885 2.914842 10 C 2.534890 3.510754 2.914921 3.991186 2.525687 11 H 2.142503 2.479694 3.413921 4.305386 3.851932 12 H 2.150716 2.578436 2.997099 3.792945 3.482367 13 H 3.283823 4.214454 3.482768 4.488245 2.997441 14 H 3.289425 4.170565 3.851835 4.935506 3.413860 15 C 2.835545 3.632656 2.985119 3.814143 2.631225 16 H 3.625636 4.434203 3.388738 4.065661 2.767048 17 C 2.036577 2.484073 2.630951 3.302745 2.985054 18 H 2.377477 2.477599 2.766789 3.086069 3.388556 19 O 3.725833 4.457367 4.192782 5.112345 3.792511 20 O 2.760947 2.927509 3.792375 4.503783 4.192955 21 C 3.668441 4.106864 4.569087 5.448540 4.569277 22 H 4.643379 4.969259 5.521243 6.331523 5.521404 23 H 3.782541 4.232135 4.814344 5.772514 4.814580 6 7 8 9 10 6 H 0.000000 7 C 2.183690 0.000000 8 H 2.503111 1.090163 0.000000 9 C 3.991110 2.534850 3.510736 0.000000 10 C 3.471953 1.509804 2.200547 1.541695 0.000000 11 H 4.935613 3.289621 4.170771 1.109736 2.191683 12 H 4.487812 3.283527 4.214222 1.107950 2.181091 13 H 3.793324 2.150725 2.578438 2.181106 1.107947 14 H 4.305356 2.142455 2.479710 2.191691 1.109750 15 C 3.303089 2.037010 2.484459 3.111905 2.729937 16 H 3.086465 2.377607 2.477592 4.046912 3.475846 17 C 3.814067 2.835809 3.632884 2.729982 3.111982 18 H 4.065365 3.625786 4.434245 3.476122 4.047060 19 O 4.504107 2.761267 2.928042 3.491514 2.932970 20 O 5.112488 3.726456 4.458017 2.933363 3.492025 21 C 5.448825 3.669021 4.107629 3.338260 3.338412 22 H 6.331771 4.643878 4.969906 4.414120 4.414201 23 H 5.772875 3.783221 4.233119 3.023070 3.023357 11 12 13 14 15 11 H 0.000000 12 H 1.768909 0.000000 13 H 2.903926 2.289453 0.000000 14 H 2.316905 2.904164 1.768906 0.000000 15 C 3.320300 4.184817 3.768229 2.769298 0.000000 16 H 4.370171 5.069653 4.395768 3.555242 1.077777 17 C 2.769753 3.768187 4.184947 3.320139 1.447442 18 H 3.555977 4.395934 5.069897 4.370071 2.279140 19 O 3.345342 4.560537 3.933092 2.407678 1.418421 20 O 2.408496 3.933527 4.561009 3.345702 2.319817 21 C 2.753171 4.358914 4.358954 2.753177 2.326641 22 H 3.751598 5.419407 5.419361 3.751475 3.063844 23 H 2.273180 3.892959 3.893080 2.273601 3.001052 16 17 18 19 20 16 H 0.000000 17 C 2.279211 0.000000 18 H 2.786303 1.077802 0.000000 19 O 2.057730 2.319810 3.274231 0.000000 20 O 3.274224 1.418455 2.057703 2.327948 0.000000 21 C 3.216167 2.326642 3.216162 1.450335 1.450318 22 H 3.755079 3.063923 3.755159 2.073744 2.073726 23 H 3.960987 3.000980 3.960923 2.082599 2.082609 21 22 23 21 C 0.000000 22 H 1.098325 0.000000 23 H 1.097807 1.860423 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): 1.9096878 1.1066702 1.0304970 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 383.7795806751 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.168070408874E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=9.89D-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=4.84D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.72D-09 Max=7.92D-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 -0.040924775 0.008412789 -0.016331292 2 1 0.000135121 0.000188378 -0.000092034 3 6 0.005347542 0.010192472 -0.006522473 4 1 0.001746860 -0.000624055 0.001979433 5 6 0.005343532 -0.010201118 -0.006510121 6 1 0.001747555 0.000625251 0.001979125 7 6 -0.040926297 -0.008411808 -0.016316000 8 1 0.000133663 -0.000188627 -0.000092300 9 6 0.001357841 -0.000226976 0.001888922 10 6 0.001360672 0.000225483 0.001893374 11 1 0.000163414 0.000170298 0.000771473 12 1 0.000444199 -0.000224633 -0.000488957 13 1 0.000445803 0.000222966 -0.000489133 14 1 0.000164098 -0.000169587 0.000773960 15 6 0.033008214 0.018537835 0.023802929 16 1 -0.003056234 -0.001980995 -0.002302633 17 6 0.033004071 -0.018528590 0.023824734 18 1 -0.003055650 0.001979218 -0.002302835 19 8 0.000372026 -0.001216622 -0.001849830 20 8 0.000376715 0.001219627 -0.001842197 21 6 0.002563208 -0.000001246 -0.001509188 22 1 0.000222607 -0.000000282 -0.000185746 23 1 0.000025816 0.000000222 -0.000079209 ------------------------------------------------------------------- Cartesian Forces: Max 0.040926297 RMS 0.011071866 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 = 0.000017990 at pt 19 Maximum DWI gradient std dev = 0.006549017 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.77318 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046040 -1.341049 0.095339 2 1 0 0.955805 -2.425929 0.026590 3 6 0 2.052071 -0.683493 -0.693891 4 1 0 2.670751 -1.261123 -1.372519 5 6 0 2.052378 0.682234 -0.694569 6 1 0 2.671302 1.258893 -1.373808 7 6 0 1.046757 1.341065 0.094064 8 1 0 0.956895 2.425885 0.024102 9 6 0 0.724830 -0.770153 1.457569 10 6 0 0.725020 0.771696 1.456768 11 1 0 -0.265965 -1.156530 1.775694 12 1 0 1.449529 -1.144873 2.206098 13 1 0 1.449533 1.147037 2.205162 14 1 0 -0.265804 1.158649 1.774150 15 6 0 -0.554448 0.730793 -0.937948 16 1 0 -0.410345 1.382895 -1.786332 17 6 0 -0.554485 -0.731507 -0.937315 18 1 0 -0.410498 -1.384215 -1.785286 19 8 0 -1.676981 1.163596 -0.181764 20 8 0 -1.677314 -1.163576 -0.181084 21 6 0 -2.337867 0.000256 0.375999 22 1 0 -3.379573 0.000298 0.027708 23 1 0 -2.198741 0.000573 1.465067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090794 0.000000 3 C 1.437832 2.181049 0.000000 4 H 2.191046 2.501064 1.084876 0.000000 5 C 2.393814 3.373903 1.365727 2.149101 0.000000 6 H 3.399937 4.299065 2.149092 2.520016 1.084882 7 C 2.682114 3.768695 2.393818 3.399941 1.437801 8 H 3.768662 4.851814 3.373893 4.299055 2.181029 9 C 1.511545 2.200600 2.529398 3.469446 2.916077 10 C 2.533818 3.510480 2.916157 3.990374 2.529453 11 H 2.139859 2.482631 3.419927 4.306563 3.854603 12 H 2.157914 2.575872 2.997643 3.783041 3.480750 13 H 3.287056 4.213790 3.481149 4.482233 2.997984 14 H 3.284483 4.170790 3.854511 4.937628 3.419870 15 C 2.814564 3.629888 2.975518 3.815558 2.618612 16 H 3.616851 4.433981 3.395126 4.081081 2.783501 17 C 1.999899 2.466000 2.618338 3.297278 2.975453 18 H 2.379100 2.496968 2.783236 3.111209 3.394942 19 O 3.710104 4.456418 4.192832 5.118586 3.795102 20 O 2.743093 2.927452 3.794965 4.509401 4.193004 21 C 3.650849 4.105695 4.569872 5.452948 4.570061 22 H 4.624914 4.968106 5.521868 6.337052 5.522029 23 H 3.768913 4.231818 4.816477 5.775441 4.816711 6 7 8 9 10 6 H 0.000000 7 C 2.191015 0.000000 8 H 2.501043 1.090782 0.000000 9 C 3.990298 2.533776 3.510461 0.000000 10 C 3.469515 1.511509 2.200600 1.541848 0.000000 11 H 4.937729 3.284677 4.170990 1.110030 2.191306 12 H 4.481802 3.286762 4.213563 1.107204 2.181661 13 H 3.783419 2.157918 2.575882 2.181675 1.107201 14 H 4.306539 2.139809 2.482649 2.191313 1.110044 15 C 3.297624 2.000334 2.466381 3.102884 2.715396 16 H 3.111608 2.379240 2.496967 4.055506 3.490031 17 C 3.815484 2.814831 3.630112 2.715439 3.102964 18 H 4.080787 3.617001 4.434017 3.490294 4.055646 19 O 4.509725 2.743415 2.927979 3.492204 2.933937 20 O 5.118731 3.710727 4.457060 2.934324 3.492713 21 C 5.453235 3.651429 4.106454 3.338179 3.338332 22 H 6.337302 4.625414 4.968746 4.414093 4.414176 23 H 5.775803 3.769592 4.232795 3.023465 3.023752 11 12 13 14 15 11 H 0.000000 12 H 1.768701 0.000000 13 H 2.904100 2.291911 0.000000 14 H 2.315179 2.904335 1.768697 0.000000 15 C 3.317991 4.173616 3.750779 2.760770 0.000000 16 H 4.376934 5.078212 4.409853 3.570463 1.079702 17 C 2.761215 3.750732 4.173749 3.317841 1.462300 18 H 3.571178 4.410004 5.078448 4.376834 2.282972 19 O 3.347476 4.561357 3.933546 2.411855 1.420991 20 O 2.412661 3.933971 4.561828 3.347839 2.328584 21 C 2.755010 4.359467 4.359512 2.755022 2.332536 22 H 3.753433 5.420057 5.420016 3.753317 3.073670 23 H 2.273983 3.895003 3.895128 2.274404 3.001900 16 17 18 19 20 16 H 0.000000 17 C 2.283046 0.000000 18 H 2.767110 1.079729 0.000000 19 O 2.055990 2.328576 3.265976 0.000000 20 O 3.265967 1.421026 2.055959 2.327171 0.000000 21 C 3.209783 2.332536 3.209776 1.449561 1.449544 22 H 3.744146 3.073748 3.744226 2.072669 2.072651 23 H 3.959895 3.001826 3.959829 2.082524 2.082533 21 22 23 21 C 0.000000 22 H 1.098388 0.000000 23 H 1.097919 1.860206 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): 1.9131582 1.1097880 1.0329035 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 383.9413123168 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000028 0.000000 -0.000029 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.245381570543E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=4.11D-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=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-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=5.11D-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 -0.047947916 0.010482838 -0.020494407 2 1 0.000008616 0.000290679 -0.000165956 3 6 0.005252690 0.009500097 -0.006921174 4 1 0.002086134 -0.000782897 0.002461933 5 6 0.005249374 -0.009509173 -0.006909407 6 1 0.002086909 0.000784457 0.002461481 7 6 -0.047952829 -0.010485166 -0.020477411 8 1 0.000006586 -0.000291071 -0.000166400 9 6 0.001308700 -0.000176047 0.001880649 10 6 0.001312293 0.000174297 0.001887045 11 1 0.000233223 0.000215317 0.001034505 12 1 0.000627691 -0.000326243 -0.000765927 13 1 0.000629346 0.000324133 -0.000765864 14 1 0.000233744 -0.000214428 0.001036952 15 6 0.039060036 0.020277827 0.028616513 16 1 -0.003255235 -0.002448106 -0.002309782 17 6 0.039052977 -0.020264207 0.028641193 18 1 -0.003253234 0.002445909 -0.002309525 19 8 0.000798182 -0.001493945 -0.002233657 20 8 0.000802574 0.001496697 -0.002226940 21 6 0.003340094 -0.000000968 -0.001929500 22 1 0.000287144 -0.000000241 -0.000243188 23 1 0.000032902 0.000000241 -0.000101133 ------------------------------------------------------------------- Cartesian Forces: Max 0.047952829 RMS 0.012973184 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 = 0.000015301 at pt 45 Maximum DWI gradient std dev = 0.004547397 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.03089 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029068 -1.337231 0.087869 2 1 0 0.955442 -2.424624 0.025737 3 6 0 2.053748 -0.680457 -0.696209 4 1 0 2.679661 -1.264572 -1.361924 5 6 0 2.054054 0.679196 -0.696883 6 1 0 2.680216 1.262349 -1.363215 7 6 0 1.029783 1.337245 0.086600 8 1 0 0.956523 2.424578 0.023246 9 6 0 0.725238 -0.770198 1.458159 10 6 0 0.725429 0.771740 1.457361 11 1 0 -0.264881 -1.155618 1.780325 12 1 0 1.452435 -1.146374 2.202433 13 1 0 1.452446 1.148528 2.201498 14 1 0 -0.264718 1.157741 1.778791 15 6 0 -0.540573 0.737684 -0.927662 16 1 0 -0.423232 1.372665 -1.795632 17 6 0 -0.540613 -0.738392 -0.927020 18 1 0 -0.423375 -1.373994 -1.794584 19 8 0 -1.676711 1.163190 -0.182365 20 8 0 -1.677042 -1.163169 -0.181684 21 6 0 -2.336623 0.000256 0.375289 22 1 0 -3.378296 0.000297 0.026631 23 1 0 -2.198589 0.000574 1.464621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091653 0.000000 3 C 1.447791 2.183941 0.000000 4 H 2.198099 2.498851 1.084497 0.000000 5 C 2.394245 3.370879 1.359653 2.147532 0.000000 6 H 3.404372 4.300907 2.147523 2.526921 1.084502 7 C 2.674476 3.763096 2.394247 3.404375 1.447759 8 H 3.763064 4.849203 3.370870 4.300899 2.183924 9 C 1.513781 2.200444 2.532646 3.466561 2.917311 10 C 2.532877 3.509872 2.917391 3.989230 2.532702 11 H 2.138152 2.485587 3.425644 4.307660 3.857533 12 H 2.164959 2.572729 2.996795 3.771565 3.478604 13 H 3.290239 4.212881 3.479002 4.475164 2.997135 14 H 3.279937 4.170771 3.857445 4.939743 3.425591 15 C 2.792910 3.625910 2.965670 3.816742 2.605527 16 H 3.605591 4.431425 3.399923 4.095249 2.797337 17 C 1.962781 2.447306 2.605253 3.291835 2.965606 18 H 2.377935 2.513668 2.797063 3.134964 3.399734 19 O 3.694099 4.454654 4.192779 5.124779 3.797050 20 O 2.725067 2.926476 3.796913 4.514877 4.192949 21 C 3.633092 4.103647 4.570212 5.457180 4.570400 22 H 4.606256 4.966037 5.522050 6.342462 5.522210 23 H 3.755388 4.230825 4.818232 5.778172 4.818464 6 7 8 9 10 6 H 0.000000 7 C 2.198068 0.000000 8 H 2.498834 1.091638 0.000000 9 C 3.989153 2.532833 3.509853 0.000000 10 C 3.466632 1.513741 2.200446 1.541939 0.000000 11 H 4.939839 3.280127 4.170967 1.110259 2.190829 12 H 4.474734 3.289947 4.212658 1.106466 2.182391 13 H 3.771943 2.164960 2.572747 2.182406 1.106464 14 H 4.307643 2.138099 2.485608 2.190837 1.110273 15 C 3.292183 1.963217 2.447680 3.093239 2.700418 16 H 3.135370 2.378088 2.513675 4.061773 3.501785 17 C 3.816671 2.793178 3.626128 2.700458 3.093322 18 H 4.094956 3.605737 4.431453 3.502031 4.061905 19 O 4.515203 2.725389 2.926995 3.492659 2.934657 20 O 5.124925 3.694719 4.455288 2.935040 3.493166 21 C 5.457468 3.633672 4.104398 3.337844 3.337999 22 H 6.342714 4.606755 4.966670 4.413833 4.413918 23 H 5.778535 3.756064 4.231795 3.023722 3.024009 11 12 13 14 15 11 H 0.000000 12 H 1.768455 0.000000 13 H 2.904426 2.294902 0.000000 14 H 2.313360 2.904657 1.768451 0.000000 15 C 3.315689 4.161640 3.732635 2.752714 0.000000 16 H 4.382324 5.084113 4.421024 3.584385 1.081823 17 C 2.753149 3.732582 4.161776 3.315547 1.476076 18 H 3.585078 4.421156 5.084338 4.382221 2.285711 19 O 3.349968 4.562115 3.933782 2.416586 1.423844 20 O 2.417382 3.934199 4.562586 3.350335 2.336940 21 C 2.757225 4.360066 4.360116 2.757242 2.338221 22 H 3.755654 5.420786 5.420752 3.755544 3.083356 23 H 2.275011 3.897413 3.897543 2.275432 3.002559 16 17 18 19 20 16 H 0.000000 17 C 2.285788 0.000000 18 H 2.746659 1.081851 0.000000 19 O 2.053708 2.336930 3.256901 0.000000 20 O 3.256889 1.423880 2.053674 2.326359 0.000000 21 C 3.202728 2.338218 3.202722 1.448750 1.448732 22 H 3.733154 3.083432 3.733237 2.071567 2.071548 23 H 3.957748 3.002482 3.957681 2.082449 2.082457 21 22 23 21 C 0.000000 22 H 1.098474 0.000000 23 H 1.098043 1.859979 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): 1.9170718 1.1131434 1.0354285 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 384.1326403279 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.332038198012E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.51D-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=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-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 -0.051982749 0.012068535 -0.023660479 2 1 -0.000194148 0.000404946 -0.000261993 3 6 0.004518288 0.007974053 -0.006688391 4 1 0.002280286 -0.000894753 0.002836363 5 6 0.004515967 -0.007982675 -0.006678071 6 1 0.002281131 0.000896626 0.002835850 7 6 -0.051992847 -0.012074708 -0.023643814 8 1 -0.000196573 -0.000405447 -0.000262494 9 6 0.001064267 -0.000097564 0.001572883 10 6 0.001068377 0.000095321 0.001580816 11 1 0.000311220 0.000237422 0.001272490 12 1 0.000815266 -0.000418852 -0.001071268 13 1 0.000817026 0.000416294 -0.001071081 14 1 0.000311640 -0.000236393 0.001275025 15 6 0.042712826 0.020318261 0.031842107 16 1 -0.003111149 -0.002770415 -0.002033841 17 6 0.042701847 -0.020300726 0.031866666 18 1 -0.003108241 0.002767938 -0.002033351 19 8 0.001382221 -0.001691659 -0.002501366 20 8 0.001386641 0.001694430 -0.002495544 21 6 0.004030160 -0.000000678 -0.002269585 22 1 0.000344717 -0.000000218 -0.000290858 23 1 0.000043825 0.000000260 -0.000120066 ------------------------------------------------------------------- Cartesian Forces: Max 0.051992847 RMS 0.014093599 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 = 0.000011005 at pt 45 Maximum DWI gradient std dev = 0.003262790 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.28859 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012121 -1.333192 0.079955 2 1 0 0.954250 -2.422955 0.024543 3 6 0 2.055034 -0.678135 -0.698258 4 1 0 2.688589 -1.268174 -1.350667 5 6 0 2.055339 0.676870 -0.698930 6 1 0 2.689148 1.265958 -1.351959 7 6 0 1.012831 1.333204 0.078690 8 1 0 0.955321 2.422907 0.022050 9 6 0 0.725527 -0.770215 1.458584 10 6 0 0.725720 0.771756 1.457788 11 1 0 -0.263556 -1.154717 1.785543 12 1 0 1.455883 -1.148112 2.197806 13 1 0 1.455901 1.150256 2.196872 14 1 0 -0.263392 1.156843 1.784019 15 6 0 -0.526611 0.744026 -0.917130 16 1 0 -0.434412 1.361997 -1.802996 17 6 0 -0.526656 -0.744728 -0.916481 18 1 0 -0.434543 -1.363336 -1.801947 19 8 0 -1.676302 1.162768 -0.182985 20 8 0 -1.676633 -1.162747 -0.182302 21 6 0 -2.335243 0.000256 0.374522 22 1 0 -3.376885 0.000296 0.025451 23 1 0 -2.198396 0.000575 1.464134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092704 0.000000 3 C 1.456840 2.185993 0.000000 4 H 2.204870 2.496528 1.084055 0.000000 5 C 2.394852 3.368193 1.355005 2.146850 0.000000 6 H 3.408574 4.302640 2.146840 2.534133 1.084060 7 C 2.666396 3.757006 2.394852 3.408576 1.456808 8 H 3.756975 4.845863 3.368185 4.302633 2.185977 9 C 1.516476 2.200077 2.535357 3.463158 2.918445 10 C 2.532046 3.508931 2.918527 3.987680 2.535414 11 H 2.137343 2.488494 3.431073 4.308578 3.860646 12 H 2.171745 2.569033 2.994503 3.758409 3.475771 13 H 3.293295 4.211710 3.476168 4.466917 2.994843 14 H 3.275827 4.170535 3.860562 4.941776 3.431023 15 C 2.770687 3.620700 2.955561 3.817645 2.592024 16 H 3.591936 4.426527 3.402929 4.107984 2.808420 17 C 1.925359 2.427974 2.591752 3.286383 2.955498 18 H 2.373878 2.527371 2.808135 3.157002 3.402734 19 O 3.677849 4.451998 4.192529 5.130812 3.798348 20 O 2.706885 2.924458 3.798210 4.520105 4.192697 21 C 3.615203 4.100634 4.570077 5.461142 4.570264 22 H 4.587432 4.962951 5.521755 6.347653 5.521915 23 H 3.741965 4.229078 4.819570 5.780610 4.819801 6 7 8 9 10 6 H 0.000000 7 C 2.204840 0.000000 8 H 2.496515 1.092689 0.000000 9 C 3.987601 2.531999 3.508912 0.000000 10 C 3.463231 1.516433 2.200082 1.541972 0.000000 11 H 4.941867 3.276013 4.170727 1.110418 2.190294 12 H 4.466487 3.293004 4.211490 1.105747 2.183268 13 H 3.758788 2.171744 2.569060 2.183283 1.105745 14 H 4.308568 2.137286 2.488516 2.190302 1.110432 15 C 3.286730 1.925792 2.428338 3.082984 2.685022 16 H 3.157417 2.374044 2.527387 4.065672 3.510984 17 C 3.817577 2.770954 3.620913 2.685060 3.083071 18 H 4.107690 3.592076 4.426547 3.511212 4.065796 19 O 4.520432 2.707205 2.924967 3.492843 2.935087 20 O 5.130959 3.678465 4.452624 2.935465 3.493350 21 C 5.461432 3.615780 4.101376 3.337233 3.337389 22 H 6.347907 4.587929 4.963575 4.413314 4.413401 23 H 5.780974 3.742637 4.230039 3.023817 3.024105 11 12 13 14 15 11 H 0.000000 12 H 1.768184 0.000000 13 H 2.904931 2.298368 0.000000 14 H 2.311561 2.905158 1.768180 0.000000 15 C 3.313437 4.148891 3.713810 2.745161 0.000000 16 H 4.386417 5.087267 4.429115 3.596945 1.084042 17 C 2.745587 3.713753 4.149031 3.313304 1.488754 18 H 3.597616 4.429227 5.087481 4.386313 2.287433 19 O 3.352863 4.562775 3.933773 2.421870 1.426921 20 O 2.422656 3.934181 4.563246 3.353232 2.344846 21 C 2.759860 4.360705 4.360760 2.759881 2.343653 22 H 3.758297 5.421588 5.421559 3.758192 3.092839 23 H 2.276315 3.900194 3.900328 2.276735 3.002999 16 17 18 19 20 16 H 0.000000 17 C 2.287511 0.000000 18 H 2.725333 1.084071 0.000000 19 O 2.050957 2.344834 3.247184 0.000000 20 O 3.247167 1.426957 2.050920 2.325515 0.000000 21 C 3.195166 2.343646 3.195162 1.447913 1.447893 22 H 3.722311 3.092912 3.722399 2.070452 2.070432 23 H 3.954649 3.002919 3.954581 2.082372 2.082380 21 22 23 21 C 0.000000 22 H 1.098577 0.000000 23 H 1.098172 1.859744 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): 1.9214621 1.1167480 1.0380844 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 384.3555145873 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000050 0.000000 0.000055 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.423869855170E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.49D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.56D-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 -0.053937724 0.013181414 -0.025879756 2 1 -0.000434032 0.000512299 -0.000367176 3 6 0.003473684 0.006325850 -0.006121964 4 1 0.002365931 -0.000967058 0.003126301 5 6 0.003472166 -0.006333540 -0.006113203 6 1 0.002366820 0.000969213 0.003125793 7 6 -0.053954247 -0.013191662 -0.025865084 8 1 -0.000436749 -0.000512913 -0.000367681 9 6 0.000725314 -0.000014593 0.001062106 10 6 0.000729735 0.000011687 0.001071129 11 1 0.000393515 0.000236621 0.001474992 12 1 0.000995496 -0.000493648 -0.001378428 13 1 0.000997405 0.000490674 -0.001378222 14 1 0.000393880 -0.000235489 0.001477677 15 6 0.044564267 0.019391215 0.033852551 16 1 -0.002752420 -0.002958352 -0.001622598 17 6 0.044548783 -0.019370136 0.033874978 18 1 -0.002749039 0.002955737 -0.001622090 19 8 0.002072684 -0.001823505 -0.002678417 20 8 0.002077190 0.001826480 -0.002673415 21 6 0.004633040 -0.000000374 -0.002531431 22 1 0.000395923 -0.000000196 -0.000330101 23 1 0.000058380 0.000000275 -0.000135961 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954247 RMS 0.014667864 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 = 0.000007975 at pt 45 Maximum DWI gradient std dev = 0.002428517 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.54630 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995216 -1.328972 0.071672 2 1 0 0.952179 -2.420950 0.022986 3 6 0 2.055939 -0.676368 -0.700052 4 1 0 2.697465 -1.271898 -1.338730 5 6 0 2.056244 0.675102 -0.700721 6 1 0 2.698027 1.269690 -1.340024 7 6 0 0.995920 1.328980 0.070412 8 1 0 0.953240 2.420900 0.020492 9 6 0 0.725697 -0.770207 1.458818 10 6 0 0.725891 0.771747 1.458026 11 1 0 -0.261959 -1.153878 1.791318 12 1 0 1.459895 -1.150048 2.192179 13 1 0 1.459921 1.152180 2.191245 14 1 0 -0.261793 1.156009 1.789804 15 6 0 -0.512630 0.749839 -0.906383 16 1 0 -0.443759 1.351064 -1.808510 17 6 0 -0.512680 -0.750534 -0.905728 18 1 0 -0.443877 -1.352412 -1.807458 19 8 0 -1.675734 1.162332 -0.183622 20 8 0 -1.676063 -1.162310 -0.182938 21 6 0 -2.333720 0.000256 0.373704 22 1 0 -3.375330 0.000295 0.024167 23 1 0 -2.198147 0.000576 1.463607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093910 0.000000 3 C 1.465122 2.187381 0.000000 4 H 2.211367 2.494116 1.083568 0.000000 5 C 2.395554 3.365746 1.351470 2.146864 0.000000 6 H 3.412550 4.304255 2.146855 2.541588 1.083573 7 C 2.657952 3.750485 2.395553 3.412550 1.465090 8 H 3.750455 4.841850 3.365739 4.304249 2.187367 9 C 1.519550 2.199514 2.537532 3.459167 2.919397 10 C 2.531310 3.507686 2.919480 3.985653 2.537590 11 H 2.137365 2.491305 3.436217 4.309213 3.863869 12 H 2.178185 2.564832 2.990759 3.743493 3.472128 13 H 3.296158 4.210274 3.472524 4.457397 2.991099 14 H 3.272182 4.170133 3.863790 4.943649 3.436173 15 C 2.748025 3.614318 2.945197 3.818253 2.578176 16 H 3.576076 4.419401 3.404064 4.119212 2.816760 17 C 1.887763 2.408030 2.577907 3.280906 2.945137 18 H 2.366996 2.537966 2.816463 3.177141 3.403863 19 O 3.661386 4.448430 4.192005 5.136597 3.799006 20 O 2.688556 2.921341 3.798867 4.524999 4.192171 21 C 3.597205 4.096629 4.569450 5.464762 4.569637 22 H 4.568466 4.958807 5.520965 6.352543 5.521125 23 H 3.728639 4.226551 4.820469 5.782673 4.820699 6 7 8 9 10 6 H 0.000000 7 C 2.211338 0.000000 8 H 2.494107 1.093894 0.000000 9 C 3.985572 2.531260 3.507666 0.000000 10 C 3.459241 1.519505 2.199522 1.541954 0.000000 11 H 4.943734 3.272363 4.170320 1.110506 2.189740 12 H 4.456968 3.295868 4.210058 1.105054 2.184271 13 H 3.743872 2.178184 2.564868 2.184286 1.105052 14 H 4.309210 2.137305 2.491329 2.189747 1.110520 15 C 3.281251 1.888188 2.408384 3.072160 2.669240 16 H 3.177565 2.367174 2.537992 4.067290 3.517662 17 C 3.818188 2.748290 3.614525 2.669277 3.072251 18 H 4.118917 3.576210 4.419414 3.517873 4.067406 19 O 4.525327 2.688874 2.921841 3.492734 2.935195 20 O 5.136745 3.661995 4.449046 2.935568 3.493240 21 C 5.465053 3.597777 4.097362 3.336332 3.336491 22 H 6.352799 4.568957 4.959421 4.412518 4.412607 23 H 5.783038 3.729305 4.227504 3.023738 3.024027 11 12 13 14 15 11 H 0.000000 12 H 1.767904 0.000000 13 H 2.905635 2.302228 0.000000 14 H 2.309887 2.905858 1.767900 0.000000 15 C 3.311279 4.135397 3.694338 2.738123 0.000000 16 H 4.389368 5.087728 4.434140 3.608189 1.086300 17 C 2.738540 3.694277 4.135543 3.311154 1.500373 18 H 3.608837 4.434230 5.087932 4.389263 2.288258 19 O 3.356185 4.563300 3.933501 2.427690 1.430156 20 O 2.428467 3.933900 4.563771 3.356557 2.352290 21 C 2.762942 4.361372 4.361433 2.762966 2.348801 22 H 3.761385 5.422450 5.422427 3.761284 3.102062 23 H 2.277934 3.903336 3.903474 2.278354 3.003201 16 17 18 19 20 16 H 0.000000 17 C 2.288336 0.000000 18 H 2.703476 1.086328 0.000000 19 O 2.047839 2.352274 3.237013 0.000000 20 O 3.236991 1.430191 2.047801 2.324643 0.000000 21 C 3.187271 2.348791 3.187269 1.447059 1.447039 22 H 3.711790 3.102131 3.711884 2.069331 2.069312 23 H 3.950752 3.003117 3.950684 2.082296 2.082303 21 22 23 21 C 0.000000 22 H 1.098694 0.000000 23 H 1.098302 1.859502 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): 1.9263339 1.1206044 1.0408761 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 384.6104447031 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517928682812E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=5.51D-05 Max=8.04D-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=6.75D-08 Max=5.56D-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=1.56D-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 -0.054362533 0.013833119 -0.027205889 2 1 -0.000681063 0.000600376 -0.000471710 3 6 0.002313132 0.004863278 -0.005395948 4 1 0.002370514 -0.001006741 0.003348067 5 6 0.002312016 -0.004869813 -0.005388577 6 1 0.002371408 0.001009153 0.003347619 7 6 -0.054386392 -0.013847487 -0.027194579 8 1 -0.000684009 -0.000601122 -0.000472206 9 6 0.000359454 0.000060845 0.000427463 10 6 0.000363992 -0.000064531 0.000437102 11 1 0.000476852 0.000215925 0.001636568 12 1 0.001159972 -0.000546406 -0.001669115 13 1 0.001162057 0.000543075 -0.001668991 14 1 0.000477204 -0.000214731 0.001639431 15 6 0.044998418 0.017940481 0.034875864 16 1 -0.002277062 -0.003032238 -0.001173075 17 6 0.044978090 -0.017916207 0.034894744 18 1 -0.002273576 0.003029624 -0.001172732 19 8 0.002824258 -0.001899467 -0.002783095 20 8 0.002828772 0.001902801 -0.002778842 21 6 0.005151037 -0.000000050 -0.002720806 22 1 0.000441508 -0.000000170 -0.000362333 23 1 0.000075952 0.000000284 -0.000148960 ------------------------------------------------------------------- Cartesian Forces: Max 0.054386392 RMS 0.014829735 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 = 0.000006233 at pt 45 Maximum DWI gradient std dev = 0.001907124 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 1.80402 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978365 -1.324614 0.063100 2 1 0 0.949212 -2.418656 0.021053 3 6 0 2.056477 -0.675023 -0.701607 4 1 0 2.706247 -1.275721 -1.326074 5 6 0 2.056781 0.673754 -0.702274 6 1 0 2.706812 1.273524 -1.327370 7 6 0 0.979061 1.324617 0.061843 8 1 0 0.950261 2.418602 0.018557 9 6 0 0.725754 -0.770177 1.458843 10 6 0 0.725950 0.771716 1.458054 11 1 0 -0.260058 -1.153146 1.797620 12 1 0 1.464487 -1.152140 2.185524 13 1 0 1.464520 1.154259 2.184591 14 1 0 -0.259891 1.155281 1.796117 15 6 0 -0.498691 0.755157 -0.895449 16 1 0 -0.451248 1.339994 -1.812336 17 6 0 -0.498748 -0.755844 -0.894789 18 1 0 -0.451353 -1.341352 -1.811283 19 8 0 -1.674987 1.161885 -0.184277 20 8 0 -1.675315 -1.161862 -0.183592 21 6 0 -2.332047 0.000256 0.372836 22 1 0 -3.373615 0.000295 0.022773 23 1 0 -2.197829 0.000577 1.463036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095237 0.000000 3 C 1.472777 2.188271 0.000000 4 H 2.217605 2.491631 1.083051 0.000000 5 C 2.396301 3.363467 1.348778 2.147414 0.000000 6 H 3.416322 4.305763 2.147405 2.549245 1.083055 7 C 2.649232 3.743614 2.396298 3.416321 1.472745 8 H 3.743587 4.837259 3.363460 4.305757 2.188259 9 C 1.522929 2.198785 2.539177 3.454517 2.920102 10 C 2.530653 3.506178 2.920186 3.983082 2.539237 11 H 2.138142 2.494000 3.441086 4.309461 3.867141 12 H 2.184204 2.560177 2.985569 3.726736 3.467576 13 H 3.298770 4.208581 3.467971 4.446511 2.985908 14 H 3.269023 4.169629 3.867066 4.945283 3.441046 15 C 2.725061 3.606866 2.934599 3.818577 2.564055 16 H 3.558257 4.410221 3.403336 4.128946 2.822467 17 C 1.850112 2.387530 2.563791 3.275404 2.934543 18 H 2.357475 2.545510 2.822160 3.195336 3.403130 19 O 3.644743 4.443968 4.191143 5.142065 3.799037 20 O 2.670087 2.917113 3.798897 4.529494 4.191308 21 C 3.579113 4.091643 4.568323 5.467982 4.568509 22 H 4.549367 4.953600 5.519663 6.357069 5.519823 23 H 3.715395 4.223253 4.820916 5.784292 4.821145 6 7 8 9 10 6 H 0.000000 7 C 2.217577 0.000000 8 H 2.491625 1.095220 0.000000 9 C 3.982999 2.530599 3.506157 0.000000 10 C 3.454593 1.522882 2.198796 1.541892 0.000000 11 H 4.945362 3.269197 4.169811 1.110523 2.189203 12 H 4.446082 3.298482 4.208369 1.104394 2.185376 13 H 3.727115 2.184205 2.560221 2.185392 1.104392 14 H 4.309464 2.138079 2.494027 2.189210 1.110537 15 C 3.275746 1.850525 2.387869 3.060817 2.653110 16 H 3.195771 2.357662 2.545544 4.066789 3.521958 17 C 3.818517 2.725322 3.607067 2.653148 3.060913 18 H 4.128650 3.558381 4.410226 3.522151 4.066898 19 O 4.529822 2.670398 2.917603 3.492315 2.934958 20 O 5.142214 3.645344 4.444574 2.935327 3.492821 21 C 5.468274 3.579677 4.092367 3.335135 3.335295 22 H 6.357326 4.549851 4.954204 4.411434 4.411525 23 H 5.784657 3.716053 4.224197 3.023478 3.023766 11 12 13 14 15 11 H 0.000000 12 H 1.767632 0.000000 13 H 2.906550 2.306399 0.000000 14 H 2.308428 2.906769 1.767628 0.000000 15 C 3.309258 4.121194 3.674252 2.731603 0.000000 16 H 4.391365 5.085632 4.436225 3.618242 1.088562 17 C 2.732012 3.674189 4.121346 3.309143 1.511001 18 H 3.618867 4.436295 5.085829 4.391261 2.288305 19 O 3.359957 4.563657 3.932950 2.434030 1.433480 20 O 2.434796 3.933340 4.564129 3.360332 2.359268 21 C 2.766493 4.362055 4.362121 2.766522 2.353640 22 H 3.764936 5.423359 5.423342 3.764840 3.110970 23 H 2.279908 3.906827 3.906971 2.280326 3.003150 16 17 18 19 20 16 H 0.000000 17 C 2.288381 0.000000 18 H 2.681346 1.088590 0.000000 19 O 2.044465 2.359247 3.226550 0.000000 20 O 3.226520 1.433513 2.044425 2.323747 0.000000 21 C 3.179196 2.353624 3.179198 1.446197 1.446177 22 H 3.701709 3.111033 3.701809 2.068212 2.068192 23 H 3.946219 3.003063 3.946152 2.082220 2.082228 21 22 23 21 C 0.000000 22 H 1.098821 0.000000 23 H 1.098431 1.859255 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): 1.9316736 1.1247120 1.0438047 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 384.8971432174 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.611915260391E-01 A.U. after 12 cycles NFock= 11 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=1.22D-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=6.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-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=3.97D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-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 -0.053544063 0.014030555 -0.027679738 2 1 -0.000913817 0.000661458 -0.000568156 3 6 0.001140573 0.003669675 -0.004600156 4 1 0.002312848 -0.001019291 0.003510528 5 6 0.001139366 -0.003674977 -0.004593931 6 1 0.002313697 0.001021946 0.003510179 7 6 -0.053575863 -0.014048963 -0.027672922 8 1 -0.000916957 -0.000662370 -0.000568657 9 6 0.000009730 0.000123350 -0.000268192 10 6 0.000014197 -0.000127891 -0.000258419 11 1 0.000558403 0.000179451 0.001755040 12 1 0.001302882 -0.000575638 -0.001930278 13 1 0.001305161 0.000572022 -0.001930334 14 1 0.000558780 -0.000178229 0.001758087 15 6 0.044233979 0.016202330 0.035026428 16 1 -0.001756074 -0.003013890 -0.000744274 17 6 0.044208665 -0.016175245 0.035040697 18 1 -0.001752778 0.003011416 -0.000744226 19 8 0.003596537 -0.001925063 -0.002826557 20 8 0.003600910 0.001928903 -0.002822977 21 6 0.005586171 0.000000297 -0.002844400 22 1 0.000481787 -0.000000133 -0.000388505 23 1 0.000095867 0.000000286 -0.000159238 ------------------------------------------------------------------- Cartesian Forces: Max 0.053575863 RMS 0.014645006 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= -0.0010707404 Current lowest Hessian eigenvalue = 0.0006210578 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005347 at pt 67 Maximum DWI gradient std dev = 0.001580694 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.06174 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961574 -1.320167 0.054314 2 1 0 0.945348 -2.416128 0.018736 3 6 0 2.056657 -0.673991 -0.702937 4 1 0 2.714914 -1.279637 -1.312626 5 6 0 2.056961 0.672721 -0.703602 6 1 0 2.715483 1.277450 -1.313924 7 6 0 0.962258 1.320163 0.053058 8 1 0 0.946385 2.416071 0.016238 9 6 0 0.725708 -0.770128 1.458644 10 6 0 0.725905 0.771666 1.457857 11 1 0 -0.257817 -1.152561 1.804434 12 1 0 1.469681 -1.154346 2.177807 13 1 0 1.469724 1.156452 2.176872 14 1 0 -0.257648 1.154701 1.802943 15 6 0 -0.484854 0.760013 -0.884356 16 1 0 -0.456925 1.328863 -1.814677 17 6 0 -0.484920 -0.760691 -0.883691 18 1 0 -0.457018 -1.330230 -1.813624 19 8 0 -1.674039 1.161427 -0.184951 20 8 0 -1.674366 -1.161404 -0.184265 21 6 0 -2.330212 0.000256 0.371920 22 1 0 -3.371719 0.000294 0.021259 23 1 0 -2.197424 0.000578 1.462419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096659 0.000000 3 C 1.479925 2.188804 0.000000 4 H 2.223594 2.489077 1.082511 0.000000 5 C 2.397063 3.361316 1.346712 2.148375 0.000000 6 H 3.419924 4.307189 2.148366 2.557088 1.082516 7 C 2.640331 3.736488 2.397058 3.419921 1.479895 8 H 3.736463 4.832200 3.361309 4.307184 2.188794 9 C 1.526538 2.197929 2.540295 3.449127 2.920506 10 C 2.530067 3.504462 2.920592 3.979897 2.540355 11 H 2.139609 2.496583 3.445683 4.309216 3.870413 12 H 2.189724 2.555113 2.978920 3.708022 3.462021 13 H 3.301077 4.206643 3.462415 4.434144 2.979258 14 H 3.266371 4.169102 3.870344 4.946605 3.445648 15 C 2.701926 3.598462 2.923792 3.818653 2.549729 16 H 3.538732 4.399174 3.400807 4.137257 2.825709 17 C 1.812516 2.366541 2.549471 3.269898 2.923741 18 H 2.345569 2.550166 2.825392 3.211653 3.400596 19 O 3.627949 4.438646 4.189888 5.147170 3.798446 20 O 2.651473 2.911777 3.798306 4.533537 4.190051 21 C 3.560933 4.085700 4.566678 5.470751 4.566864 22 H 4.530137 4.947340 5.517825 6.361178 5.517984 23 H 3.702215 4.219207 4.820894 5.785404 4.821122 6 7 8 9 10 6 H 0.000000 7 C 2.223569 0.000000 8 H 2.489075 1.096641 0.000000 9 C 3.979813 2.530009 3.504440 0.000000 10 C 3.449203 1.526490 2.197941 1.541794 0.000000 11 H 4.946677 3.266537 4.169278 1.110471 2.188714 12 H 4.433716 3.300793 4.206435 1.103773 2.186562 13 H 3.708398 2.189728 2.555165 2.186578 1.103770 14 H 4.309227 2.139544 2.496611 2.188721 1.110485 15 C 3.270233 1.812912 2.366864 3.049006 2.636671 16 H 3.212097 2.345760 2.550205 4.064359 3.524065 17 C 3.818599 2.702181 3.598656 2.636711 3.049109 18 H 4.136962 3.538846 4.399171 3.524243 4.064463 19 O 4.533866 2.651775 2.912255 3.491575 2.934359 20 O 5.147320 3.628538 4.439241 2.934724 3.492080 21 C 5.471044 3.561487 4.086412 3.333633 3.333795 22 H 6.361436 4.530610 4.947932 4.410050 4.410142 23 H 5.785770 3.702863 4.220140 3.023029 3.023318 11 12 13 14 15 11 H 0.000000 12 H 1.767387 0.000000 13 H 2.907687 2.310798 0.000000 14 H 2.307262 2.907901 1.767382 0.000000 15 C 3.307427 4.106314 3.653581 2.725615 0.000000 16 H 4.392616 5.081148 4.435557 3.627288 1.090811 17 C 2.726015 3.653519 4.106473 3.307322 1.520704 18 H 3.627891 4.435608 5.081336 4.392515 2.287669 19 O 3.364206 4.563815 3.932109 2.440887 1.436823 20 O 2.441642 3.932489 4.564288 3.364584 2.365778 21 C 2.770543 4.362742 4.362815 2.770576 2.358136 22 H 3.768976 5.424302 5.424292 3.768884 3.119503 23 H 2.282275 3.910664 3.910813 2.282692 3.002830 16 17 18 19 20 16 H 0.000000 17 C 2.287740 0.000000 18 H 2.659094 1.090838 0.000000 19 O 2.040933 2.365752 3.215909 0.000000 20 O 3.215873 1.436854 2.040894 2.322831 0.000000 21 C 3.171058 2.358114 3.171064 1.445333 1.445313 22 H 3.692125 3.119558 3.692231 2.067093 2.067073 23 H 3.941197 3.002738 3.941132 2.082145 2.082153 21 22 23 21 C 0.000000 22 H 1.098954 0.000000 23 H 1.098554 1.859008 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): 1.9374596 1.1290723 1.0468711 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 385.2151108041 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000178 0.000000 0.000154 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.703819831809E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=2.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-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=5.10D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.39D-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 -0.051604703 0.013770506 -0.027321425 2 1 -0.001117047 0.000690425 -0.000650408 3 6 0.000012179 0.002731805 -0.003777104 4 1 0.002205434 -0.001008347 0.003616652 5 6 0.000010373 -0.002735869 -0.003771836 6 1 0.002206178 0.001011232 0.003616441 7 6 -0.051644695 -0.013792757 -0.027319972 8 1 -0.001120361 -0.000691529 -0.000650940 9 6 -0.000294859 0.000170400 -0.000973885 10 6 -0.000290656 -0.000175839 -0.000964458 11 1 0.000635689 0.000131394 0.001829542 12 1 0.001419732 -0.000580903 -0.002151745 13 1 0.001422210 0.000577088 -0.002152080 14 1 0.000636126 -0.000130176 0.001832764 15 6 0.042376725 0.014289953 0.034340118 16 1 -0.001240063 -0.002922528 -0.000370652 17 6 0.042346523 -0.014260537 0.034348997 18 1 -0.001237178 0.002920319 -0.000370988 19 8 0.004351262 -0.001902170 -0.002814176 20 8 0.004355322 0.001906654 -0.002811211 21 6 0.005937750 0.000000682 -0.002907721 22 1 0.000516548 -0.000000081 -0.000408992 23 1 0.000117511 0.000000278 -0.000166920 ------------------------------------------------------------------- Cartesian Forces: Max 0.051644695 RMS 0.014138799 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 = 0.000005091 at pt 29 Maximum DWI gradient std dev = 0.001388078 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.31947 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944845 -1.315680 0.045382 2 1 0 0.940580 -2.413432 0.016025 3 6 0 2.056480 -0.673191 -0.704050 4 1 0 2.723473 -1.283651 -1.298264 5 6 0 2.056783 0.671920 -0.704714 6 1 0 2.724044 1.281475 -1.299562 7 6 0 0.945515 1.315669 0.044125 8 1 0 0.941604 2.413370 0.013524 9 6 0 0.725569 -0.770065 1.458203 10 6 0 0.725767 0.771600 1.457420 11 1 0 -0.255185 -1.152157 1.811769 12 1 0 1.475524 -1.156629 2.168961 13 1 0 1.475577 1.158719 2.168025 14 1 0 -0.255014 1.154302 1.810291 15 6 0 -0.471180 0.764433 -0.873127 16 1 0 -0.460883 1.317688 -1.815750 17 6 0 -0.471257 -0.765101 -0.872461 18 1 0 -0.460966 -1.319063 -1.814699 19 8 0 -1.672866 1.160961 -0.185645 20 8 0 -1.673192 -1.160936 -0.184959 21 6 0 -2.328190 0.000256 0.370950 22 1 0 -3.369613 0.000294 0.019607 23 1 0 -2.196912 0.000580 1.461749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098153 0.000000 3 C 1.486665 2.189105 0.000000 4 H 2.229333 2.486457 1.081956 0.000000 5 C 2.397833 3.359281 1.345112 2.149659 0.000000 6 H 3.423396 4.308579 2.149650 2.565126 1.081961 7 C 2.631349 3.729210 2.397827 3.423391 1.486637 8 H 3.729188 4.826803 3.359274 4.308574 2.189095 9 C 1.530308 2.196990 2.540876 3.442892 2.920559 10 C 2.529543 3.502598 2.920646 3.976013 2.540937 11 H 2.141713 2.499073 3.450007 4.308363 3.873647 12 H 2.194654 2.549677 2.970760 3.687162 3.455353 13 H 3.303020 4.204472 3.455743 4.420133 2.971094 14 H 3.264258 4.168640 3.873584 4.947536 3.449978 15 C 2.678742 3.589218 2.912802 3.818533 2.535255 16 H 3.517743 4.386429 3.396556 4.144258 2.826670 17 C 1.775082 2.345141 2.535008 3.264429 2.912757 18 H 2.331569 2.552161 2.826345 3.226238 3.396342 19 O 3.611029 4.432500 4.188183 5.151877 3.797219 20 O 2.632702 2.905330 3.797078 4.537088 4.188343 21 C 3.542661 4.078814 4.564482 5.473024 4.564666 22 H 4.510765 4.940025 5.515410 6.364824 5.515569 23 H 3.689075 4.214431 4.820374 5.785941 4.820600 6 7 8 9 10 6 H 0.000000 7 C 2.229312 0.000000 8 H 2.486458 1.098135 0.000000 9 C 3.975926 2.529481 3.502574 0.000000 10 C 3.442969 1.530262 2.197005 1.541665 0.000000 11 H 4.947600 3.264415 4.168809 1.110351 2.188303 12 H 4.419707 3.302740 4.204268 1.103196 2.187806 13 H 3.687533 2.194664 2.549735 2.187822 1.103193 14 H 4.308381 2.141646 2.499103 2.188309 1.110365 15 C 3.264756 1.775454 2.345443 3.036774 2.619959 16 H 3.226688 2.331758 2.552202 4.060191 3.524201 17 C 3.818486 2.678987 3.589404 2.620003 3.036884 18 H 4.143966 3.517844 4.386417 3.524366 4.060292 19 O 4.537416 2.632991 2.905795 3.490499 2.933377 20 O 5.152028 3.611603 4.433082 2.933737 3.491004 21 C 5.473317 3.543200 4.079513 3.331810 3.331973 22 H 6.365083 4.511223 4.940604 4.408347 4.408441 23 H 5.786306 3.689710 4.215353 3.022383 3.022672 11 12 13 14 15 11 H 0.000000 12 H 1.767190 0.000000 13 H 2.909056 2.315348 0.000000 14 H 2.306460 2.909263 1.767184 0.000000 15 C 3.305849 4.090775 3.632345 2.720195 0.000000 16 H 4.393329 5.074430 4.432337 3.635554 1.093040 17 C 2.720586 3.632286 4.090941 3.305757 1.529534 18 H 3.636134 4.432372 5.074612 4.393233 2.286398 19 O 3.368976 4.563743 3.930961 2.448286 1.440109 20 O 2.449029 3.931332 4.564217 3.369358 2.371804 21 C 2.775134 4.363425 4.363504 2.775173 2.362241 22 H 3.773546 5.425269 5.425266 3.773461 3.127586 23 H 2.285087 3.914852 3.915008 2.285503 3.002211 16 17 18 19 20 16 H 0.000000 17 C 2.286463 0.000000 18 H 2.636752 1.093065 0.000000 19 O 2.037329 2.371771 3.205158 0.000000 20 O 3.205114 1.440137 2.037289 2.321898 0.000000 21 C 3.162930 2.362212 3.162940 1.444467 1.444446 22 H 3.683039 3.127632 3.683152 2.065969 2.065950 23 H 3.935807 3.002114 3.935743 2.082071 2.082078 21 22 23 21 C 0.000000 22 H 1.099091 0.000000 23 H 1.098671 1.858763 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): 1.9436692 1.1336932 1.0500788 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 385.5640849817 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.791707646191E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=8.09D-06 Max=8.47D-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=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-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 -0.048566115 0.013038253 -0.026130262 2 1 -0.001279271 0.000683660 -0.000713034 3 6 -0.001037872 0.002004711 -0.002943577 4 1 0.002056330 -0.000975533 0.003664524 5 6 -0.001040766 -0.002007567 -0.002939151 6 1 0.002056893 0.000978631 0.003664478 7 6 -0.048614024 -0.013063965 -0.026134674 8 1 -0.001282746 -0.000684969 -0.000713634 9 6 -0.000531936 0.000200304 -0.001646517 10 6 -0.000528188 -0.000206665 -0.001637904 11 1 0.000706315 0.000075644 0.001859354 12 1 0.001506496 -0.000561927 -0.002323735 13 1 0.001509164 0.000558009 -0.002324445 14 1 0.000706848 -0.000074461 0.001862727 15 6 0.039456780 0.012247888 0.032798366 16 1 -0.000764885 -0.002772894 -0.000071660 17 6 0.039422189 -0.012216797 0.032801397 18 1 -0.000762552 0.002771047 -0.000072416 19 8 0.005049244 -0.001829423 -0.002746531 20 8 0.005052816 0.001834683 -0.002744158 21 6 0.006199952 0.000001126 -0.002913654 22 1 0.000544961 -0.000000019 -0.000423533 23 1 0.000140367 0.000000264 -0.000171960 ------------------------------------------------------------------- Cartesian Forces: Max 0.048614024 RMS 0.013311799 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 = 0.001308158 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.57720 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928178 -1.311213 0.036370 2 1 0 0.934879 -2.410640 0.012900 3 6 0 2.055931 -0.672565 -0.704944 4 1 0 2.731953 -1.287780 -1.282794 5 6 0 2.056233 0.671293 -0.705606 6 1 0 2.732526 1.285618 -1.284092 7 6 0 0.928829 1.311192 0.035111 8 1 0 0.935888 2.410572 0.010397 9 6 0 0.725349 -0.769989 1.457501 10 6 0 0.725549 0.771522 1.456721 11 1 0 -0.252086 -1.151974 1.819672 12 1 0 1.482102 -1.158949 2.158872 13 1 0 1.482167 1.161022 2.157932 14 1 0 -0.251913 1.154124 1.818208 15 6 0 -0.457738 0.768428 -0.861791 16 1 0 -0.463239 1.306425 -1.815779 17 6 0 -0.457828 -0.769084 -0.861125 18 1 0 -0.463314 -1.307807 -1.814731 19 8 0 -1.671431 1.160488 -0.186364 20 8 0 -1.671757 -1.160461 -0.185677 21 6 0 -2.325946 0.000257 0.369918 22 1 0 -3.367248 0.000294 0.017787 23 1 0 -2.196263 0.000581 1.461016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099698 0.000000 3 C 1.493066 2.189284 0.000000 4 H 2.234804 2.483770 1.081391 0.000000 5 C 2.398618 3.357380 1.343858 2.151211 0.000000 6 H 3.426780 4.309994 2.151202 2.573398 1.081394 7 C 2.622406 3.721904 2.398611 3.426775 1.493041 8 H 3.721884 4.821213 3.357372 4.309988 2.189275 9 C 1.534170 2.196022 2.540888 3.435663 2.920202 10 C 2.529079 3.500656 2.920291 3.971312 2.540949 11 H 2.144421 2.501509 3.454050 4.306765 3.876811 12 H 2.198870 2.543891 2.960961 3.663849 3.447411 13 H 3.304523 4.202077 3.447797 4.404224 2.961290 14 H 3.262737 4.168352 3.876756 4.947986 3.454027 15 C 2.655629 3.579237 2.901654 3.818294 2.520690 16 H 3.495501 4.372114 3.390660 4.150088 2.825529 17 C 1.737934 2.323416 2.520455 3.259073 2.901616 18 H 2.315780 2.551749 2.825200 3.239304 3.390444 19 O 3.594007 4.425553 4.185957 5.156159 3.795314 20 O 2.613750 2.897746 3.795173 4.540103 4.186115 21 C 3.524277 4.070978 4.561673 5.474745 4.561856 22 H 4.491223 4.931625 5.512346 6.367959 5.512502 23 H 3.675942 4.208928 4.819301 5.785817 4.819525 6 7 8 9 10 6 H 0.000000 7 C 2.234787 0.000000 8 H 2.483774 1.099680 0.000000 9 C 3.971223 2.529014 3.500629 0.000000 10 C 3.435739 1.534125 2.196038 1.541511 0.000000 11 H 4.948041 3.262883 4.168512 1.110162 2.187999 12 H 4.403801 3.304250 4.201877 1.102672 2.189088 13 H 3.664212 2.198886 2.543954 2.189105 1.102669 14 H 4.306789 2.144355 2.501543 2.188004 1.110176 15 C 3.259388 1.738274 2.323692 3.024159 2.603013 16 H 3.239760 2.315960 2.551787 4.054455 3.522584 17 C 3.818254 2.655863 3.579414 2.603063 3.024278 18 H 4.149798 3.495588 4.372093 3.522737 4.054553 19 O 4.540430 2.614023 2.898196 3.489067 2.931985 20 O 5.156309 3.594561 4.426120 2.932341 3.489571 21 C 5.475038 3.524799 4.071662 3.329642 3.329806 22 H 6.368217 4.491663 4.932188 4.406299 4.406395 23 H 5.786182 3.676562 4.209836 3.021524 3.021813 11 12 13 14 15 11 H 0.000000 12 H 1.767063 0.000000 13 H 2.910671 2.319971 0.000000 14 H 2.306099 2.910870 1.767058 0.000000 15 C 3.304615 4.074575 3.610552 2.715423 0.000000 16 H 4.393725 5.065597 4.426751 3.643311 1.095247 17 C 2.715806 3.610499 4.074751 3.304536 1.537512 18 H 3.643870 4.426774 5.065774 4.393637 2.284486 19 O 3.374345 4.563408 3.929492 2.456294 1.443248 20 O 2.457023 3.929852 4.563882 3.374732 2.377306 21 C 2.780345 4.364097 4.364183 2.780390 2.365880 22 H 3.778723 5.426259 5.426264 3.778644 3.135113 23 H 2.288415 3.919424 3.919587 2.288831 3.001248 16 17 18 19 20 16 H 0.000000 17 C 2.284542 0.000000 18 H 2.614232 1.095271 0.000000 19 O 2.033721 2.377264 3.194309 0.000000 20 O 3.194257 1.443270 2.033682 2.320950 0.000000 21 C 3.154841 2.365843 3.154856 1.443598 1.443577 22 H 3.674399 3.135148 3.674518 2.064830 2.064810 23 H 3.930138 3.001146 3.930077 2.081992 2.081999 21 22 23 21 C 0.000000 22 H 1.099230 0.000000 23 H 1.098778 1.858525 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): 1.9502844 1.1385934 1.0534367 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 385.9444114987 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000267 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.873593556304E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=2.64D-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=4.97D-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 -0.044389663 0.011810029 -0.024089622 2 1 -0.001390803 0.000638273 -0.000750743 3 6 -0.001982293 0.001439702 -0.002101916 4 1 0.001870295 -0.000920079 0.003647457 5 6 -0.001986747 -0.001441403 -0.002098285 6 1 0.001870596 0.000923373 0.003647589 7 6 -0.044444436 -0.011838523 -0.024099925 8 1 -0.001394417 -0.000639784 -0.000751440 9 6 -0.000680322 0.000210806 -0.002246523 10 6 -0.000677210 -0.000218087 -0.002239168 11 1 0.000767769 0.000015815 0.001842819 12 1 0.001558590 -0.000517912 -0.002434929 13 1 0.001561427 0.000513997 -0.002436102 14 1 0.000768427 -0.000014694 0.001846298 15 6 0.035456515 0.010085627 0.030344051 16 1 -0.000356075 -0.002574296 0.000142205 17 6 0.035418712 -0.010053844 0.030341249 18 1 -0.000354366 0.002572889 0.000141037 19 8 0.005646291 -0.001701868 -0.002619770 20 8 0.005649198 0.001708038 -0.002617971 21 6 0.006359100 0.000001642 -0.002861092 22 1 0.000565405 0.000000057 -0.000431129 23 1 0.000164007 0.000000244 -0.000174091 ------------------------------------------------------------------- Cartesian Forces: Max 0.044444436 RMS 0.012150414 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 = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351317 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.83492 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911574 -1.306845 0.027349 2 1 0 0.928166 -2.407844 0.009326 3 6 0 2.054970 -0.672070 -0.705597 4 1 0 2.740422 -1.292056 -1.265901 5 6 0 2.055270 0.670798 -0.706258 6 1 0 2.740996 1.289909 -1.267198 7 6 0 0.912203 1.306812 0.026085 8 1 0 0.929157 2.407768 0.006819 9 6 0 0.725069 -0.769905 1.456504 10 6 0 0.725269 0.771435 1.455726 11 1 0 -0.248396 -1.152061 1.828251 12 1 0 1.489569 -1.161257 2.147341 13 1 0 1.489647 1.163312 2.146394 14 1 0 -0.248220 1.154216 1.826804 15 6 0 -0.444627 0.771981 -0.850380 16 1 0 -0.464115 1.294964 -1.814990 17 6 0 -0.444732 -0.772625 -0.849716 18 1 0 -0.464183 -1.296352 -1.813948 19 8 0 -1.669684 1.160011 -0.187113 20 8 0 -1.670009 -1.159982 -0.186426 21 6 0 -2.323416 0.000257 0.368806 22 1 0 -3.364553 0.000295 0.015751 23 1 0 -2.195430 0.000582 1.460200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101271 0.000000 3 C 1.499168 2.189455 0.000000 4 H 2.239955 2.481020 1.080818 0.000000 5 C 2.399435 3.355660 1.342868 2.153004 0.000000 6 H 3.430127 4.311525 2.152996 2.581966 1.080821 7 C 2.613658 3.714728 2.399428 3.430121 1.499148 8 H 3.714712 4.815612 3.355651 4.311518 2.189446 9 C 1.538042 2.195089 2.540254 3.427212 2.919349 10 C 2.528679 3.498721 2.919440 3.965613 2.540315 11 H 2.147728 2.503952 3.457784 4.304232 3.879874 12 H 2.202189 2.537766 2.949277 3.637576 3.437945 13 H 3.305480 4.199461 3.438324 4.386004 2.949597 14 H 3.261898 4.168378 3.879828 4.947833 3.457768 15 C 2.632719 3.568605 2.890369 3.818042 2.506091 16 H 3.472197 4.356302 3.383160 4.154905 2.822441 17 C 1.701235 2.301465 2.505872 3.253955 2.890339 18 H 2.298520 2.549192 2.822110 3.251134 3.382942 19 O 3.576907 4.417805 4.183108 5.159985 3.792640 20 O 2.594579 2.888943 3.792501 4.542533 4.183262 21 C 3.505749 4.062138 4.558140 5.475838 4.558320 22 H 4.471467 4.922053 5.508507 6.370520 5.508661 23 H 3.662772 4.202666 4.817576 5.784909 4.817798 6 7 8 9 10 6 H 0.000000 7 C 2.239945 0.000000 8 H 2.481025 1.101255 0.000000 9 C 3.965520 2.528610 3.498692 0.000000 10 C 3.427285 1.538000 2.195106 1.541340 0.000000 11 H 4.947877 3.262031 4.168528 1.109898 2.187838 12 H 4.385586 3.305215 4.199266 1.102213 2.190384 13 H 3.637927 2.202213 2.537834 2.190401 1.102209 14 H 4.304262 2.147663 2.503988 2.187842 1.109911 15 C 3.254256 1.701536 2.301711 3.011198 2.585882 16 H 3.251590 2.298684 2.549221 4.047285 3.519418 17 C 3.818010 2.632938 3.568771 2.585941 3.011327 18 H 4.154618 3.472265 4.356270 3.519563 4.047382 19 O 4.542857 2.594830 2.889375 3.487247 2.930139 20 O 5.160135 3.577436 4.418354 2.930490 3.487749 21 C 5.476128 3.506248 4.062804 3.327085 3.327250 22 H 6.370776 4.471883 4.922597 4.403860 4.403956 23 H 5.785271 3.663373 4.203559 3.020426 3.020715 11 12 13 14 15 11 H 0.000000 12 H 1.767038 0.000000 13 H 2.912553 2.324570 0.000000 14 H 2.306277 2.912742 1.767033 0.000000 15 C 3.303863 4.057691 3.588205 2.711456 0.000000 16 H 4.394050 5.054698 4.418946 3.650902 1.097435 17 C 2.711831 3.588162 4.057876 3.303800 1.544607 18 H 3.651438 4.418960 5.054870 4.393972 2.281851 19 O 3.380447 4.562766 3.927676 2.465047 1.446117 20 O 2.465759 3.928027 4.563241 3.380841 2.382200 21 C 2.786310 4.364763 4.364856 2.786362 2.368928 22 H 3.784642 5.427281 5.427293 3.784571 3.141918 23 H 2.292376 3.924442 3.924614 2.292792 2.999858 16 17 18 19 20 16 H 0.000000 17 C 2.281898 0.000000 18 H 2.591316 1.097456 0.000000 19 O 2.030170 2.382148 3.183322 0.000000 20 O 3.183263 1.446133 2.030133 2.319993 0.000000 21 C 3.146781 2.368881 3.146801 1.442719 1.442699 22 H 3.666104 3.141941 3.666229 2.063656 2.063637 23 H 3.924251 2.999751 3.924194 2.081904 2.081911 21 22 23 21 C 0.000000 22 H 1.099370 0.000000 23 H 1.098873 1.858301 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): 1.9572947 1.1438098 1.0569627 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 386.3574296189 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000318 0.000000 0.000220 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947376185647E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-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=4.80D-09 Max=3.56D-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 -0.039008250 0.010059811 -0.021178251 2 1 -0.001441906 0.000552058 -0.000757817 3 6 -0.002790367 0.000994035 -0.001245165 4 1 0.001649347 -0.000838386 0.003552805 5 6 -0.002796800 -0.000994636 -0.001242361 6 1 0.001649294 0.000841848 0.003553117 7 6 -0.039067666 -0.010089945 -0.021193737 8 1 -0.001445616 -0.000553735 -0.000758627 9 6 -0.000715312 0.000198049 -0.002732982 10 6 -0.000712991 -0.000206228 -0.002727288 11 1 0.000816956 -0.000044463 0.001776341 12 1 0.001569586 -0.000447046 -0.002470198 13 1 0.001572550 0.000443246 -0.002471902 14 1 0.000817766 0.000045491 0.001779861 15 6 0.030339221 0.007802485 0.026894301 16 1 -0.000032449 -0.002329775 0.000265607 17 6 0.030300383 -0.007771474 0.026886376 18 1 -0.000031355 0.002328851 0.000264096 19 8 0.006086570 -0.001509849 -0.002424926 20 8 0.006088673 0.001517044 -0.002423694 21 6 0.006389301 0.000002251 -0.002743182 22 1 0.000575059 0.000000146 -0.000429706 23 1 0.000188007 0.000000221 -0.000172669 ------------------------------------------------------------------- Cartesian Forces: Max 0.039067666 RMS 0.010635574 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 = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001563139 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09264 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895041 -1.302697 0.018404 2 1 0 0.920276 -2.405171 0.005233 3 6 0 2.053516 -0.671680 -0.705951 4 1 0 2.748994 -1.296520 -1.247074 5 6 0 2.053812 0.670407 -0.706610 6 1 0 2.749566 1.294392 -1.248370 7 6 0 0.895642 1.302650 0.017132 8 1 0 0.921247 2.405086 0.002721 9 6 0 0.724759 -0.769819 1.455153 10 6 0 0.724960 0.771345 1.454377 11 1 0 -0.243902 -1.152491 1.837714 12 1 0 1.498200 -1.163479 2.134028 13 1 0 1.498296 1.165515 2.133071 14 1 0 -0.243721 1.154652 1.836286 15 6 0 -0.432004 0.775038 -0.838956 16 1 0 -0.463624 1.283115 -1.813632 17 6 0 -0.432126 -0.775668 -0.838297 18 1 0 -0.463687 -1.284506 -1.812599 19 8 0 -1.667539 1.159536 -0.187903 20 8 0 -1.667863 -1.159505 -0.187215 21 6 0 -2.320501 0.000259 0.367587 22 1 0 -3.361408 0.000296 0.013426 23 1 0 -2.194329 0.000583 1.459273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102842 0.000000 3 C 1.504971 2.189751 0.000000 4 H 2.244686 2.478223 1.080245 0.000000 5 C 2.400320 3.354223 1.342088 2.155036 0.000000 6 H 3.433490 4.313304 2.155028 2.590912 1.080247 7 C 2.605347 3.707922 2.400313 3.433484 1.504956 8 H 3.707908 4.810258 3.354212 4.313297 2.189741 9 C 1.541818 2.194282 2.538818 3.417159 2.917851 10 C 2.528358 3.496916 2.917944 3.958613 2.538878 11 H 2.151659 2.506492 3.461147 4.300475 3.882787 12 H 2.204325 2.531317 2.935255 3.607498 3.426525 13 H 3.305722 4.196617 3.426893 4.364773 2.935561 14 H 3.261907 4.168931 3.882751 4.946887 3.461138 15 C 2.610191 3.557394 2.878974 3.817939 2.491534 16 H 3.448007 4.338999 3.374045 4.158896 2.817515 17 C 1.665253 2.279433 2.491335 3.249294 2.878952 18 H 2.280142 2.544751 2.817187 3.262098 3.373826 19 O 3.559771 4.409221 4.179471 5.163314 3.789031 20 O 2.575123 2.878747 3.788894 4.544304 4.179619 21 C 3.487023 4.052164 4.553681 5.476179 4.553857 22 H 4.451424 4.911126 5.503677 6.372409 5.503827 23 H 3.649500 4.195551 4.815010 5.783012 4.815228 6 7 8 9 10 6 H 0.000000 7 C 2.244682 0.000000 8 H 2.478229 1.102828 0.000000 9 C 3.958516 2.528286 3.496882 0.000000 10 C 3.417228 1.541781 2.194298 1.541164 0.000000 11 H 4.946918 3.262023 4.169068 1.109547 2.187872 12 H 4.364363 3.305468 4.196427 1.101841 2.191659 13 H 3.607829 2.204358 2.531385 2.191677 1.101836 14 H 4.300511 2.151597 2.506531 2.187876 1.109560 15 C 3.249574 1.665504 2.279641 2.997936 2.568649 16 H 3.262551 2.280281 2.544765 4.038780 3.514901 17 C 3.817915 2.610389 3.557545 2.568721 2.998075 18 H 4.158614 3.448052 4.338954 3.515040 4.038878 19 O 4.544622 2.575347 2.879157 3.484986 2.927768 20 O 5.163462 3.560270 4.409748 2.928116 3.485485 21 C 5.476466 3.487494 4.052808 3.324067 3.324232 22 H 6.372662 4.451810 4.911646 4.400956 4.401053 23 H 5.783370 3.650077 4.196426 3.019041 3.019329 11 12 13 14 15 11 H 0.000000 12 H 1.767157 0.000000 13 H 2.914728 2.328994 0.000000 14 H 2.307144 2.914905 1.767151 0.000000 15 C 3.303833 4.040071 3.565315 2.708593 0.000000 16 H 4.394631 5.041687 4.409016 3.658793 1.099607 17 C 2.708958 3.565288 4.040266 3.303790 1.550707 18 H 3.659305 4.409027 5.041853 4.394569 2.278312 19 O 3.387527 4.561762 3.925489 2.474797 1.448536 20 O 2.475490 3.925830 4.562237 3.387928 2.386330 21 C 2.793272 4.365442 4.365542 2.793334 2.371171 22 H 3.791542 5.428363 5.428384 3.791481 3.147728 23 H 2.297164 3.930026 3.930209 2.297582 2.997904 16 17 18 19 20 16 H 0.000000 17 C 2.278346 0.000000 18 H 2.567621 1.099625 0.000000 19 O 2.026741 2.386268 3.172103 0.000000 20 O 3.172037 1.448545 2.026705 2.319042 0.000000 21 C 3.138699 2.371113 3.138724 1.441823 1.441802 22 H 3.657994 3.147736 3.658123 2.062418 2.062399 23 H 3.918180 2.997791 3.918126 2.081795 2.081801 21 22 23 21 C 0.000000 22 H 1.099508 0.000000 23 H 1.098953 1.858103 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): 1.9646971 1.1494092 1.0606884 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 386.8059145330 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000378 0.000000 0.000240 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101083824263 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=6.03D-06 Max=5.53D-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=3.40D-08 Max=2.68D-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 -0.032366513 0.007775319 -0.017394145 2 1 -0.001420765 0.000424221 -0.000727353 3 6 -0.003417110 0.000632942 -0.000359556 4 1 0.001392702 -0.000722979 0.003359141 5 6 -0.003425823 -0.000632489 -0.000357673 6 1 0.001392201 0.000726554 0.003359613 7 6 -0.032426738 -0.007805279 -0.017413083 8 1 -0.001424486 -0.000425975 -0.000728266 9 6 -0.000603505 0.000155670 -0.003056547 10 6 -0.000602061 -0.000164687 -0.003052832 11 1 0.000849449 -0.000100821 0.001652876 12 1 0.001529115 -0.000346208 -0.002407361 13 1 0.001532132 0.000342646 -0.002409624 14 1 0.000850430 0.000101724 0.001656336 15 6 0.024093414 0.005415755 0.022357695 16 1 0.000190879 -0.002034838 0.000296711 17 6 0.024057121 -0.005387665 0.022346359 18 1 0.000191451 0.002034395 0.000294996 19 8 0.006290863 -0.001237081 -0.002146037 20 8 0.006292073 0.001245392 -0.002145363 21 6 0.006244371 0.000002960 -0.002544091 22 1 0.000569097 0.000000243 -0.000415401 23 1 0.000211706 0.000000201 -0.000166397 ------------------------------------------------------------------- Cartesian Forces: Max 0.032426738 RMS 0.008755466 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 = 0.002057127 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.35033 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878608 -1.298985 0.009665 2 1 0 0.910884 -2.402839 0.000498 3 6 0 2.051405 -0.671381 -0.705861 4 1 0 2.757867 -1.301205 -1.225434 5 6 0 2.051696 0.670109 -0.706520 6 1 0 2.758435 1.299102 -1.226726 7 6 0 0.879175 1.298922 0.008382 8 1 0 0.911830 2.402742 -0.002020 9 6 0 0.724492 -0.769745 1.453342 10 6 0 0.724694 0.771265 1.452567 11 1 0 -0.238197 -1.153399 1.848449 12 1 0 1.508514 -1.165461 2.118353 13 1 0 1.508630 1.167474 2.117378 14 1 0 -0.238010 1.155565 1.847044 15 6 0 -0.420163 0.777470 -0.827660 16 1 0 -0.461868 1.270580 -1.812031 17 6 0 -0.420304 -0.778085 -0.827008 18 1 0 -0.461929 -1.271973 -1.811008 19 8 0 -1.664849 1.159087 -0.188742 20 8 0 -1.665172 -1.159052 -0.188055 21 6 0 -2.317020 0.000261 0.366214 22 1 0 -3.357607 0.000298 0.010689 23 1 0 -2.192797 0.000584 1.458184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104364 0.000000 3 C 1.510403 2.190361 0.000000 4 H 2.248798 2.475450 1.079686 0.000000 5 C 2.401330 3.353257 1.341490 2.157320 0.000000 6 H 3.436927 4.315540 2.157312 2.600307 1.079688 7 C 2.597907 3.701905 2.401325 3.436924 1.510396 8 H 3.701895 4.805582 3.353245 4.315532 2.190349 9 C 1.545331 2.193740 2.536243 3.404836 2.915416 10 C 2.528160 3.495442 2.915511 3.949762 2.536301 11 H 2.156287 2.509265 3.463975 4.294998 3.885441 12 H 2.204807 2.524594 2.918052 3.572145 3.412370 13 H 3.304966 4.193521 3.412722 4.339281 2.918337 14 H 3.263068 4.170364 3.885419 4.944808 3.463973 15 C 2.588356 3.545687 2.867517 3.818244 2.477153 16 H 3.423174 4.320153 3.363238 4.162315 2.810822 17 C 1.630501 2.257577 2.476976 3.245485 2.867502 18 H 2.261111 2.538706 2.810500 3.272742 3.363017 19 O 3.542691 4.399719 4.174754 5.166060 3.784164 20 O 2.555287 2.866815 3.784032 4.545288 4.174894 21 C 3.468026 4.040792 4.547921 5.475549 4.548091 22 H 4.430989 4.898489 5.497455 6.373456 5.497599 23 H 3.636016 4.187377 4.811224 5.779752 4.811437 6 7 8 9 10 6 H 0.000000 7 C 2.248802 0.000000 8 H 2.475454 1.104352 0.000000 9 C 3.949660 2.528086 3.495404 0.000000 10 C 3.404897 1.545302 2.193755 1.541011 0.000000 11 H 4.944822 3.263165 4.170484 1.109086 2.188199 12 H 4.338885 3.304728 4.193339 1.101600 2.192842 13 H 3.572447 2.204849 2.524661 2.192860 1.101595 14 H 4.295038 2.156231 2.509307 2.188203 1.109098 15 C 3.245741 1.630692 2.257741 2.984473 2.551504 16 H 3.273185 2.261217 2.538695 4.029024 3.509251 17 C 3.818228 2.588529 3.545821 2.551592 2.984623 18 H 4.162037 3.423191 4.320090 3.509388 4.029122 19 O 4.545597 2.555478 2.867197 3.482209 2.924759 20 O 5.166203 3.543152 4.400219 2.925105 3.482704 21 C 5.475828 3.468462 4.041409 3.320474 3.320638 22 H 6.373701 4.431338 4.898979 4.397471 4.397566 23 H 5.780103 3.636567 4.188230 3.017284 3.017571 11 12 13 14 15 11 H 0.000000 12 H 1.767483 0.000000 13 H 2.917221 2.332935 0.000000 14 H 2.308965 2.917382 1.767477 0.000000 15 C 3.304985 4.021662 3.541977 2.707430 0.000000 16 H 4.396000 5.026392 4.397016 3.667720 1.101763 17 C 2.707783 3.541970 4.021865 3.304964 1.555555 18 H 3.668206 4.397029 5.026552 4.395956 2.273529 19 O 3.396037 4.560312 3.922911 2.486022 1.450204 20 O 2.486691 3.923244 4.560786 3.396450 2.389406 21 C 2.801687 4.366189 4.366299 2.801762 2.372226 22 H 3.799881 5.429584 5.429614 3.799833 3.152048 23 H 2.303137 3.936393 3.936589 2.303559 2.995141 16 17 18 19 20 16 H 0.000000 17 C 2.273550 0.000000 18 H 2.542553 1.101778 0.000000 19 O 2.023526 2.389332 3.160508 0.000000 20 O 3.160435 1.450204 2.023493 2.318138 0.000000 21 C 3.130503 2.372157 3.130533 1.440896 1.440876 22 H 3.649826 3.152042 3.649960 2.061067 2.061050 23 H 3.911945 2.995022 3.911895 2.081640 2.081645 21 22 23 21 C 0.000000 22 H 1.099646 0.000000 23 H 1.099013 1.857963 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): 1.9724834 1.1555102 1.0646660 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 387.2943720292 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106175990327 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.68D-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 -0.024502275 0.004998866 -0.012811496 2 1 -0.001310830 0.000258079 -0.000650187 3 6 -0.003784514 0.000329380 0.000572369 4 1 0.001095709 -0.000560708 0.003030446 5 6 -0.003795548 -0.000327860 0.000573166 6 1 0.001094674 0.000564281 0.003031027 7 6 -0.024557442 -0.005025975 -0.012830823 8 1 -0.001314406 -0.000259750 -0.000651147 9 6 -0.000296593 0.000074470 -0.003146719 10 6 -0.000295959 -0.000084185 -0.003145158 11 1 0.000857867 -0.000146440 0.001459229 12 1 0.001418766 -0.000211523 -0.002212175 13 1 0.001421690 0.000208323 -0.002214931 14 1 0.000859036 0.000147173 0.001462470 15 6 0.016829109 0.003010931 0.016674936 16 1 0.000299832 -0.001675065 0.000238146 17 6 0.016800522 -0.002988733 0.016663195 18 1 0.000300080 0.001675001 0.000236484 19 8 0.006132917 -0.000858478 -0.001756305 20 8 0.006133263 0.000867936 -0.001756171 21 6 0.005841675 0.000003746 -0.002232694 22 1 0.000538928 0.000000337 -0.000380891 23 1 0.000233499 0.000000196 -0.000152772 ------------------------------------------------------------------- Cartesian Forces: Max 0.024557442 RMS 0.006533269 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 = 0.000006686 at pt 19 Maximum DWI gradient std dev = 0.003131476 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 3.60792 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862385 -1.296178 0.001383 2 1 0 0.899358 -2.401288 -0.005092 3 6 0 2.048297 -0.671181 -0.704942 4 1 0 2.767385 -1.306045 -1.199410 5 6 0 2.048578 0.669911 -0.705600 6 1 0 2.767940 1.303975 -1.200697 7 6 0 0.862911 1.296095 0.000085 8 1 0 0.900272 2.401176 -0.007619 9 6 0 0.724474 -0.769722 1.450862 10 6 0 0.724677 0.771234 1.450088 11 1 0 -0.230439 -1.155043 1.861197 12 1 0 1.521537 -1.166813 2.099319 13 1 0 1.521681 1.168798 2.098318 14 1 0 -0.230241 1.157216 1.859822 15 6 0 -0.409749 0.779016 -0.816920 16 1 0 -0.458996 1.256968 -1.810750 17 6 0 -0.409909 -0.779617 -0.816277 18 1 0 -0.459055 -1.258361 -1.809741 19 8 0 -1.661352 1.158732 -0.189632 20 8 0 -1.661676 -1.158691 -0.188944 21 6 0 -2.312638 0.000264 0.364615 22 1 0 -3.352772 0.000301 0.007355 23 1 0 -2.190468 0.000586 1.456851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 C 1.515224 2.191602 0.000000 4 H 2.251894 2.472949 1.079184 0.000000 5 C 2.402579 3.353160 1.341092 2.159845 0.000000 6 H 3.440485 4.318569 2.159838 2.610020 1.079185 7 C 2.592273 3.697566 2.402577 3.440485 1.515224 8 H 3.697559 4.802465 3.353148 4.318560 2.191589 9 C 1.548278 2.193717 2.531740 3.388963 2.911379 10 C 2.528222 3.494705 2.911475 3.937967 2.531793 11 H 2.161733 2.512490 3.465809 4.286848 3.887522 12 H 2.202851 2.517852 2.896033 3.528900 3.393950 13 H 3.302713 4.190123 3.394276 4.307160 2.896285 14 H 3.266002 4.173350 3.887516 4.940881 3.465815 15 C 2.567952 3.533718 2.856152 3.819418 2.463264 16 H 3.398298 4.299810 3.350685 4.165610 2.802484 17 C 1.598166 2.236520 2.463115 3.243319 2.856141 18 H 2.242276 2.531467 2.802173 3.284005 3.350459 19 O 3.525950 4.389196 4.168408 5.168026 3.777400 20 O 2.534958 2.852498 3.777277 4.545254 4.168537 21 C 3.448691 4.027537 4.540104 5.473504 4.540263 22 H 4.410038 4.883482 5.489062 6.373315 5.489195 23 H 3.622139 4.177715 4.805388 5.774367 4.805591 6 7 8 9 10 6 H 0.000000 7 C 2.251905 0.000000 8 H 2.472948 1.105739 0.000000 9 C 3.937860 2.528145 3.494663 0.000000 10 C 3.389012 1.548256 2.193731 1.540957 0.000000 11 H 4.940875 3.266072 4.173449 1.108470 2.189018 12 H 4.306787 3.302497 4.189952 1.101583 2.193744 13 H 3.529155 2.202899 2.517911 2.193763 1.101578 14 H 4.286888 2.161687 2.512535 2.189022 1.108481 15 C 3.243544 1.598291 2.236633 2.971176 2.535017 16 H 3.284432 2.242341 2.531422 4.018232 3.502868 17 C 3.819406 2.568092 3.533828 2.535121 2.971335 18 H 4.165333 3.398280 4.299723 3.503005 4.018328 19 O 4.545545 2.535107 2.852843 3.478840 2.920954 20 O 5.168159 3.526365 4.389659 2.921297 3.479327 21 C 5.473768 3.449083 4.028117 3.316151 3.316312 22 H 6.373545 4.410342 4.883933 4.393243 4.393336 23 H 5.774703 3.622656 4.178537 3.015012 3.015296 11 12 13 14 15 11 H 0.000000 12 H 1.768123 0.000000 13 H 2.919997 2.335611 0.000000 14 H 2.312259 2.920135 1.768118 0.000000 15 C 3.308330 4.002570 3.518660 2.709282 0.000000 16 H 4.399231 5.008579 4.383111 3.679046 1.103884 17 C 2.709616 3.518679 4.002776 3.308339 1.558633 18 H 3.679501 4.383135 5.008726 4.399211 2.266942 19 O 3.406900 4.558315 3.920015 2.499669 1.450581 20 O 2.500307 3.920339 4.558786 3.407327 2.390896 21 C 2.812480 4.367168 4.367287 2.812572 2.371385 22 H 3.810579 5.431146 5.431187 3.810549 3.153919 23 H 2.310993 3.943928 3.944141 2.311421 2.991145 16 17 18 19 20 16 H 0.000000 17 C 2.266951 0.000000 18 H 2.515329 1.103894 0.000000 19 O 2.020726 2.390814 3.148430 0.000000 20 O 3.148349 1.450573 2.020696 2.317423 0.000000 21 C 3.122100 2.371307 3.122136 1.439935 1.439915 22 H 3.641244 3.153899 3.641382 2.059530 2.059515 23 H 3.905599 2.991022 3.905555 2.081387 2.081390 21 22 23 21 C 0.000000 22 H 1.099779 0.000000 23 H 1.099047 1.857952 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): 1.9805573 1.1623149 1.0689667 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 387.8270823150 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000579 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109830454654 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=9.25D-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=1.96D-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=3.61D-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 -0.015766819 0.001947279 -0.007735543 2 1 -0.001087978 0.000069704 -0.000514200 3 6 -0.003738715 0.000066893 0.001553140 4 1 0.000747828 -0.000331801 0.002506686 5 6 -0.003751520 -0.000064184 0.001552662 6 1 0.000746250 0.000335146 0.002507249 7 6 -0.015809397 -0.001968054 -0.007751018 8 1 -0.001091130 -0.000071059 -0.000515059 9 6 0.000268464 -0.000053680 -0.002886939 10 6 0.000268686 0.000043605 -0.002887365 11 1 0.000828128 -0.000167324 0.001171414 12 1 0.001203750 -0.000043635 -0.001832915 13 1 0.001206314 0.000040898 -0.001835900 14 1 0.000829482 0.000167817 0.001174181 15 6 0.009034900 0.000856043 0.009956698 16 1 0.000280263 -0.001222951 0.000103910 17 6 0.009019949 -0.000843265 0.009948762 18 1 0.000280492 0.001223010 0.000102684 19 8 0.005391936 -0.000345212 -0.001214446 20 8 0.005391623 0.000355659 -0.001214741 21 6 0.005030563 0.000004485 -0.001750893 22 1 0.000468458 0.000000404 -0.000311517 23 1 0.000248474 0.000000224 -0.000126850 ------------------------------------------------------------------- Cartesian Forces: Max 0.015809397 RMS 0.004104219 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 = 0.000006131 at pt 28 Maximum DWI gradient std dev = 0.005666895 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25724 NET REACTION COORDINATE UP TO THIS POINT = 3.86516 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846837 -1.295418 -0.005839 2 1 0 0.884660 -2.401548 -0.011751 3 6 0 2.043525 -0.671133 -0.702003 4 1 0 2.777966 -1.310366 -1.166617 5 6 0 2.043787 0.669867 -0.702663 6 1 0 2.778494 1.308344 -1.167900 7 6 0 0.847317 1.295312 -0.007154 8 1 0 0.885529 2.401418 -0.014289 9 6 0 0.725437 -0.769866 1.447352 10 6 0 0.725641 0.771365 1.446577 11 1 0 -0.218764 -1.157886 1.877208 12 1 0 1.539255 -1.166441 2.075671 13 1 0 1.539439 1.168389 2.074628 14 1 0 -0.218547 1.160066 1.875872 15 6 0 -0.402377 0.779258 -0.808341 16 1 0 -0.455628 1.242368 -1.811111 17 6 0 -0.402547 -0.779850 -0.807703 18 1 0 -0.455681 -1.243763 -1.810114 19 8 0 -1.656670 1.158733 -0.190478 20 8 0 -1.656994 -1.158681 -0.189791 21 6 0 -2.306771 0.000270 0.362755 22 1 0 -3.346290 0.000308 0.003351 23 1 0 -2.186427 0.000591 1.455185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106792 0.000000 3 C 1.518696 2.194027 0.000000 4 H 2.253195 2.471639 1.078837 0.000000 5 C 2.404288 3.354777 1.341000 2.162313 0.000000 6 H 3.444018 4.322798 2.162306 2.618710 1.078838 7 C 2.590731 3.697052 2.404295 3.444027 1.518702 8 H 3.697048 4.802967 3.354768 4.322791 2.194012 9 C 1.550067 2.194703 2.523258 3.367172 2.904040 10 C 2.528990 3.495623 2.904137 3.921023 2.523300 11 H 2.168014 2.516427 3.465142 4.274168 3.887873 12 H 2.197444 2.512233 2.866198 3.473838 3.368341 13 H 3.298240 4.186426 3.368623 4.264252 2.866398 14 H 3.271893 4.179148 3.887891 4.933443 3.465154 15 C 2.551240 3.522577 2.845589 3.822234 2.450888 16 H 3.375764 4.279275 3.337270 4.169886 2.793473 17 C 1.571546 2.218186 2.450767 3.244369 2.845569 18 H 2.225900 2.524102 2.793178 3.297725 3.337030 19 O 3.510627 4.377888 4.159508 5.168684 3.767587 20 O 2.514301 2.834859 3.767480 4.543795 4.159617 21 C 3.429274 4.011760 4.528749 5.469122 4.528889 22 H 4.388770 4.865190 5.477085 6.371279 5.477198 23 H 3.607620 4.165783 4.795536 5.765211 4.795723 6 7 8 9 10 6 H 0.000000 7 C 2.253208 0.000000 8 H 2.471628 1.106788 0.000000 9 C 3.920911 2.528914 3.495578 0.000000 10 C 3.367201 1.550051 2.194713 1.541231 0.000000 11 H 4.933409 3.271931 4.179219 1.107634 2.190743 12 H 4.263921 3.298055 4.186277 1.101978 2.193814 13 H 3.474022 2.197489 2.512277 2.193834 1.101973 14 H 4.274200 2.167981 2.516475 2.190747 1.107643 15 C 3.244558 1.571607 2.218247 2.959713 2.521336 16 H 3.298123 2.225923 2.524018 4.007691 3.497109 17 C 3.822213 2.551340 3.522656 2.521452 2.959873 18 H 4.169601 3.375703 4.279155 3.497243 4.007779 19 O 4.544053 2.514402 2.835151 3.475114 2.916403 20 O 5.168797 3.510985 4.378302 2.916744 3.475590 21 C 5.469359 3.429613 4.012287 3.311156 3.311311 22 H 6.371480 4.389019 4.865586 4.388311 4.388399 23 H 5.765521 3.608095 4.166562 3.012079 3.012359 11 12 13 14 15 11 H 0.000000 12 H 1.769207 0.000000 13 H 2.922638 2.334830 0.000000 14 H 2.317953 2.922743 1.769206 0.000000 15 C 3.316385 3.984119 3.497654 2.717316 0.000000 16 H 4.406929 4.988887 4.368608 3.695514 1.105828 17 C 2.717615 3.497698 3.984316 3.316429 1.559108 18 H 3.695923 4.368647 4.989008 4.406940 2.258098 19 O 3.421933 4.555854 3.917386 2.517539 1.448795 20 O 2.518132 3.917702 4.556318 3.422379 2.390037 21 C 2.827484 4.368892 4.369022 2.827601 2.367489 22 H 3.825463 5.433633 5.433687 3.825460 3.151544 23 H 2.322040 3.953186 3.953422 2.322480 2.985416 16 17 18 19 20 16 H 0.000000 17 C 2.258099 0.000000 18 H 2.486131 1.105833 0.000000 19 O 2.018898 2.389957 3.136492 0.000000 20 O 3.136399 1.448781 2.018872 2.317414 0.000000 21 C 3.113717 2.367410 3.113762 1.439004 1.438987 22 H 3.631930 3.151520 3.632078 2.057750 2.057736 23 H 3.899535 2.985294 3.899498 2.080900 2.080903 21 22 23 21 C 0.000000 22 H 1.099895 0.000000 23 H 1.099040 1.858253 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): 1.9882587 1.1700222 1.0735561 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 388.3866672725 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000777 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112014990647 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.007492591 -0.000610509 -0.003142839 2 1 -0.000731548 -0.000083835 -0.000313615 3 6 -0.002970189 -0.000137356 0.002443664 4 1 0.000343209 -0.000033776 0.001715548 5 6 -0.002982787 0.000141539 0.002441767 6 1 0.000341329 0.000036483 0.001715822 7 6 -0.007516821 0.000598947 -0.003150927 8 1 -0.000733863 0.000083030 -0.000314104 9 6 0.001079785 -0.000204523 -0.002098447 10 6 0.001080539 0.000194914 -0.002099918 11 1 0.000730521 -0.000131029 0.000758516 12 1 0.000827974 0.000120504 -0.001224821 13 1 0.000829680 -0.000122748 -0.001227427 14 1 0.000732026 0.000131150 0.000760423 15 6 0.002299728 -0.000379218 0.003064054 16 1 0.000132176 -0.000655137 -0.000054971 17 6 0.002300357 0.000380651 0.003063411 18 1 0.000132683 0.000654845 -0.000055333 19 8 0.003723223 0.000258205 -0.000502952 20 8 0.003722710 -0.000247590 -0.000503235 21 6 0.003580427 0.000004766 -0.001014259 22 1 0.000330689 0.000000384 -0.000180506 23 1 0.000240741 0.000000302 -0.000079850 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516821 RMS 0.001945355 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 = 0.000004017 at pt 33 Maximum DWI gradient std dev = 0.012326611 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25551 NET REACTION COORDINATE UP TO THIS POINT = 4.12067 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833572 -1.298314 -0.010971 2 1 0 0.867323 -2.404950 -0.018616 3 6 0 2.037085 -0.671308 -0.694216 4 1 0 2.788481 -1.311540 -1.129013 5 6 0 2.037317 0.670058 -0.694884 6 1 0 2.788953 1.309585 -1.130302 7 6 0 0.834004 1.298187 -0.012301 8 1 0 0.868131 2.404801 -0.021162 9 6 0 0.729515 -0.770380 1.442927 10 6 0 0.729722 0.771852 1.442147 11 1 0 -0.201254 -1.161585 1.895928 12 1 0 1.562449 -1.162927 2.049789 13 1 0 1.562687 1.164817 2.048690 14 1 0 -0.201002 1.163768 1.894642 15 6 0 -0.400870 0.778506 -0.806814 16 1 0 -0.454629 1.231127 -1.815575 17 6 0 -0.401030 -0.779104 -0.806171 18 1 0 -0.454662 -1.232544 -1.814574 19 8 0 -1.651441 1.159707 -0.190816 20 8 0 -1.651767 -1.159635 -0.190128 21 6 0 -2.299516 0.000283 0.361305 22 1 0 -3.338681 0.000319 0.000704 23 1 0 -2.179075 0.000602 1.453693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107177 0.000000 3 C 1.519343 2.197793 0.000000 4 H 2.252079 2.473737 1.078675 0.000000 5 C 2.406497 3.358854 1.341367 2.163203 0.000000 6 H 3.446383 4.327387 2.163195 2.621125 1.078675 7 C 2.596501 3.703292 2.406517 3.446404 1.519351 8 H 3.703290 4.809752 3.358855 4.327385 2.197778 9 C 1.550278 2.197025 2.507376 3.338722 2.890578 10 C 2.531387 3.499262 2.890667 3.897418 2.507402 11 H 2.173896 2.520574 3.458234 4.255733 3.883094 12 H 2.190051 2.510801 2.827814 3.410281 3.334451 13 H 3.292541 4.183363 3.334658 4.211022 2.827942 14 H 3.280785 4.187795 3.883134 4.920025 3.458246 15 C 2.543697 3.516243 2.838709 3.826756 2.443163 16 H 3.363648 4.265873 3.329466 4.177833 2.789362 17 C 1.557615 2.207337 2.443063 3.249722 2.838660 18 H 2.217399 2.519453 2.789084 3.315752 3.329198 19 O 3.499929 4.368135 4.148645 5.167222 3.755100 20 O 2.495643 2.815322 3.755023 4.540967 4.148722 21 C 3.411917 3.994790 4.513454 5.461651 4.513563 22 H 4.369700 4.845220 5.461946 6.367052 5.462028 23 H 3.592835 4.151496 4.779224 5.750539 4.779384 6 7 8 9 10 6 H 0.000000 7 C 2.252084 0.000000 8 H 2.473711 1.107176 0.000000 9 C 3.897313 2.531319 3.499221 0.000000 10 C 3.338725 1.550265 2.197032 1.542232 0.000000 11 H 4.919968 3.280789 4.187831 1.106608 2.193356 12 H 4.210773 3.292405 4.183252 1.102794 2.192267 13 H 3.410377 2.190080 2.510827 2.192285 1.102791 14 H 4.255747 2.173877 2.520618 2.193362 1.106616 15 C 3.249871 1.557637 2.207363 2.956037 2.517163 16 H 3.316109 2.217401 2.519350 4.003257 3.496623 17 C 3.826705 2.543752 3.516285 2.517270 2.956179 18 H 4.177522 3.363547 4.265722 3.496739 4.003323 19 O 4.541167 2.495693 2.815544 3.473227 2.913235 20 O 5.167298 3.500224 4.368482 2.913570 3.473679 21 C 5.461838 3.412196 3.995244 3.307393 3.307539 22 H 6.367201 4.369889 4.845543 4.384541 4.384624 23 H 5.750806 3.593259 4.152208 3.009057 3.009328 11 12 13 14 15 11 H 0.000000 12 H 1.770401 0.000000 13 H 2.923520 2.327745 0.000000 14 H 2.325353 2.923583 1.770405 0.000000 15 C 3.332959 3.972904 3.486933 2.736100 0.000000 16 H 4.423180 4.974046 4.359645 3.719486 1.106957 17 C 2.736337 3.486987 3.973065 3.333040 1.557610 18 H 3.719822 4.359688 4.974118 4.423227 2.250066 19 O 3.441793 4.554561 3.917401 2.540261 1.445232 20 O 2.540791 3.917706 4.555008 3.442264 2.387768 21 C 2.847403 4.372505 4.372644 2.847556 2.361141 22 H 3.845172 5.438103 5.438172 3.845211 3.144582 23 H 2.336242 3.963348 3.963610 2.336698 2.979436 16 17 18 19 20 16 H 0.000000 17 C 2.250066 0.000000 18 H 2.463671 1.106960 0.000000 19 O 2.019233 2.387715 3.129175 0.000000 20 O 3.129051 1.445218 2.019208 2.319342 0.000000 21 C 3.107634 2.361079 3.107699 1.438438 1.438425 22 H 3.623743 3.144573 3.623913 2.056123 2.056110 23 H 3.895641 2.979324 3.895616 2.079984 2.079989 21 22 23 21 C 0.000000 22 H 1.099954 0.000000 23 H 1.099008 1.858996 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): 1.9929278 1.1775464 1.0774509 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 388.8274680226 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000968 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113069873338 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.002629275 -0.001050591 -0.000908128 2 1 -0.000340205 -0.000082573 -0.000120582 3 6 -0.001349439 -0.000172131 0.002469947 4 1 0.000024313 0.000149602 0.000822327 5 6 -0.001358018 0.000177401 0.002466915 6 1 0.000022974 -0.000147806 0.000821968 7 6 -0.002639778 0.001046218 -0.000910716 8 1 -0.000341512 0.000082228 -0.000120537 9 6 0.001481100 -0.000225879 -0.000927706 10 6 0.001482904 0.000218191 -0.000928600 11 1 0.000518969 -0.000021551 0.000307005 12 1 0.000351007 0.000133641 -0.000572431 13 1 0.000351510 -0.000135386 -0.000574060 14 1 0.000520447 0.000021210 0.000307845 15 6 -0.000416643 -0.000183528 -0.000907080 16 1 -0.000031856 -0.000140819 -0.000114796 17 6 -0.000411633 0.000179222 -0.000903537 18 1 -0.000031322 0.000140039 -0.000114502 19 8 0.001388278 0.000464255 0.000025249 20 8 0.001387778 -0.000456190 0.000026260 21 6 0.001696690 0.000003851 -0.000130833 22 1 0.000138885 0.000000252 0.000000993 23 1 0.000184824 0.000000346 -0.000015000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639778 RMS 0.000872667 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 = 0.000000701 at pt 31 Maximum DWI gradient std dev = 0.025681343 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25141 NET REACTION COORDINATE UP TO THIS POINT = 4.37208 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823246 -1.301850 -0.015096 2 1 0 0.851572 -2.408597 -0.024524 3 6 0 2.032915 -0.671528 -0.681635 4 1 0 2.797499 -1.309772 -1.095346 5 6 0 2.033110 0.670312 -0.682322 6 1 0 2.797893 1.307899 -1.096677 7 6 0 0.823633 1.301706 -0.016436 8 1 0 0.852309 2.408432 -0.027056 9 6 0 0.737086 -0.771001 1.438989 10 6 0 0.737305 0.772427 1.438204 11 1 0 -0.182002 -1.163548 1.911885 12 1 0 1.584943 -1.159771 2.028396 13 1 0 1.585245 1.161575 2.027240 14 1 0 -0.181702 1.165719 1.910653 15 6 0 -0.403912 0.778277 -0.813330 16 1 0 -0.458626 1.228708 -1.823079 17 6 0 -0.404054 -0.778899 -0.812668 18 1 0 -0.458640 -1.230177 -1.822050 19 8 0 -1.648867 1.160918 -0.191026 20 8 0 -1.649196 -1.160819 -0.190326 21 6 0 -2.293028 0.000303 0.362806 22 1 0 -3.333677 0.000334 0.006490 23 1 0 -2.167049 0.000628 1.454598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107149 0.000000 3 C 1.518183 2.201085 0.000000 4 H 2.250484 2.478045 1.078472 0.000000 5 C 2.407984 3.362798 1.341841 2.162317 0.000000 6 H 3.446715 4.330129 2.162310 2.617672 1.078472 7 C 2.603557 3.710416 2.408008 3.446739 1.518188 8 H 3.710415 4.817029 3.362805 4.330133 2.201073 9 C 1.550352 2.199250 2.487190 3.310352 2.873503 10 C 2.534186 3.503077 2.873557 3.872833 2.487201 11 H 2.177823 2.523510 3.445909 4.235830 3.872942 12 H 2.185459 2.512346 2.789862 3.354186 3.301220 13 H 3.289415 4.182600 3.301316 4.162652 2.789919 14 H 3.287451 4.193841 3.872979 4.903033 3.445916 15 C 2.543624 3.514914 2.838557 3.832560 2.442928 16 H 3.363885 4.263966 3.334902 4.192353 2.796763 17 C 1.554306 2.203108 2.442850 3.257557 2.838481 18 H 2.216630 2.517226 2.796512 3.337195 3.334614 19 O 3.493927 4.361348 4.141748 5.166457 3.746868 20 O 2.482653 2.799692 3.746830 4.540302 4.141796 21 C 3.398468 3.980117 4.500667 5.454904 4.500742 22 H 4.356164 4.829101 5.452084 6.365669 5.452131 23 H 3.577474 4.135727 4.759726 5.732897 4.759857 6 7 8 9 10 6 H 0.000000 7 C 2.250480 0.000000 8 H 2.478015 1.107149 0.000000 9 C 3.872771 2.534140 3.503050 0.000000 10 C 3.310344 1.550344 2.199255 1.543429 0.000000 11 H 4.902987 3.287431 4.193845 1.105644 2.194881 12 H 4.162539 3.289347 4.182548 1.103360 2.190938 13 H 3.354219 2.185475 2.512365 2.190950 1.103359 14 H 4.235828 2.177812 2.523535 2.194886 1.105649 15 C 3.257660 1.554312 2.203117 2.962276 2.524246 16 H 3.337492 2.216636 2.517142 4.008697 3.503486 17 C 3.832474 2.543643 3.514927 2.524327 2.962388 18 H 4.192016 3.363762 4.263809 3.503567 4.008736 19 O 4.540428 2.482652 2.799832 3.475922 2.915328 20 O 5.166492 3.494159 4.361621 2.915642 3.476340 21 C 5.455033 3.398684 3.980481 3.306762 3.306899 22 H 6.365756 4.356297 4.829341 4.383848 4.383928 23 H 5.733116 3.577839 4.136345 3.004939 3.005199 11 12 13 14 15 11 H 0.000000 12 H 1.770787 0.000000 13 H 2.922785 2.321347 0.000000 14 H 2.329268 2.922807 1.770793 0.000000 15 C 3.353614 3.973284 3.488911 2.760357 0.000000 16 H 4.444027 4.971405 4.359688 3.744518 1.107012 17 C 2.760517 3.488957 3.973390 3.353723 1.557176 18 H 3.744762 4.359716 4.971416 4.444107 2.248199 19 O 3.460791 4.557298 3.921758 2.563134 1.443464 20 O 2.563583 3.922038 4.557710 3.461276 2.387249 21 C 2.865419 4.377057 4.377202 2.865611 2.357392 22 H 3.862410 5.443048 5.443133 3.862500 3.140194 23 H 2.346238 3.969033 3.969311 2.346706 2.976052 16 17 18 19 20 16 H 0.000000 17 C 2.248198 0.000000 18 H 2.458885 1.107015 0.000000 19 O 2.021106 2.387235 3.129571 0.000000 20 O 3.129406 1.443451 2.021079 2.321738 0.000000 21 C 3.106784 2.357354 3.106873 1.438298 1.438290 22 H 3.622450 3.140209 3.622645 2.055371 2.055357 23 H 3.894876 2.975955 3.894864 2.079150 2.079160 21 22 23 21 C 0.000000 22 H 1.099959 0.000000 23 H 1.099036 1.859580 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): 1.9944543 1.1819303 1.0791060 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 389.0024458252 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000897 0.000000 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113523188412 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000748316 -0.000189868 -0.000374374 2 1 -0.000100225 -0.000001376 -0.000040556 3 6 -0.000067365 -0.000077535 0.001142157 4 1 -0.000024175 0.000080745 0.000307034 5 6 -0.000070711 0.000081419 0.001139975 6 1 -0.000024458 -0.000079603 0.000306466 7 6 -0.000752210 0.000188387 -0.000374300 8 1 -0.000100845 0.000001202 -0.000040271 9 6 0.000688540 -0.000098979 -0.000246475 10 6 0.000689936 0.000094493 -0.000246550 11 1 0.000236793 0.000021039 0.000056875 12 1 0.000057512 0.000044006 -0.000201613 13 1 0.000057395 -0.000045037 -0.000202461 14 1 0.000237853 -0.000021490 0.000057078 15 6 -0.000357811 -0.000023657 -0.000714244 16 1 -0.000043497 0.000001520 -0.000052365 17 6 -0.000356627 0.000020940 -0.000712163 18 1 -0.000043460 -0.000001983 -0.000052140 19 8 0.000011838 0.000060242 -0.000139011 20 8 0.000011438 -0.000057095 -0.000135639 21 6 0.000545702 0.000002204 0.000398565 22 1 0.000026676 0.000000163 0.000106699 23 1 0.000126017 0.000000263 0.000017312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142157 RMS 0.000328474 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038379427 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25379 NET REACTION COORDINATE UP TO THIS POINT = 4.62587 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817323 -1.302509 -0.018762 2 1 0 0.842572 -2.409300 -0.029692 3 6 0 2.034186 -0.671588 -0.670592 4 1 0 2.807374 -1.309206 -1.068585 5 6 0 2.034351 0.670434 -0.671288 6 1 0 2.807698 1.307444 -1.069946 7 6 0 0.817667 1.302347 -0.020084 8 1 0 0.843218 2.409120 -0.032156 9 6 0 0.741212 -0.771347 1.436078 10 6 0 0.741445 0.772697 1.435301 11 1 0 -0.171191 -1.164773 1.919468 12 1 0 1.596466 -1.158782 2.015976 13 1 0 1.596829 1.160466 2.014784 14 1 0 -0.170835 1.166886 1.918308 15 6 0 -0.407201 0.778143 -0.819527 16 1 0 -0.462257 1.229413 -1.828773 17 6 0 -0.407343 -0.778797 -0.818841 18 1 0 -0.462319 -1.230951 -1.827698 19 8 0 -1.652175 1.160004 -0.196495 20 8 0 -1.652494 -1.159881 -0.195706 21 6 0 -2.283036 0.000339 0.374943 22 1 0 -3.332048 0.000362 0.043622 23 1 0 -2.130316 0.000700 1.463643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517795 2.202349 0.000000 4 H 2.249995 2.479910 1.078320 0.000000 5 C 2.408205 3.364038 1.342022 2.162032 0.000000 6 H 3.446511 4.331055 2.162029 2.616650 1.078320 7 C 2.604856 3.711743 2.408215 3.446520 1.517795 8 H 3.711743 4.818421 3.364040 4.331055 2.202343 9 C 1.550641 2.200374 2.473821 3.291148 2.862155 10 C 2.535062 3.504503 2.862153 3.856401 2.473819 11 H 2.180107 2.525032 3.437344 4.221513 3.865802 12 H 2.183548 2.513347 2.765249 3.317144 3.280116 13 H 3.287732 4.182346 3.280083 4.131811 2.765238 14 H 3.290381 4.196523 3.865812 4.891042 3.437342 15 C 2.543580 3.513626 2.843286 3.840905 2.448419 16 H 3.365129 4.263744 3.344760 4.208677 2.808075 17 C 1.553772 2.200814 2.448375 3.267738 2.843223 18 H 2.216947 2.514771 2.807904 3.357569 3.344534 19 O 3.491988 4.357926 4.143520 5.171568 3.749078 20 O 2.480251 2.795346 3.749074 4.546937 4.143556 21 C 3.385947 3.967306 4.492553 5.450775 4.492600 22 H 4.349557 4.820716 5.455098 6.375302 5.455120 23 H 3.547457 4.108066 4.727579 5.701650 4.727677 6 7 8 9 10 6 H 0.000000 7 C 2.249992 0.000000 8 H 2.479895 1.107133 0.000000 9 C 3.856409 2.535046 3.504495 0.000000 10 C 3.291142 1.550639 2.200378 1.544044 0.000000 11 H 4.891036 3.290347 4.196495 1.104957 2.195704 12 H 4.131860 3.287738 4.182361 1.103561 2.190629 13 H 3.317132 2.183554 2.513370 2.190634 1.103561 14 H 4.221502 2.180102 2.525026 2.195705 1.104960 15 C 3.267789 1.553770 2.200815 2.967748 2.530547 16 H 3.357755 2.216954 2.514718 4.013805 3.508799 17 C 3.840826 2.543585 3.513630 2.530592 2.967828 18 H 4.208402 3.365031 4.263627 3.508840 4.013828 19 O 4.546991 2.480222 2.795405 3.481912 2.922701 20 O 5.171585 3.492148 4.358106 2.922927 3.482238 21 C 5.450853 3.386093 3.967545 3.296602 3.296723 22 H 6.375342 4.349639 4.820862 4.373319 4.373399 23 H 5.701810 3.547722 4.108504 2.973633 2.973852 11 12 13 14 15 11 H 0.000000 12 H 1.770300 0.000000 13 H 2.922621 2.319248 0.000000 14 H 2.331660 2.922606 1.770307 0.000000 15 C 3.366411 3.975732 3.492224 2.775379 0.000000 16 H 4.457147 4.972315 4.360908 3.758916 1.106911 17 C 2.775443 3.492253 3.975786 3.366542 1.556941 18 H 3.759041 4.360922 4.972286 4.457257 2.248534 19 O 3.474939 4.563493 3.930112 2.582016 1.443588 20 O 2.582294 3.930303 4.563811 3.475371 2.386596 21 C 2.864076 4.368877 4.369018 2.864297 2.355948 22 H 3.855821 5.433604 5.433705 3.855968 3.147173 23 H 2.324710 3.941875 3.942134 2.325140 2.964188 16 17 18 19 20 16 H 0.000000 17 C 2.248530 0.000000 18 H 2.460364 1.106914 0.000000 19 O 2.021152 2.386602 3.129416 0.000000 20 O 3.129265 1.443579 2.021130 2.319885 0.000000 21 C 3.111627 2.355928 3.111705 1.438523 1.438518 22 H 3.640347 3.147194 3.640510 2.055334 2.055321 23 H 3.890008 2.964116 3.890000 2.080544 2.080552 21 22 23 21 C 0.000000 22 H 1.100092 0.000000 23 H 1.099359 1.860274 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): 1.9962243 1.1828843 1.0794281 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 389.0497876399 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000871 -0.000001 0.000796 Rot= 1.000000 -0.000001 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113644713072 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=9.34D-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 -0.000009026 0.000009634 -0.000026283 2 1 -0.000000231 0.000007636 -0.000001056 3 6 0.000038263 -0.000035341 0.000076192 4 1 -0.000053692 0.000035836 0.000051641 5 6 0.000037919 0.000036139 0.000076563 6 1 -0.000053515 -0.000035440 0.000051607 7 6 -0.000009785 -0.000009954 -0.000025237 8 1 -0.000000384 -0.000007703 -0.000000866 9 6 -0.000040652 -0.000019090 0.000010382 10 6 -0.000040806 0.000017869 0.000011003 11 1 0.000028864 0.000006595 -0.000010642 12 1 -0.000028488 0.000008535 -0.000017839 13 1 -0.000028781 -0.000008797 -0.000018019 14 1 0.000029245 -0.000006899 -0.000010671 15 6 -0.000020414 0.000000722 -0.000069734 16 1 0.000001914 -0.000000075 -0.000005551 17 6 -0.000020622 -0.000001146 -0.000069167 18 1 0.000001714 -0.000000013 -0.000005459 19 8 -0.000186963 -0.000140592 -0.000156135 20 8 -0.000185709 0.000140613 -0.000152669 21 6 0.000289296 0.000001183 0.000322943 22 1 0.000181099 0.000000124 0.000130432 23 1 0.000070756 0.000000167 -0.000161433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322943 RMS 0.000083172 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 = 0.000000229 at pt 16 Maximum DWI gradient std dev = 0.135255152 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817501 -1.302497 -0.018693 2 1 0 0.842827 -2.409277 -0.029568 3 6 0 2.034064 -0.671589 -0.670974 4 1 0 2.806912 -1.309212 -1.069234 5 6 0 2.034230 0.670432 -0.671672 6 1 0 2.807239 1.307445 -1.070598 7 6 0 0.817847 1.302336 -0.020017 8 1 0 0.843478 2.409097 -0.032038 9 6 0 0.741331 -0.771339 1.436146 10 6 0 0.741565 0.772695 1.435367 11 1 0 -0.171129 -1.164709 1.919364 12 1 0 1.596415 -1.158817 2.016132 13 1 0 1.596777 1.160508 2.014938 14 1 0 -0.170772 1.166829 1.918200 15 6 0 -0.407154 0.778140 -0.819283 16 1 0 -0.462349 1.229376 -1.828535 17 6 0 -0.407295 -0.778793 -0.818598 18 1 0 -0.462404 -1.230910 -1.827463 19 8 0 -1.651878 1.160106 -0.195831 20 8 0 -1.652198 -1.159984 -0.195052 21 6 0 -2.283939 0.000337 0.373653 22 1 0 -3.331864 0.000361 0.039877 23 1 0 -2.133937 0.000693 1.462407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107123 0.000000 3 C 1.517742 2.202273 0.000000 4 H 2.249764 2.479652 1.078178 0.000000 5 C 2.408165 3.363977 1.342021 2.161963 0.000000 6 H 3.446354 4.330898 2.161960 2.616657 1.078179 7 C 2.604833 3.711709 2.408175 3.446363 1.517743 8 H 3.711709 4.818374 3.363980 4.330897 2.202267 9 C 1.550641 2.200332 2.474078 3.291331 2.862375 10 C 2.535050 3.504459 2.862374 3.856556 2.474077 11 H 2.180009 2.524954 3.437425 4.221531 3.865853 12 H 2.183544 2.513252 2.765767 3.317740 3.280568 13 H 3.287753 4.182321 3.280537 4.132319 2.765757 14 H 3.290259 4.196393 3.865864 4.891026 3.437423 15 C 2.543575 3.513649 2.843107 3.840538 2.448213 16 H 3.365104 4.263750 3.344502 4.208210 2.807785 17 C 1.553782 2.200875 2.448167 3.267306 2.843041 18 H 2.216964 2.514876 2.807608 3.357003 3.344269 19 O 3.491937 4.357945 4.143312 5.171187 3.748813 20 O 2.480086 2.795222 3.748808 4.546441 4.143349 21 C 3.386775 3.968059 4.493093 5.451019 4.493142 22 H 4.349494 4.820708 5.454357 6.374141 5.454380 23 H 3.550063 4.110361 4.730276 5.704126 4.730377 6 7 8 9 10 6 H 0.000000 7 C 2.249761 0.000000 8 H 2.479637 1.107123 0.000000 9 C 3.856563 2.535033 3.504450 0.000000 10 C 3.291326 1.550639 2.200335 1.544034 0.000000 11 H 4.891021 3.290225 4.196366 1.104908 2.195631 12 H 4.132365 3.287757 4.182335 1.103491 2.190616 13 H 3.317731 2.183550 2.513274 2.190621 1.103490 14 H 4.221520 2.180003 2.524948 2.195632 1.104910 15 C 3.267360 1.553780 2.200876 2.967636 2.530421 16 H 3.357196 2.216971 2.514821 4.013707 3.508706 17 C 3.840458 2.543580 3.513652 2.530467 2.967718 18 H 4.207927 3.365002 4.263628 3.508750 4.013730 19 O 4.546498 2.480057 2.795284 3.481562 2.922236 20 O 5.171205 3.492103 4.358132 2.922470 3.481898 21 C 5.451100 3.386924 3.968306 3.297974 3.298098 22 H 6.374183 4.349578 4.820857 4.374472 4.374553 23 H 5.704291 3.550336 4.110813 2.977229 2.977454 11 12 13 14 15 11 H 0.000000 12 H 1.770201 0.000000 13 H 2.922543 2.319326 0.000000 14 H 2.331538 2.922528 1.770206 0.000000 15 C 3.366089 3.975635 3.492098 2.775025 0.000000 16 H 4.456815 4.972267 4.360851 3.758583 1.106910 17 C 2.775092 3.492129 3.975691 3.366221 1.556933 18 H 3.758714 4.360866 4.972238 4.456926 2.248502 19 O 3.474397 4.563069 3.929537 2.581249 1.443582 20 O 2.581539 3.929736 4.563396 3.474840 2.386656 21 C 2.865401 4.370186 4.370329 2.865624 2.355929 22 H 3.857474 5.434815 5.434916 3.857622 3.145954 23 H 2.328001 3.945454 3.945719 2.328441 2.965184 16 17 18 19 20 16 H 0.000000 17 C 2.248499 0.000000 18 H 2.460287 1.106913 0.000000 19 O 2.021262 2.386661 3.129541 0.000000 20 O 3.129385 1.443572 2.021239 2.320090 0.000000 21 C 3.111007 2.355908 3.111088 1.438360 1.438356 22 H 3.638071 3.145976 3.638240 2.054974 2.054962 23 H 3.890266 2.965110 3.890259 2.079993 2.080003 21 22 23 21 C 0.000000 22 H 1.099797 0.000000 23 H 1.099038 1.859736 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): 1.9962959 1.1828526 1.0793529 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 389.0507286187 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000044 0.000000 -0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113641241056 A.U. after 9 cycles NFock= 8 Conv=0.34D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051801 0.000001334 -0.000026148 2 1 -0.000005424 0.000000110 -0.000003194 3 6 0.000025407 0.000000037 0.000116087 4 1 0.000007599 0.000000233 0.000021373 5 6 0.000025065 0.000001124 0.000116441 6 1 0.000007537 -0.000000064 0.000021425 7 6 -0.000052537 -0.000001649 -0.000025305 8 1 -0.000005561 -0.000000137 -0.000003036 9 6 -0.000029188 -0.000003225 -0.000020907 10 6 -0.000029207 0.000001605 -0.000020454 11 1 0.000001096 -0.000001809 0.000002455 12 1 0.000000322 0.000000733 -0.000005071 13 1 0.000000350 -0.000000918 -0.000005066 14 1 0.000001141 0.000001647 0.000002568 15 6 -0.000020996 0.000002570 -0.000075989 16 1 0.000000850 0.000001170 -0.000005951 17 6 -0.000021220 -0.000003093 -0.000075489 18 1 0.000000687 -0.000001271 -0.000005871 19 8 -0.000125036 -0.000055965 -0.000234081 20 8 -0.000124179 0.000056432 -0.000230130 21 6 0.000297019 0.000000911 0.000347424 22 1 0.000008655 0.000000050 0.000091447 23 1 0.000089421 0.000000174 0.000017473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347424 RMS 0.000078212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000036 Magnitude of corrector gradient = 0.0006504527 Magnitude of analytic gradient = 0.0006496788 Magnitude of difference = 0.0000049075 Angle between gradients (degrees)= 0.4271 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 31 Maximum DWI gradient std dev = 0.198251713 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22616 NET REACTION COORDINATE UP TO THIS POINT = 4.85202 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815468 -1.302463 -0.018879 2 1 0 0.840706 -2.409258 -0.029802 3 6 0 2.034187 -0.671568 -0.667181 4 1 0 2.808544 -1.309162 -1.062537 5 6 0 2.034338 0.670473 -0.667837 6 1 0 2.808840 1.307505 -1.063817 7 6 0 0.815769 1.302280 -0.020140 8 1 0 0.841266 2.409058 -0.032141 9 6 0 0.737898 -0.771447 1.435994 10 6 0 0.738090 0.772696 1.435249 11 1 0 -0.173705 -1.165830 1.919709 12 1 0 1.593301 -1.158453 2.016036 13 1 0 1.593598 1.160050 2.014904 14 1 0 -0.173409 1.167774 1.918592 15 6 0 -0.407146 0.778389 -0.822761 16 1 0 -0.460145 1.230141 -1.831807 17 6 0 -0.407306 -0.779068 -0.822041 18 1 0 -0.460344 -1.231743 -1.830672 19 8 0 -1.655753 1.158001 -0.205185 20 8 0 -1.656023 -1.157852 -0.204189 21 6 0 -2.267358 0.000399 0.391771 22 1 0 -3.327113 0.000391 0.096596 23 1 0 -2.076841 0.000844 1.474860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517762 2.202320 0.000000 4 H 2.249805 2.479746 1.078175 0.000000 5 C 2.408167 3.364013 1.342040 2.161975 0.000000 6 H 3.446354 4.330942 2.161974 2.616667 1.078176 7 C 2.604743 3.711634 2.408169 3.446356 1.517762 8 H 3.711634 4.818316 3.364014 4.330941 2.202319 9 C 1.550694 2.200353 2.472587 3.289282 2.861118 10 C 2.535106 3.504530 2.861114 3.854847 2.472585 11 H 2.180655 2.525022 3.436726 4.219970 3.865599 12 H 2.183264 2.513238 2.762443 3.313177 3.277599 13 H 3.287207 4.181821 3.277579 4.128407 2.762433 14 H 3.291465 4.197597 3.865602 4.890234 3.436724 15 C 2.543807 3.513831 2.843710 3.841358 2.448774 16 H 3.365706 4.264347 3.345824 4.210008 2.809003 17 C 1.553765 2.200612 2.448760 3.268108 2.843690 18 H 2.217045 2.514439 2.808949 3.358818 3.345751 19 O 3.492209 4.357568 4.144445 5.172224 3.750801 20 O 2.482644 2.798229 3.750798 4.548848 4.144455 21 C 3.371928 3.955278 4.480648 5.440105 4.480665 22 H 4.344162 4.815922 5.456961 6.380032 5.456971 23 H 3.506468 4.072429 4.684125 5.658754 4.684159 6 7 8 9 10 6 H 0.000000 7 C 2.249804 0.000000 8 H 2.479742 1.107136 0.000000 9 C 3.854854 2.535100 3.504528 0.000000 10 C 3.289279 1.550694 2.200354 1.544143 0.000000 11 H 4.890234 3.291450 4.197583 1.104780 2.196350 12 H 4.128435 3.287214 4.181831 1.103601 2.190441 13 H 3.313167 2.183266 2.513247 2.190442 1.103601 14 H 4.219964 2.180653 2.525017 2.196351 1.104780 15 C 3.268125 1.553765 2.200613 2.969022 2.531839 16 H 3.358877 2.217047 2.514421 4.014995 3.509797 17 C 3.841332 2.543810 3.513832 2.531852 2.969051 18 H 4.209918 3.365674 4.264309 3.509810 4.015004 19 O 4.548867 2.482636 2.798249 3.485083 2.927451 20 O 5.172228 3.492260 4.357625 2.927519 3.485190 21 C 5.440133 3.371979 3.955361 3.273791 3.273837 22 H 6.380049 4.344194 4.815977 4.349027 4.349061 23 H 5.658809 3.506559 4.072579 2.919024 2.919103 11 12 13 14 15 11 H 0.000000 12 H 1.769645 0.000000 13 H 2.922694 2.318503 0.000000 14 H 2.333604 2.922685 1.769646 0.000000 15 C 3.369811 3.976419 3.492990 2.778718 0.000000 16 H 4.460560 4.972717 4.361187 3.761861 1.106825 17 C 2.778732 3.492999 3.976437 3.369862 1.557457 18 H 3.761897 4.361191 4.972706 4.460605 2.249298 19 O 3.480206 4.566851 3.935363 2.589956 1.443788 20 O 2.590034 3.935417 4.566955 3.480356 2.385655 21 C 2.842194 4.345786 4.345840 2.842283 2.353878 22 H 3.824630 5.407184 5.407227 3.824697 3.158592 23 H 2.276169 3.886744 3.886840 2.276330 2.944744 16 17 18 19 20 16 H 0.000000 17 C 2.249297 0.000000 18 H 2.461884 1.106826 0.000000 19 O 2.020045 2.385659 3.127632 0.000000 20 O 3.127583 1.443785 2.020038 2.315853 0.000000 21 C 3.118105 2.353870 3.118128 1.438909 1.438903 22 H 3.667496 3.158596 3.667544 2.055377 2.055368 23 H 3.880583 2.944719 3.880577 2.082997 2.082995 21 22 23 21 C 0.000000 22 H 1.100095 0.000000 23 H 1.099718 1.860858 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): 1.9947915 1.1846392 1.0819354 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 389.1585468856 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000596 -0.000001 0.000895 Rot= 1.000000 -0.000001 -0.000227 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113670887874 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=2.33D-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=5.99D-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 -0.000006971 0.000000044 -0.000002103 2 1 -0.000000005 0.000000522 -0.000000015 3 6 -0.000001099 -0.000001083 0.000009939 4 1 -0.000002016 0.000001199 0.000002417 5 6 -0.000001170 0.000001344 0.000010130 6 1 -0.000002057 -0.000001187 0.000002472 7 6 -0.000007302 -0.000000149 -0.000001905 8 1 -0.000000057 -0.000000538 0.000000021 9 6 0.000004238 -0.000003725 0.000000207 10 6 0.000004125 0.000003227 0.000000327 11 1 -0.000005879 -0.000000240 0.000001660 12 1 -0.000000690 0.000000189 0.000000102 13 1 -0.000000721 -0.000000215 0.000000130 14 1 -0.000005996 0.000000169 0.000001721 15 6 -0.000028930 0.000008042 -0.000013955 16 1 0.000003588 -0.000003699 0.000000024 17 6 -0.000028591 -0.000007708 -0.000013712 18 1 0.000003490 0.000003603 -0.000000058 19 8 -0.000132006 -0.000209606 0.000143554 20 8 -0.000131100 0.000207645 0.000143571 21 6 0.000009552 0.000001710 -0.000014599 22 1 0.000361672 0.000000276 0.000087130 23 1 -0.000032074 0.000000180 -0.000357059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361672 RMS 0.000079199 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 = 0.000000709 at pt 24 Maximum DWI gradient std dev = 0.531710308 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815427 -1.302467 -0.018956 2 1 0 0.840665 -2.409264 -0.029883 3 6 0 2.034166 -0.671563 -0.667185 4 1 0 2.808577 -1.309168 -1.062480 5 6 0 2.034316 0.670474 -0.667838 6 1 0 2.808872 1.307523 -1.063754 7 6 0 0.815724 1.302282 -0.020212 8 1 0 0.841216 2.409062 -0.032212 9 6 0 0.737875 -0.771455 1.435931 10 6 0 0.738063 0.772696 1.435188 11 1 0 -0.173760 -1.165812 1.919639 12 1 0 1.593266 -1.158474 2.015973 13 1 0 1.593555 1.160065 2.014847 14 1 0 -0.173472 1.167739 1.918525 15 6 0 -0.407207 0.778400 -0.822818 16 1 0 -0.460332 1.230161 -1.831831 17 6 0 -0.407367 -0.779082 -0.822095 18 1 0 -0.460542 -1.231769 -1.830690 19 8 0 -1.655675 1.157926 -0.204875 20 8 0 -1.655941 -1.157776 -0.203862 21 6 0 -2.267263 0.000405 0.391449 22 1 0 -3.326273 0.000396 0.096067 23 1 0 -2.077255 0.000860 1.473985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107138 0.000000 3 C 1.517751 2.202318 0.000000 4 H 2.249808 2.479747 1.078197 0.000000 5 C 2.408160 3.364011 1.342037 2.161991 0.000000 6 H 3.446371 4.330962 2.161994 2.616691 1.078201 7 C 2.604750 3.711642 2.408162 3.446369 1.517751 8 H 3.711643 4.818327 3.364012 4.330958 2.202316 9 C 1.550704 2.200362 2.472539 3.289225 2.861077 10 C 2.535117 3.504544 2.861074 3.854806 2.472537 11 H 2.180668 2.525048 3.436696 4.219943 3.865563 12 H 2.183278 2.513248 2.762393 3.313090 3.277562 13 H 3.287233 4.181851 3.277544 4.128357 2.762384 14 H 3.291454 4.197585 3.865566 4.890202 3.436695 15 C 2.543823 3.513848 2.843751 3.841438 2.448816 16 H 3.365751 4.264390 3.345964 4.210209 2.809163 17 C 1.553766 2.200608 2.448804 3.268191 2.843734 18 H 2.217088 2.514466 2.809118 3.359059 3.345903 19 O 3.492055 4.357428 4.144357 5.172194 3.750730 20 O 2.482496 2.798130 3.750729 4.548854 4.144366 21 C 3.371778 3.955154 4.480462 5.439949 4.480475 22 H 4.343313 4.815153 5.456042 6.379152 5.456049 23 H 3.506443 4.072416 4.684074 5.658726 4.684101 6 7 8 9 10 6 H 0.000000 7 C 2.249810 0.000000 8 H 2.479745 1.107139 0.000000 9 C 3.854815 2.535113 3.504542 0.000000 10 C 3.289225 1.550703 2.200363 1.544151 0.000000 11 H 4.890205 3.291441 4.197573 1.104793 2.196343 12 H 4.128384 3.287239 4.181860 1.103597 2.190456 13 H 3.313083 2.183279 2.513256 2.190457 1.103597 14 H 4.219940 2.180667 2.525044 2.196344 1.104794 15 C 3.268207 1.553766 2.200608 2.969042 2.531850 16 H 3.359110 2.217089 2.514451 4.015026 3.509820 17 C 3.841420 2.543825 3.513849 2.531860 2.969065 18 H 4.210138 3.365725 4.264359 3.509830 4.015034 19 O 4.548871 2.482489 2.798146 3.484801 2.927147 20 O 5.172201 3.492097 4.357476 2.927203 3.484890 21 C 5.439973 3.371818 3.955219 3.273769 3.273806 22 H 6.379166 4.343336 4.815194 4.348366 4.348393 23 H 5.658773 3.506515 4.072535 2.919396 2.919460 11 12 13 14 15 11 H 0.000000 12 H 1.769666 0.000000 13 H 2.922699 2.318539 0.000000 14 H 2.333551 2.922691 1.769667 0.000000 15 C 3.369796 3.976444 3.493001 2.778700 0.000000 16 H 4.460530 4.972769 4.361226 3.761828 1.106805 17 C 2.778711 3.493008 3.976458 3.369839 1.557482 18 H 3.761856 4.361229 4.972760 4.460567 2.249318 19 O 3.479854 4.566563 3.935056 2.589565 1.443803 20 O 2.589629 3.935101 4.566649 3.479980 2.385628 21 C 2.842214 4.345776 4.345819 2.842286 2.353620 22 H 3.824107 5.406560 5.406594 3.824160 3.157624 23 H 2.276625 3.887226 3.887304 2.276754 2.944305 16 17 18 19 20 16 H 0.000000 17 C 2.249317 0.000000 18 H 2.461931 1.106806 0.000000 19 O 2.020160 2.385630 3.127661 0.000000 20 O 3.127620 1.443800 2.020155 2.315702 0.000000 21 C 3.117735 2.353614 3.117755 1.438574 1.438573 22 H 3.666433 3.157629 3.666475 2.054590 2.054587 23 H 3.879954 2.944285 3.879950 2.082091 2.082093 21 22 23 21 C 0.000000 22 H 1.099433 0.000000 23 H 1.099085 1.859760 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): 1.9949307 1.1847327 1.0819938 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 389.1691658043 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000003 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671529395 A.U. after 8 cycles NFock= 7 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001689 -0.000001369 -0.000000614 2 1 -0.000000177 0.000001270 -0.000000042 3 6 0.000009229 -0.000008359 -0.000001001 4 1 -0.000009405 0.000008046 0.000005397 5 6 0.000010339 0.000009732 -0.000001434 6 1 -0.000010793 -0.000009168 0.000006137 7 6 -0.000001735 0.000001388 -0.000000461 8 1 -0.000000204 -0.000001398 -0.000000002 9 6 -0.000004886 -0.000000611 0.000000143 10 6 -0.000005089 0.000000214 0.000000241 11 1 0.000000047 0.000000059 -0.000000267 12 1 -0.000000822 0.000000198 -0.000000239 13 1 -0.000000831 -0.000000210 -0.000000201 14 1 -0.000000009 -0.000000107 -0.000000244 15 6 0.000000074 0.000000502 -0.000004385 16 1 0.000000201 -0.000000036 -0.000000088 17 6 0.000000015 -0.000000584 -0.000004253 18 1 0.000000159 0.000000013 -0.000000077 19 8 -0.000004587 -0.000003099 -0.000012524 20 8 -0.000004371 0.000003251 -0.000011509 21 6 0.000018838 0.000000212 0.000019311 22 1 0.000000630 0.000000006 0.000004974 23 1 0.000005064 0.000000049 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019311 RMS 0.000005402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000004 Magnitude of corrector gradient = 0.0000449030 Magnitude of analytic gradient = 0.0000448740 Magnitude of difference = 0.0000004052 Angle between gradients (degrees)= 0.5159 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 71 Maximum DWI gradient std dev = 0.908675136 at pt 595 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840669 -2.409263 -0.029873 3 6 0 2.034187 -0.671564 -0.667141 4 1 0 2.808592 -1.309153 -1.062407 5 6 0 2.034334 0.670474 -0.667791 6 1 0 2.808907 1.307530 -1.063689 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737834 -0.771457 1.435941 10 6 0 0.738020 0.772694 1.435200 11 1 0 -0.173818 -1.165813 1.919617 12 1 0 1.593206 -1.158476 2.016010 13 1 0 1.593490 1.160064 2.014886 14 1 0 -0.173532 1.167733 1.918504 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460295 1.230159 -1.831843 17 6 0 -0.407349 -0.779081 -0.822105 18 1 0 -0.460510 -1.231769 -1.830701 19 8 0 -1.655658 1.157932 -0.204896 20 8 0 -1.655923 -1.157781 -0.203876 21 6 0 -2.267312 0.000408 0.391346 22 1 0 -3.326285 0.000397 0.095837 23 1 0 -2.077436 0.000865 1.473903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107137 0.000000 3 C 1.517751 2.202316 0.000000 4 H 2.249790 2.479736 1.078174 0.000000 5 C 2.408159 3.364009 1.342038 2.161972 0.000000 6 H 3.446379 4.330968 2.162002 2.616683 1.078211 7 C 2.604750 3.711641 2.408163 3.446348 1.517750 8 H 3.711643 4.818326 3.364013 4.330938 2.202316 9 C 1.550704 2.200362 2.472542 3.289210 2.861078 10 C 2.535118 3.504543 2.861078 3.854789 2.472539 11 H 2.180667 2.525048 3.436697 4.219928 3.865562 12 H 2.183279 2.513249 2.762400 3.313084 3.277567 13 H 3.287233 4.181851 3.277552 4.128346 2.762390 14 H 3.291450 4.197580 3.865565 4.890180 3.436693 15 C 2.543822 3.513846 2.843754 3.841421 2.448819 16 H 3.365751 4.264387 3.345971 4.210198 2.809171 17 C 1.553766 2.200607 2.448810 3.268180 2.843737 18 H 2.217090 2.514466 2.809131 3.359062 3.345914 19 O 3.492052 4.357427 4.144355 5.172173 3.750724 20 O 2.482483 2.798117 3.750724 4.548834 4.144361 21 C 3.371813 3.955184 4.480494 5.439959 4.480504 22 H 4.343321 4.815161 5.456036 6.379120 5.456040 23 H 3.506557 4.072517 4.684194 5.658824 4.684216 6 7 8 9 10 6 H 0.000000 7 C 2.249817 0.000000 8 H 2.479749 1.107139 0.000000 9 C 3.854826 2.535114 3.504543 0.000000 10 C 3.289235 1.550704 2.200364 1.544151 0.000000 11 H 4.890214 3.291439 4.197571 1.104793 2.196342 12 H 4.128397 3.287240 4.181861 1.103596 2.190456 13 H 3.313097 2.183279 2.513256 2.190456 1.103595 14 H 4.219948 2.180664 2.525044 2.196341 1.104792 15 C 3.268219 1.553766 2.200609 2.969035 2.531842 16 H 3.359126 2.217091 2.514454 4.015021 3.509815 17 C 3.841433 2.543824 3.513848 2.531852 2.969057 18 H 4.210159 3.365727 4.264360 3.509824 4.015028 19 O 4.548873 2.482476 2.798131 3.484781 2.927118 20 O 5.172209 3.492090 4.357471 2.927169 3.484862 21 C 5.440009 3.371849 3.955245 3.273813 3.273847 22 H 6.379160 4.343343 4.815199 4.348414 4.348438 23 H 5.658895 3.506623 4.072626 2.919532 2.919590 11 12 13 14 15 11 H 0.000000 12 H 1.769666 0.000000 13 H 2.922697 2.318540 0.000000 14 H 2.333546 2.922690 1.769665 0.000000 15 C 3.369782 3.976439 3.492994 2.778683 0.000000 16 H 4.460517 4.972768 4.361224 3.761812 1.106805 17 C 2.778694 3.493001 3.976450 3.369821 1.557480 18 H 3.761838 4.361228 4.972758 4.460550 2.249317 19 O 3.479828 4.566540 3.935022 2.589521 1.443802 20 O 2.589579 3.935064 4.566617 3.479941 2.385631 21 C 2.842252 4.345819 4.345857 2.842318 2.353626 22 H 3.824169 5.406611 5.406641 3.824217 3.157589 23 H 2.276743 3.887359 3.887428 2.276862 2.944362 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106805 0.000000 19 O 2.020165 2.385633 3.127666 0.000000 20 O 3.127629 1.443800 2.020160 2.315714 0.000000 21 C 3.117719 2.353620 3.117737 1.438572 1.438571 22 H 3.666356 3.157593 3.666394 2.054586 2.054584 23 H 3.879983 2.944344 3.879980 2.082083 2.082084 21 22 23 21 C 0.000000 22 H 1.099432 0.000000 23 H 1.099083 1.859755 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): 1.9949379 1.1847320 1.0819892 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 389.1691382739 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000007 0.000000 -0.000009 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522012 A.U. after 6 cycles NFock= 5 Conv=0.93D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002263 -0.000000604 -0.000000099 2 1 -0.000000180 0.000000507 -0.000000014 3 6 0.000001686 -0.000001088 0.000002747 4 1 -0.000001000 0.000000946 0.000001124 5 6 0.000012751 0.000012554 -0.000002760 6 1 -0.000014202 -0.000012030 0.000007912 7 6 -0.000001316 0.000001239 -0.000000611 8 1 -0.000000193 -0.000001392 0.000000010 9 6 -0.000004663 -0.000000478 -0.000000001 10 6 -0.000004824 -0.000000345 -0.000000365 11 1 -0.000000128 -0.000000040 -0.000000126 12 1 -0.000000538 0.000000089 -0.000000064 13 1 -0.000000033 0.000000121 0.000000313 14 1 -0.000000736 0.000000225 0.000000191 15 6 0.000000257 0.000000468 -0.000004152 16 1 0.000000223 -0.000000008 -0.000000096 17 6 0.000000306 -0.000000499 -0.000003987 18 1 0.000000179 -0.000000036 -0.000000146 19 8 -0.000004661 -0.000002518 -0.000014185 20 8 -0.000004454 0.000002597 -0.000013283 21 6 0.000019039 0.000000224 0.000020100 22 1 -0.000000785 0.000000016 0.000005023 23 1 0.000005535 0.000000052 0.000002470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020100 RMS 0.000005523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000455189 Magnitude of analytic gradient = 0.0000458784 Magnitude of difference = 0.0000025296 Angle between gradients (degrees)= 3.1397 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 71 Maximum DWI gradient std dev = 0.904276969 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840668 -2.409260 -0.029873 3 6 0 2.034188 -0.671565 -0.667141 4 1 0 2.808572 -1.309136 -1.062394 5 6 0 2.034337 0.670477 -0.667792 6 1 0 2.808863 1.307493 -1.063666 7 6 0 0.815725 1.302282 -0.020198 8 1 0 0.841217 2.409057 -0.032197 9 6 0 0.737833 -0.771457 1.435941 10 6 0 0.738019 0.772694 1.435199 11 1 0 -0.173818 -1.165813 1.919618 12 1 0 1.593204 -1.158475 2.016010 13 1 0 1.593491 1.160065 2.014886 14 1 0 -0.173534 1.167734 1.918505 15 6 0 -0.407187 0.778399 -0.822830 16 1 0 -0.460294 1.230159 -1.831844 17 6 0 -0.407348 -0.779081 -0.822106 18 1 0 -0.460509 -1.231770 -1.830701 19 8 0 -1.655660 1.157931 -0.204901 20 8 0 -1.655925 -1.157780 -0.203881 21 6 0 -2.267305 0.000407 0.391356 22 1 0 -3.326286 0.000397 0.095867 23 1 0 -2.077407 0.000865 1.473912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249767 2.479721 1.078143 0.000000 5 C 2.408164 3.364011 1.342043 2.161948 0.000000 6 H 3.446319 4.330909 2.161949 2.616629 1.078144 7 C 2.604751 3.711639 2.408166 3.446320 1.517752 8 H 3.711639 4.818318 3.364011 4.330907 2.202312 9 C 1.550704 2.200360 2.472544 3.289185 2.861082 10 C 2.535118 3.504540 2.861079 3.854761 2.472542 11 H 2.180667 2.525046 3.436698 4.219904 3.865566 12 H 2.183279 2.513247 2.762399 3.313064 3.277569 13 H 3.287235 4.181849 3.277553 4.128321 2.762391 14 H 3.291452 4.197579 3.865569 4.890154 3.436698 15 C 2.543823 3.513843 2.843757 3.841393 2.448822 16 H 3.365751 4.264384 3.345972 4.210173 2.809171 17 C 1.553766 2.200605 2.448811 3.268156 2.843741 18 H 2.217089 2.514464 2.809131 3.359043 3.345917 19 O 3.492052 4.357424 4.144358 5.172145 3.750728 20 O 2.482485 2.798117 3.750727 4.548812 4.144367 21 C 3.371807 3.955177 4.480492 5.439928 4.480503 22 H 4.343322 4.815160 5.456043 6.379101 5.456048 23 H 3.506537 4.072498 4.684175 5.658776 4.684199 6 7 8 9 10 6 H 0.000000 7 C 2.249767 0.000000 8 H 2.479719 1.107134 0.000000 9 C 3.854768 2.535114 3.504539 0.000000 10 C 3.289184 1.550704 2.200361 1.544151 0.000000 11 H 4.890154 3.291439 4.197568 1.104793 2.196342 12 H 4.128345 3.287240 4.181857 1.103596 2.190456 13 H 3.313057 2.183280 2.513255 2.190458 1.103597 14 H 4.219901 2.180666 2.525042 2.196343 1.104794 15 C 3.268168 1.553766 2.200605 2.969036 2.531843 16 H 3.359087 2.217090 2.514451 4.015021 3.509815 17 C 3.841375 2.543824 3.513844 2.531852 2.969057 18 H 4.210106 3.365727 4.264356 3.509824 4.015028 19 O 4.548826 2.482478 2.798131 3.484783 2.927121 20 O 5.172150 3.492092 4.357468 2.927172 3.484865 21 C 5.439949 3.371843 3.955237 3.273803 3.273837 22 H 6.379112 4.343344 4.815198 4.348404 4.348429 23 H 5.658818 3.506604 4.072607 2.919504 2.919562 11 12 13 14 15 11 H 0.000000 12 H 1.769665 0.000000 13 H 2.922698 2.318540 0.000000 14 H 2.333547 2.922691 1.769668 0.000000 15 C 3.369784 3.976439 3.492996 2.778686 0.000000 16 H 4.460517 4.972767 4.361224 3.761814 1.106804 17 C 2.778695 3.493001 3.976452 3.369824 1.557481 18 H 3.761839 4.361227 4.972759 4.460552 2.249317 19 O 3.479831 4.566542 3.935028 2.589527 1.443802 20 O 2.589585 3.935068 4.566622 3.479946 2.385631 21 C 2.842242 4.345807 4.345849 2.842308 2.353626 22 H 3.824156 5.406600 5.406632 3.824204 3.157599 23 H 2.276717 3.887330 3.887402 2.276836 2.944354 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106805 0.000000 19 O 2.020163 2.385633 3.127664 0.000000 20 O 3.127627 1.443800 2.020158 2.315712 0.000000 21 C 3.117722 2.353621 3.117741 1.438573 1.438572 22 H 3.666373 3.157603 3.666412 2.054590 2.054587 23 H 3.879980 2.944336 3.879977 2.082087 2.082089 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099086 1.859760 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): 1.9949375 1.1847328 1.0819907 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 389.1693718305 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671523596 A.U. after 6 cycles NFock= 5 Conv=0.30D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002696 0.000001309 0.000000113 2 1 -0.000000172 -0.000001249 -0.000000010 3 6 -0.000010136 0.000009293 0.000008838 4 1 0.000010519 -0.000008772 -0.000004807 5 6 -0.000009713 -0.000008624 0.000008739 6 1 0.000009971 0.000008318 -0.000004461 7 6 -0.000002799 -0.000001321 0.000000351 8 1 -0.000000197 0.000001155 0.000000026 9 6 -0.000004428 -0.000000046 -0.000000263 10 6 -0.000004608 0.000000065 0.000000228 11 1 -0.000000368 -0.000000142 -0.000000014 12 1 -0.000000396 0.000000028 0.000000046 13 1 -0.000000828 -0.000000221 -0.000000201 14 1 0.000000001 -0.000000075 -0.000000213 15 6 0.000000264 0.000000137 -0.000003834 16 1 0.000000220 0.000000163 -0.000000528 17 6 0.000000208 -0.000000214 -0.000003716 18 1 0.000000182 -0.000000180 -0.000000511 19 8 -0.000005150 -0.000003279 -0.000013411 20 8 -0.000004945 0.000003415 -0.000012480 21 6 0.000019039 0.000000193 0.000019924 22 1 0.000000740 0.000000005 0.000005273 23 1 0.000005292 0.000000042 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019924 RMS 0.000005685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000473002 Magnitude of analytic gradient = 0.0000472262 Magnitude of difference = 0.0000004269 Angle between gradients (degrees)= 0.5096 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.905118774 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840669 -2.409259 -0.029873 3 6 0 2.034189 -0.671566 -0.667141 4 1 0 2.808568 -1.309132 -1.062390 5 6 0 2.034337 0.670477 -0.667791 6 1 0 2.808874 1.307500 -1.063667 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409058 -0.032196 9 6 0 0.737833 -0.771458 1.435941 10 6 0 0.738019 0.772694 1.435200 11 1 0 -0.173818 -1.165813 1.919617 12 1 0 1.593204 -1.158476 2.016010 13 1 0 1.593488 1.160063 2.014886 14 1 0 -0.173532 1.167732 1.918503 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460509 -1.231769 -1.830700 19 8 0 -1.655658 1.157932 -0.204898 20 8 0 -1.655923 -1.157781 -0.203878 21 6 0 -2.267311 0.000408 0.391348 22 1 0 -3.326287 0.000397 0.095842 23 1 0 -2.077431 0.000865 1.473906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249760 2.479718 1.078135 0.000000 5 C 2.408163 3.364009 1.342042 2.161941 0.000000 6 H 3.446332 4.330920 2.161960 2.616632 1.078158 7 C 2.604751 3.711638 2.408166 3.446312 1.517752 8 H 3.711639 4.818318 3.364012 4.330900 2.202312 9 C 1.550705 2.200359 2.472544 3.289179 2.861082 10 C 2.535118 3.504540 2.861080 3.854754 2.472541 11 H 2.180666 2.525045 3.436698 4.219897 3.865564 12 H 2.183278 2.513246 2.762399 3.313059 3.277568 13 H 3.287233 4.181846 3.277553 4.128313 2.762390 14 H 3.291449 4.197576 3.865567 4.890143 3.436694 15 C 2.543823 3.513843 2.843757 3.841387 2.448821 16 H 3.365750 4.264383 3.345973 4.210168 2.809172 17 C 1.553766 2.200604 2.448812 3.268150 2.843740 18 H 2.217089 2.514464 2.809132 3.359040 3.345916 19 O 3.492052 4.357424 4.144358 5.172138 3.750727 20 O 2.482483 2.798115 3.750727 4.548806 4.144366 21 C 3.371812 3.955182 4.480497 5.439926 4.480507 22 H 4.343324 4.815161 5.456042 6.379092 5.456046 23 H 3.506555 4.072513 4.684194 5.658788 4.684217 6 7 8 9 10 6 H 0.000000 7 C 2.249777 0.000000 8 H 2.479725 1.107134 0.000000 9 C 3.854779 2.535114 3.504539 0.000000 10 C 3.289194 1.550704 2.200361 1.544151 0.000000 11 H 4.890165 3.291439 4.197567 1.104792 2.196341 12 H 4.128354 3.287239 4.181857 1.103595 2.190456 13 H 3.313064 2.183278 2.513253 2.190455 1.103593 14 H 4.219908 2.180664 2.525041 2.196340 1.104791 15 C 3.268180 1.553766 2.200605 2.969036 2.531843 16 H 3.359098 2.217090 2.514451 4.015021 3.509814 17 C 3.841388 2.543824 3.513845 2.531852 2.969057 18 H 4.210119 3.365727 4.264356 3.509823 4.015028 19 O 4.548836 2.482477 2.798130 3.484781 2.927118 20 O 5.172163 3.492091 4.357468 2.927170 3.484863 21 C 5.439965 3.371849 3.955242 3.273812 3.273846 22 H 6.379122 4.343345 4.815199 4.348414 4.348438 23 H 5.658848 3.506621 4.072622 2.919527 2.919585 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.922695 2.318539 0.000000 14 H 2.333545 2.922688 1.769663 0.000000 15 C 3.369782 3.976438 3.492992 2.778683 0.000000 16 H 4.460515 4.972766 4.361222 3.761812 1.106804 17 C 2.778694 3.493000 3.976449 3.369821 1.557480 18 H 3.761838 4.361226 4.972756 4.460549 2.249316 19 O 3.479828 4.566540 3.935022 2.589523 1.443802 20 O 2.589581 3.935064 4.566617 3.479942 2.385631 21 C 2.842251 4.345816 4.345854 2.842317 2.353627 22 H 3.824168 5.406610 5.406639 3.824217 3.157593 23 H 2.276739 3.887353 3.887422 2.276857 2.944362 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461928 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315714 0.000000 21 C 3.117720 2.353621 3.117738 1.438573 1.438572 22 H 3.666361 3.157597 3.666399 2.054589 2.054586 23 H 3.879984 2.944344 3.879980 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949386 1.1847323 1.0819896 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 389.1693464110 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522350 A.U. after 5 cycles NFock= 4 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002966 0.000001556 0.000000232 2 1 -0.000000172 -0.000001554 -0.000000006 3 6 -0.000012481 0.000011818 0.000010116 4 1 0.000013464 -0.000011269 -0.000006357 5 6 -0.000005372 -0.000004347 0.000006629 6 1 0.000004954 0.000004123 -0.000001986 7 6 -0.000002395 -0.000001167 -0.000000073 8 1 -0.000000188 0.000000984 0.000000019 9 6 -0.000004516 -0.000000024 -0.000000621 10 6 -0.000004697 -0.000000917 -0.000001131 11 1 -0.000000643 -0.000000254 0.000000123 12 1 -0.000000072 -0.000000115 0.000000262 13 1 0.000000568 0.000000386 0.000000729 14 1 -0.000001361 0.000000486 0.000000496 15 6 0.000000272 0.000000143 -0.000003840 16 1 0.000000214 0.000000164 -0.000000503 17 6 0.000000273 -0.000000196 -0.000003694 18 1 0.000000173 -0.000000199 -0.000000530 19 8 -0.000005060 -0.000003076 -0.000013692 20 8 -0.000004864 0.000003221 -0.000012757 21 6 0.000019145 0.000000188 0.000020072 22 1 0.000000340 0.000000006 0.000005242 23 1 0.000005383 0.000000042 0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020072 RMS 0.000005686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000471708 Magnitude of analytic gradient = 0.0000472284 Magnitude of difference = 0.0000003328 Angle between gradients (degrees)= 0.3978 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904460777 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840669 -2.409261 -0.029873 3 6 0 2.034188 -0.671564 -0.667140 4 1 0 2.808586 -1.309147 -1.062398 5 6 0 2.034338 0.670478 -0.667791 6 1 0 2.808858 1.307487 -1.063659 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841217 2.409057 -0.032196 9 6 0 0.737833 -0.771458 1.435942 10 6 0 0.738019 0.772694 1.435200 11 1 0 -0.173817 -1.165812 1.919616 12 1 0 1.593202 -1.158475 2.016010 13 1 0 1.593490 1.160064 2.014887 14 1 0 -0.173533 1.167734 1.918504 15 6 0 -0.407187 0.778399 -0.822830 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822106 18 1 0 -0.460509 -1.231769 -1.830701 19 8 0 -1.655659 1.157932 -0.204900 20 8 0 -1.655924 -1.157781 -0.203879 21 6 0 -2.267308 0.000407 0.391351 22 1 0 -3.326287 0.000397 0.095853 23 1 0 -2.077420 0.000865 1.473909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107134 0.000000 3 C 1.517751 2.202314 0.000000 4 H 2.249781 2.479729 1.078162 0.000000 5 C 2.408165 3.364012 1.342042 2.161964 0.000000 6 H 3.446309 4.330900 2.161940 2.616634 1.078134 7 C 2.604751 3.711639 2.408164 3.446337 1.517752 8 H 3.711638 4.818318 3.364009 4.330923 2.202311 9 C 1.550704 2.200360 2.472543 3.289199 2.861083 10 C 2.535118 3.504541 2.861078 3.854777 2.472542 11 H 2.180665 2.525045 3.436695 4.219915 3.865565 12 H 2.183277 2.513246 2.762398 3.313073 3.277569 13 H 3.287234 4.181849 3.277552 4.128334 2.762391 14 H 3.291451 4.197579 3.865567 4.890169 3.436697 15 C 2.543823 3.513844 2.843756 3.841411 2.448822 16 H 3.365750 4.264385 3.345971 4.210189 2.809172 17 C 1.553766 2.200605 2.448811 3.268171 2.843742 18 H 2.217089 2.514464 2.809131 3.359056 3.345918 19 O 3.492052 4.357425 4.144357 5.172162 3.750728 20 O 2.482484 2.798116 3.750726 4.548826 4.144367 21 C 3.371810 3.955180 4.480493 5.439947 4.480507 22 H 4.343323 4.815161 5.456041 6.379116 5.456049 23 H 3.506546 4.072506 4.684183 5.658802 4.684209 6 7 8 9 10 6 H 0.000000 7 C 2.249759 0.000000 8 H 2.479714 1.107133 0.000000 9 C 3.854758 2.535114 3.504538 0.000000 10 C 3.289175 1.550704 2.200360 1.544151 0.000000 11 H 4.890142 3.291438 4.197565 1.104791 2.196340 12 H 4.128334 3.287238 4.181855 1.103593 2.190454 13 H 3.313050 2.183279 2.513254 2.190457 1.103595 14 H 4.219892 2.180665 2.525042 2.196342 1.104793 15 C 3.268161 1.553766 2.200605 2.969036 2.531843 16 H 3.359083 2.217090 2.514450 4.015021 3.509815 17 C 3.841366 2.543824 3.513844 2.531852 2.969057 18 H 4.210099 3.365727 4.264355 3.509824 4.015028 19 O 4.548818 2.482478 2.798130 3.484782 2.927120 20 O 5.172141 3.492091 4.357467 2.927171 3.484864 21 C 5.439942 3.371846 3.955239 3.273807 3.273841 22 H 6.379103 4.343345 4.815198 4.348409 4.348433 23 H 5.658818 3.506613 4.072614 2.919516 2.919574 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 2.922695 2.318539 0.000000 14 H 2.333546 2.922688 1.769666 0.000000 15 C 3.369782 3.976437 3.492994 2.778685 0.000000 16 H 4.460515 4.972765 4.361223 3.761813 1.106804 17 C 2.778694 3.492999 3.976451 3.369822 1.557480 18 H 3.761838 4.361225 4.972758 4.460550 2.249316 19 O 3.479829 4.566539 3.935025 2.589525 1.443802 20 O 2.589583 3.935064 4.566620 3.479944 2.385631 21 C 2.842247 4.345810 4.345852 2.842312 2.353626 22 H 3.824163 5.406603 5.406636 3.824211 3.157596 23 H 2.276729 3.887340 3.887412 2.276847 2.944358 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461929 1.106805 0.000000 19 O 2.020163 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315713 0.000000 21 C 3.117721 2.353621 3.117739 1.438573 1.438572 22 H 3.666367 3.157600 3.666406 2.054589 2.054587 23 H 3.879982 2.944340 3.879979 2.082087 2.082089 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859760 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): 1.9949381 1.1847325 1.0819901 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 389.1693531636 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522967 A.U. after 5 cycles NFock= 4 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002154 0.000000969 -0.000000325 2 1 -0.000000163 -0.000000866 -0.000000016 3 6 -0.000004104 0.000003337 0.000005848 4 1 0.000003575 -0.000002936 -0.000001311 5 6 -0.000012851 -0.000011994 0.000010413 6 1 0.000013914 0.000011663 -0.000006554 7 6 -0.000003173 -0.000001555 0.000000499 8 1 -0.000000198 0.000001488 0.000000029 9 6 -0.000004492 0.000000587 -0.000001211 10 6 -0.000004681 -0.000000173 -0.000000329 11 1 -0.000001332 -0.000000534 0.000000488 12 1 0.000000586 -0.000000400 0.000000700 13 1 -0.000000288 0.000000015 0.000000157 14 1 -0.000000485 0.000000123 0.000000033 15 6 0.000000305 0.000000131 -0.000003827 16 1 0.000000221 0.000000170 -0.000000539 17 6 0.000000173 -0.000000233 -0.000003750 18 1 0.000000184 -0.000000166 -0.000000473 19 8 -0.000005134 -0.000003218 -0.000013509 20 8 -0.000004921 0.000003341 -0.000012596 21 6 0.000019074 0.000000204 0.000019981 22 1 0.000000607 0.000000006 0.000005280 23 1 0.000005338 0.000000042 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019981 RMS 0.000005657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000470199 Magnitude of analytic gradient = 0.0000469906 Magnitude of difference = 0.0000001697 Angle between gradients (degrees)= 0.2037 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904781955 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840668 -2.409262 -0.029873 3 6 0 2.034188 -0.671565 -0.667139 4 1 0 2.808579 -1.309141 -1.062394 5 6 0 2.034335 0.670475 -0.667788 6 1 0 2.808902 1.307523 -1.063678 7 6 0 0.815725 1.302282 -0.020197 8 1 0 0.841217 2.409059 -0.032195 9 6 0 0.737831 -0.771457 1.435941 10 6 0 0.738017 0.772694 1.435201 11 1 0 -0.173827 -1.165817 1.919621 12 1 0 1.593210 -1.158479 2.016015 13 1 0 1.593479 1.160060 2.014882 14 1 0 -0.173527 1.167730 1.918500 15 6 0 -0.407187 0.778399 -0.822831 16 1 0 -0.460293 1.230160 -1.831845 17 6 0 -0.407348 -0.779081 -0.822107 18 1 0 -0.460508 -1.231769 -1.830702 19 8 0 -1.655660 1.157931 -0.204903 20 8 0 -1.655925 -1.157780 -0.203882 21 6 0 -2.267302 0.000408 0.391357 22 1 0 -3.326285 0.000397 0.095872 23 1 0 -2.077401 0.000865 1.473913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107135 0.000000 3 C 1.517751 2.202315 0.000000 4 H 2.249773 2.479726 1.078152 0.000000 5 C 2.408160 3.364009 1.342040 2.161954 0.000000 6 H 3.446368 4.330956 2.161992 2.616664 1.078198 7 C 2.604750 3.711640 2.408165 3.446328 1.517751 8 H 3.711641 4.818322 3.364012 4.330917 2.202314 9 C 1.550704 2.200361 2.472542 3.289191 2.861078 10 C 2.535119 3.504543 2.861079 3.854769 2.472539 11 H 2.180673 2.525051 3.436706 4.219917 3.865570 12 H 2.183286 2.513252 2.762402 3.313069 3.277570 13 H 3.287226 4.181842 3.277546 4.128323 2.762384 14 H 3.291444 4.197573 3.865558 4.890151 3.436685 15 C 2.543823 3.513845 2.843756 3.841401 2.448819 16 H 3.365751 4.264386 3.345972 4.210181 2.809171 17 C 1.553766 2.200606 2.448811 3.268163 2.843738 18 H 2.217089 2.514465 2.809132 3.359050 3.345915 19 O 3.492052 4.357425 4.144357 5.172153 3.750726 20 O 2.482485 2.798118 3.750726 4.548819 4.144363 21 C 3.371805 3.955177 4.480489 5.439934 4.480498 22 H 4.343321 4.815160 5.456042 6.379108 5.456045 23 H 3.506532 4.072495 4.684168 5.658779 4.684190 6 7 8 9 10 6 H 0.000000 7 C 2.249807 0.000000 8 H 2.479742 1.107136 0.000000 9 C 3.854813 2.535113 3.504540 0.000000 10 C 3.289224 1.550704 2.200362 1.544151 0.000000 11 H 4.890210 3.291446 4.197576 1.104802 2.196349 12 H 4.128387 3.287246 4.181865 1.103606 2.190463 13 H 3.313084 2.183271 2.513250 2.190449 1.103584 14 H 4.219930 2.180658 2.525038 2.196334 1.104783 15 C 3.268211 1.553766 2.200606 2.969035 2.531844 16 H 3.359121 2.217091 2.514452 4.015021 3.509816 17 C 3.841424 2.543824 3.513846 2.531852 2.969058 18 H 4.210151 3.365727 4.264358 3.509824 4.015029 19 O 4.548866 2.482478 2.798132 3.484782 2.927121 20 O 5.172199 3.492091 4.357469 2.927171 3.484865 21 C 5.439993 3.371841 3.955236 3.273799 3.273833 22 H 6.379157 4.343342 4.815197 4.348400 4.348425 23 H 5.658858 3.506598 4.072603 2.919496 2.919555 11 12 13 14 15 11 H 0.000000 12 H 1.769680 0.000000 13 H 2.922696 2.318539 0.000000 14 H 2.333547 2.922690 1.769649 0.000000 15 C 3.369789 3.976448 3.492985 2.778682 0.000000 16 H 4.460522 4.972776 4.361215 3.761811 1.106805 17 C 2.778699 3.493010 3.976441 3.369818 1.557481 18 H 3.761843 4.361235 4.972749 4.460546 2.249317 19 O 3.479833 4.566551 3.935016 2.589528 1.443802 20 O 2.589583 3.935076 4.566610 3.479943 2.385631 21 C 2.842236 4.345813 4.345833 2.842306 2.353625 22 H 3.824148 5.406605 5.406616 3.824202 3.157599 23 H 2.276708 3.887331 3.887383 2.276833 2.944352 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461930 1.106805 0.000000 19 O 2.020164 2.385632 3.127664 0.000000 20 O 3.127628 1.443800 2.020158 2.315711 0.000000 21 C 3.117724 2.353620 3.117742 1.438573 1.438572 22 H 3.666377 3.157604 3.666415 2.054590 2.054587 23 H 3.879979 2.944334 3.879976 2.082087 2.082089 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099086 1.859760 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): 1.9949371 1.1847331 1.0819909 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 389.1692685615 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671524019 A.U. after 6 cycles NFock= 5 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002795 0.000000284 0.000000867 2 1 -0.000000184 -0.000000262 0.000000013 3 6 -0.000005930 0.000006168 0.000006675 4 1 0.000007229 -0.000005993 -0.000003146 5 6 0.000008316 0.000008523 -0.000000390 6 1 -0.000009776 -0.000008276 0.000005539 7 6 -0.000001460 0.000000051 -0.000001186 8 1 -0.000000169 -0.000000013 -0.000000013 9 6 -0.000004504 -0.000003836 0.000003625 10 6 -0.000004796 -0.000004102 -0.000004423 11 1 0.000003624 0.000001518 -0.000002082 12 1 -0.000004349 0.000001758 -0.000002602 13 1 0.000004181 0.000001963 0.000003126 14 1 -0.000004918 0.000001948 0.000002351 15 6 0.000000132 0.000000299 -0.000004010 16 1 0.000000234 0.000000055 -0.000000264 17 6 0.000000220 -0.000000349 -0.000003848 18 1 0.000000174 -0.000000117 -0.000000375 19 8 -0.000005168 -0.000003224 -0.000013442 20 8 -0.000004983 0.000003361 -0.000012474 21 6 0.000018936 0.000000200 0.000019834 22 1 0.000000685 0.000000008 0.000005271 23 1 0.000005301 0.000000038 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019834 RMS 0.000005432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000451285 Magnitude of analytic gradient = 0.0000451197 Magnitude of difference = 0.0000002668 Angle between gradients (degrees)= 0.3386 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 71 Maximum DWI gradient std dev = 0.905299319 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018943 2 1 0 0.840669 -2.409264 -0.029872 3 6 0 2.034186 -0.671562 -0.667139 4 1 0 2.808611 -1.309169 -1.062412 5 6 0 2.034335 0.670475 -0.667790 6 1 0 2.808899 1.307521 -1.063682 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841217 2.409062 -0.032196 9 6 0 0.737833 -0.771457 1.435942 10 6 0 0.738019 0.772694 1.435200 11 1 0 -0.173818 -1.165812 1.919617 12 1 0 1.593203 -1.158475 2.016011 13 1 0 1.593491 1.160065 2.014887 14 1 0 -0.173534 1.167735 1.918505 15 6 0 -0.407187 0.778399 -0.822830 16 1 0 -0.460294 1.230159 -1.831844 17 6 0 -0.407348 -0.779081 -0.822106 18 1 0 -0.460509 -1.231770 -1.830702 19 8 0 -1.655659 1.157932 -0.204900 20 8 0 -1.655924 -1.157781 -0.203879 21 6 0 -2.267307 0.000407 0.391352 22 1 0 -3.326286 0.000397 0.095856 23 1 0 -2.077417 0.000865 1.473909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107138 0.000000 3 C 1.517750 2.202317 0.000000 4 H 2.249810 2.479747 1.078201 0.000000 5 C 2.408160 3.364011 1.342037 2.161994 0.000000 6 H 3.446366 4.330957 2.161990 2.616691 1.078197 7 C 2.604750 3.711643 2.408161 3.446372 1.517750 8 H 3.711643 4.818327 3.364011 4.330961 2.202316 9 C 1.550704 2.200363 2.472541 3.289229 2.861079 10 C 2.535117 3.504544 2.861075 3.854811 2.472539 11 H 2.180666 2.525048 3.436695 4.219945 3.865561 12 H 2.183278 2.513249 2.762397 3.313097 3.277566 13 H 3.287235 4.181853 3.277550 4.128366 2.762390 14 H 3.291452 4.197583 3.865565 4.890206 3.436696 15 C 2.543822 3.513847 2.843753 3.841445 2.448819 16 H 3.365751 4.264389 3.345970 4.210220 2.809171 17 C 1.553766 2.200608 2.448808 3.268201 2.843737 18 H 2.217090 2.514467 2.809130 3.359078 3.345914 19 O 3.492052 4.357428 4.144354 5.172197 3.750725 20 O 2.482484 2.798118 3.750724 4.548854 4.144363 21 C 3.371808 3.955181 4.480489 5.439979 4.480502 22 H 4.343322 4.815162 5.456038 6.379147 5.456044 23 H 3.506544 4.072506 4.684178 5.658833 4.684203 6 7 8 9 10 6 H 0.000000 7 C 2.249806 0.000000 8 H 2.479743 1.107139 0.000000 9 C 3.854813 2.535114 3.504543 0.000000 10 C 3.289224 1.550704 2.200364 1.544151 0.000000 11 H 4.890200 3.291438 4.197570 1.104792 2.196341 12 H 4.128385 3.287239 4.181860 1.103595 2.190455 13 H 3.313088 2.183281 2.513257 2.190458 1.103597 14 H 4.219939 2.180666 2.525045 2.196343 1.104795 15 C 3.268209 1.553766 2.200608 2.969036 2.531843 16 H 3.359118 2.217091 2.514453 4.015022 3.509815 17 C 3.841421 2.543824 3.513848 2.531852 2.969057 18 H 4.210148 3.365727 4.264360 3.509825 4.015029 19 O 4.548863 2.482477 2.798132 3.484782 2.927120 20 O 5.172196 3.492091 4.357471 2.927171 3.484864 21 C 5.439994 3.371845 3.955241 3.273806 3.273840 22 H 6.379153 4.343344 4.815200 4.348408 4.348432 23 H 5.658869 3.506610 4.072615 2.919513 2.919572 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.922698 2.318540 0.000000 14 H 2.333547 2.922690 1.769669 0.000000 15 C 3.369782 3.976438 3.492996 2.778686 0.000000 16 H 4.460517 4.972767 4.361226 3.761814 1.106805 17 C 2.778694 3.493000 3.976453 3.369823 1.557480 18 H 3.761839 4.361227 4.972760 4.460552 2.249317 19 O 3.479829 4.566540 3.935027 2.589525 1.443802 20 O 2.589583 3.935065 4.566621 3.479945 2.385631 21 C 2.842245 4.345809 4.345852 2.842311 2.353626 22 H 3.824160 5.406602 5.406636 3.824208 3.157596 23 H 2.276726 3.887338 3.887411 2.276844 2.944357 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106806 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315713 0.000000 21 C 3.117722 2.353621 3.117740 1.438573 1.438572 22 H 3.666368 3.157600 3.666407 2.054589 2.054587 23 H 3.879982 2.944339 3.879979 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949370 1.1847323 1.0819899 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 389.1691143364 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671523107 A.U. after 5 cycles NFock= 4 Conv=0.89D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001532 -0.000001365 -0.000000586 2 1 -0.000000172 0.000001276 -0.000000024 3 6 0.000010336 -0.000009578 -0.000001607 4 1 -0.000010843 0.000009236 0.000006087 5 6 0.000008843 0.000008285 -0.000000769 6 1 -0.000009116 -0.000007761 0.000005297 7 6 -0.000001836 0.000001310 -0.000000128 8 1 -0.000000203 -0.000001329 0.000000021 9 6 -0.000004664 0.000000099 -0.000000485 10 6 -0.000004830 0.000000529 0.000000649 11 1 -0.000000771 -0.000000297 0.000000213 12 1 0.000000088 -0.000000177 0.000000351 13 1 -0.000001029 -0.000000310 -0.000000353 14 1 0.000000278 -0.000000206 -0.000000342 15 6 0.000000192 0.000000462 -0.000004206 16 1 0.000000229 -0.000000023 -0.000000100 17 6 0.000000118 -0.000000543 -0.000004095 18 1 0.000000192 0.000000012 -0.000000072 19 8 -0.000005161 -0.000003104 -0.000013573 20 8 -0.000004957 0.000003244 -0.000012650 21 6 0.000018989 0.000000189 0.000019924 22 1 0.000000497 0.000000006 0.000005259 23 1 0.000005352 0.000000044 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019924 RMS 0.000005501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000456542 Magnitude of analytic gradient = 0.0000456918 Magnitude of difference = 0.0000002181 Angle between gradients (degrees)= 0.2695 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904858602 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840669 -2.409259 -0.029873 3 6 0 2.034189 -0.671565 -0.667142 4 1 0 2.808568 -1.309133 -1.062395 5 6 0 2.034337 0.670477 -0.667792 6 1 0 2.808869 1.307497 -1.063669 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409058 -0.032196 9 6 0 0.737834 -0.771458 1.435941 10 6 0 0.738020 0.772694 1.435200 11 1 0 -0.173817 -1.165813 1.919617 12 1 0 1.593205 -1.158476 2.016010 13 1 0 1.593490 1.160064 2.014886 14 1 0 -0.173532 1.167733 1.918504 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831842 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460510 -1.231769 -1.830700 19 8 0 -1.655658 1.157932 -0.204897 20 8 0 -1.655923 -1.157781 -0.203877 21 6 0 -2.267311 0.000408 0.391348 22 1 0 -3.326288 0.000397 0.095842 23 1 0 -2.077432 0.000865 1.473907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249762 2.479719 1.078137 0.000000 5 C 2.408163 3.364010 1.342043 2.161943 0.000000 6 H 3.446326 4.330915 2.161955 2.616630 1.078152 7 C 2.604751 3.711638 2.408166 3.446315 1.517752 8 H 3.711639 4.818318 3.364012 4.330902 2.202312 9 C 1.550704 2.200359 2.472544 3.289182 2.861082 10 C 2.535118 3.504540 2.861080 3.854757 2.472542 11 H 2.180666 2.525045 3.436698 4.219900 3.865565 12 H 2.183278 2.513246 2.762400 3.313062 3.277569 13 H 3.287234 4.181847 3.277554 4.128317 2.762391 14 H 3.291450 4.197577 3.865568 4.890147 3.436696 15 C 2.543823 3.513843 2.843757 3.841388 2.448821 16 H 3.365750 4.264384 3.345972 4.210168 2.809171 17 C 1.553766 2.200605 2.448811 3.268151 2.843740 18 H 2.217089 2.514464 2.809131 3.359039 3.345916 19 O 3.492052 4.357424 4.144358 5.172140 3.750727 20 O 2.482484 2.798115 3.750726 4.548807 4.144366 21 C 3.371813 3.955182 4.480497 5.439928 4.480508 22 H 4.343324 4.815161 5.456042 6.379094 5.456047 23 H 3.506556 4.072514 4.684195 5.658791 4.684218 6 7 8 9 10 6 H 0.000000 7 C 2.249773 0.000000 8 H 2.479722 1.107134 0.000000 9 C 3.854775 2.535114 3.504539 0.000000 10 C 3.289191 1.550704 2.200361 1.544151 0.000000 11 H 4.890161 3.291439 4.197567 1.104792 2.196341 12 H 4.128351 3.287239 4.181857 1.103595 2.190456 13 H 3.313062 2.183279 2.513254 2.190456 1.103595 14 H 4.219906 2.180665 2.525042 2.196341 1.104792 15 C 3.268175 1.553766 2.200605 2.969036 2.531843 16 H 3.359092 2.217090 2.514451 4.015021 3.509814 17 C 3.841382 2.543824 3.513844 2.531852 2.969057 18 H 4.210112 3.365727 4.264356 3.509823 4.015028 19 O 4.548831 2.482477 2.798130 3.484782 2.927119 20 O 5.172157 3.492091 4.357468 2.927170 3.484863 21 C 5.439960 3.371849 3.955242 3.273813 3.273847 22 H 6.379116 4.343346 4.815199 4.348415 4.348439 23 H 5.658844 3.506622 4.072622 2.919529 2.919587 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.922696 2.318540 0.000000 14 H 2.333546 2.922689 1.769665 0.000000 15 C 3.369782 3.976438 3.492994 2.778684 0.000000 16 H 4.460515 4.972766 4.361223 3.761812 1.106804 17 C 2.778694 3.493000 3.976450 3.369821 1.557480 18 H 3.761838 4.361226 4.972757 4.460549 2.249316 19 O 3.479829 4.566540 3.935023 2.589523 1.443802 20 O 2.589581 3.935065 4.566618 3.479943 2.385631 21 C 2.842252 4.345817 4.345857 2.842318 2.353627 22 H 3.824170 5.406611 5.406642 3.824218 3.157593 23 H 2.276740 3.887354 3.887425 2.276858 2.944363 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461928 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315714 0.000000 21 C 3.117719 2.353621 3.117738 1.438573 1.438572 22 H 3.666361 3.157597 3.666399 2.054589 2.054587 23 H 3.879984 2.944345 3.879981 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949384 1.1847321 1.0819896 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 389.1693380794 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522244 A.U. after 5 cycles NFock= 4 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002887 0.000001491 0.000000175 2 1 -0.000000173 -0.000001471 -0.000000007 3 6 -0.000011821 0.000011058 0.000009713 4 1 0.000012602 -0.000010512 -0.000005828 5 6 -0.000007251 -0.000006160 0.000007501 6 1 0.000007095 0.000005903 -0.000003007 7 6 -0.000002566 -0.000001261 0.000000101 8 1 -0.000000191 0.000001079 0.000000022 9 6 -0.000004493 0.000000047 -0.000000582 10 6 -0.000004672 -0.000000494 -0.000000561 11 1 -0.000000629 -0.000000250 0.000000116 12 1 -0.000000105 -0.000000103 0.000000243 13 1 -0.000000018 0.000000128 0.000000338 14 1 -0.000000786 0.000000250 0.000000198 15 6 0.000000277 0.000000138 -0.000003840 16 1 0.000000215 0.000000166 -0.000000519 17 6 0.000000253 -0.000000195 -0.000003705 18 1 0.000000177 -0.000000196 -0.000000526 19 8 -0.000005089 -0.000003117 -0.000013656 20 8 -0.000004889 0.000003258 -0.000012735 21 6 0.000019165 0.000000193 0.000020086 22 1 0.000000405 0.000000005 0.000005259 23 1 0.000005381 0.000000041 0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020086 RMS 0.000005703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000473260 Magnitude of analytic gradient = 0.0000473739 Magnitude of difference = 0.0000002469 Angle between gradients (degrees)= 0.2931 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904414920 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018943 2 1 0 0.840669 -2.409265 -0.029873 3 6 0 2.034186 -0.671562 -0.667139 4 1 0 2.808614 -1.309171 -1.062414 5 6 0 2.034336 0.670475 -0.667791 6 1 0 2.808895 1.307518 -1.063680 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737834 -0.771457 1.435941 10 6 0 0.738020 0.772694 1.435200 11 1 0 -0.173819 -1.165813 1.919618 12 1 0 1.593206 -1.158476 2.016012 13 1 0 1.593492 1.160065 2.014887 14 1 0 -0.173533 1.167734 1.918505 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460509 -1.231769 -1.830701 19 8 0 -1.655658 1.157933 -0.204897 20 8 0 -1.655923 -1.157781 -0.203877 21 6 0 -2.267313 0.000407 0.391346 22 1 0 -3.326289 0.000397 0.095836 23 1 0 -2.077437 0.000865 1.473905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202317 0.000000 4 H 2.249813 2.479749 1.078205 0.000000 5 C 2.408160 3.364012 1.342037 2.161997 0.000000 6 H 3.446361 4.330952 2.161985 2.616690 1.078191 7 C 2.604750 3.711643 2.408161 3.446376 1.517750 8 H 3.711642 4.818327 3.364011 4.330964 2.202315 9 C 1.550704 2.200363 2.472541 3.289232 2.861079 10 C 2.535117 3.504545 2.861075 3.854815 2.472539 11 H 2.180667 2.525049 3.436696 4.219950 3.865564 12 H 2.183280 2.513250 2.762399 3.313100 3.277568 13 H 3.287235 4.181853 3.277550 4.128369 2.762391 14 H 3.291451 4.197583 3.865565 4.890209 3.436696 15 C 2.543822 3.513848 2.843753 3.841449 2.448820 16 H 3.365751 4.264389 3.345969 4.210224 2.809171 17 C 1.553766 2.200609 2.448808 3.268204 2.843738 18 H 2.217089 2.514467 2.809130 3.359081 3.345914 19 O 3.492052 4.357428 4.144354 5.172201 3.750725 20 O 2.482483 2.798117 3.750723 4.548857 4.144363 21 C 3.371814 3.955186 4.480494 5.439986 4.480507 22 H 4.343325 4.815165 5.456038 6.379150 5.456045 23 H 3.506559 4.072520 4.684194 5.658852 4.684220 6 7 8 9 10 6 H 0.000000 7 C 2.249802 0.000000 8 H 2.479740 1.107138 0.000000 9 C 3.854808 2.535114 3.504542 0.000000 10 C 3.289219 1.550704 2.200364 1.544151 0.000000 11 H 4.890196 3.291439 4.197571 1.104794 2.196342 12 H 4.128381 3.287241 4.181862 1.103597 2.190457 13 H 3.313084 2.183281 2.513257 2.190458 1.103597 14 H 4.219935 2.180666 2.525045 2.196342 1.104794 15 C 3.268205 1.553766 2.200608 2.969035 2.531842 16 H 3.359116 2.217091 2.514453 4.015021 3.509815 17 C 3.841416 2.543824 3.513848 2.531852 2.969057 18 H 4.210144 3.365727 4.264360 3.509824 4.015028 19 O 4.548859 2.482477 2.798131 3.484781 2.927118 20 O 5.172192 3.492091 4.357471 2.927170 3.484863 21 C 5.439994 3.371851 3.955246 3.273815 3.273849 22 H 6.379148 4.343346 4.815202 4.348417 4.348442 23 H 5.658880 3.506626 4.072628 2.919533 2.919592 11 12 13 14 15 11 H 0.000000 12 H 1.769667 0.000000 13 H 2.922699 2.318541 0.000000 14 H 2.333547 2.922692 1.769669 0.000000 15 C 3.369782 3.976440 3.492996 2.778684 0.000000 16 H 4.460517 4.972769 4.361225 3.761813 1.106805 17 C 2.778694 3.493002 3.976452 3.369822 1.557480 18 H 3.761839 4.361229 4.972760 4.460551 2.249317 19 O 3.479828 4.566541 3.935025 2.589522 1.443802 20 O 2.589581 3.935066 4.566621 3.479944 2.385631 21 C 2.842253 4.345821 4.345861 2.842320 2.353627 22 H 3.824172 5.406615 5.406647 3.824221 3.157592 23 H 2.276743 3.887360 3.887432 2.276862 2.944364 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106806 0.000000 19 O 2.020164 2.385633 3.127666 0.000000 20 O 3.127629 1.443800 2.020159 2.315714 0.000000 21 C 3.117720 2.353622 3.117738 1.438573 1.438572 22 H 3.666359 3.157597 3.666398 2.054589 2.054587 23 H 3.879986 2.944346 3.879983 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949377 1.1847315 1.0819887 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 389.1690564454 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522010 A.U. after 5 cycles NFock= 4 Conv=0.60D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001422 -0.000001530 -0.000000483 2 1 -0.000000175 0.000001508 -0.000000021 3 6 0.000011512 -0.000010805 -0.000002166 4 1 -0.000012301 0.000010452 0.000006800 5 6 0.000007045 0.000006462 0.000000251 6 1 -0.000007027 -0.000005976 0.000004157 7 6 -0.000002008 0.000001151 -0.000000043 8 1 -0.000000204 -0.000001123 0.000000019 9 6 -0.000004660 -0.000000668 0.000000523 10 6 -0.000004859 0.000000309 0.000000590 11 1 0.000000213 0.000000110 -0.000000295 12 1 -0.000000938 0.000000268 -0.000000332 13 1 -0.000000944 -0.000000272 -0.000000292 14 1 0.000000179 -0.000000162 -0.000000294 15 6 0.000000203 0.000000460 -0.000004240 16 1 0.000000235 -0.000000023 -0.000000109 17 6 0.000000109 -0.000000555 -0.000004145 18 1 0.000000195 0.000000017 -0.000000069 19 8 -0.000005222 -0.000003171 -0.000013635 20 8 -0.000005013 0.000003303 -0.000012699 21 6 0.000019121 0.000000198 0.000020037 22 1 0.000000578 0.000000004 0.000005310 23 1 0.000005384 0.000000043 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020037 RMS 0.000005516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457979 Magnitude of analytic gradient = 0.0000458190 Magnitude of difference = 0.0000001581 Angle between gradients (degrees)= 0.1960 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904309817 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840670 -2.409265 -0.029873 3 6 0 2.034185 -0.671562 -0.667141 4 1 0 2.808609 -1.309168 -1.062418 5 6 0 2.034335 0.670475 -0.667792 6 1 0 2.808898 1.307522 -1.063685 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737835 -0.771458 1.435941 10 6 0 0.738021 0.772693 1.435200 11 1 0 -0.173817 -1.165813 1.919618 12 1 0 1.593208 -1.158476 2.016010 13 1 0 1.593493 1.160064 2.014887 14 1 0 -0.173532 1.167733 1.918505 15 6 0 -0.407187 0.778399 -0.822828 16 1 0 -0.460295 1.230159 -1.831842 17 6 0 -0.407348 -0.779081 -0.822104 18 1 0 -0.460510 -1.231769 -1.830700 19 8 0 -1.655658 1.157933 -0.204896 20 8 0 -1.655923 -1.157781 -0.203875 21 6 0 -2.267314 0.000408 0.391345 22 1 0 -3.326289 0.000397 0.095832 23 1 0 -2.077442 0.000865 1.473905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202317 0.000000 4 H 2.249810 2.479747 1.078201 0.000000 5 C 2.408160 3.364011 1.342037 2.161994 0.000000 6 H 3.446366 4.330957 2.161990 2.616691 1.078197 7 C 2.604750 3.711643 2.408161 3.446372 1.517750 8 H 3.711643 4.818327 3.364011 4.330961 2.202316 9 C 1.550704 2.200363 2.472541 3.289231 2.861079 10 C 2.535117 3.504545 2.861076 3.854813 2.472540 11 H 2.180667 2.525049 3.436697 4.219948 3.865563 12 H 2.183279 2.513250 2.762399 3.313100 3.277568 13 H 3.287235 4.181853 3.277552 4.128369 2.762391 14 H 3.291451 4.197582 3.865565 4.890206 3.436695 15 C 2.543822 3.513847 2.843752 3.841443 2.448819 16 H 3.365750 4.264388 3.345968 4.210217 2.809170 17 C 1.553766 2.200608 2.448808 3.268199 2.843737 18 H 2.217089 2.514467 2.809129 3.359076 3.345914 19 O 3.492052 4.357428 4.144354 5.172196 3.750724 20 O 2.482483 2.798117 3.750723 4.548852 4.144362 21 C 3.371815 3.955188 4.480495 5.439983 4.480508 22 H 4.343326 4.815166 5.456038 6.379145 5.456044 23 H 3.506563 4.072524 4.684199 5.658853 4.684223 6 7 8 9 10 6 H 0.000000 7 C 2.249806 0.000000 8 H 2.479743 1.107138 0.000000 9 C 3.854814 2.535114 3.504542 0.000000 10 C 3.289225 1.550704 2.200364 1.544151 0.000000 11 H 4.890202 3.291439 4.197571 1.104794 2.196342 12 H 4.128386 3.287240 4.181861 1.103597 2.190457 13 H 3.313089 2.183280 2.513257 2.190458 1.103596 14 H 4.219940 2.180666 2.525045 2.196342 1.104794 15 C 3.268208 1.553766 2.200608 2.969035 2.531842 16 H 3.359117 2.217091 2.514453 4.015021 3.509815 17 C 3.841421 2.543824 3.513848 2.531852 2.969057 18 H 4.210147 3.365727 4.264360 3.509824 4.015028 19 O 4.548863 2.482477 2.798131 3.484782 2.927118 20 O 5.172196 3.492091 4.357472 2.927170 3.484863 21 C 5.439999 3.371852 3.955247 3.273818 3.273851 22 H 6.379152 4.343347 4.815203 4.348420 4.348444 23 H 5.658889 3.506629 4.072631 2.919539 2.919597 11 12 13 14 15 11 H 0.000000 12 H 1.769667 0.000000 13 H 2.922699 2.318541 0.000000 14 H 2.333547 2.922692 1.769668 0.000000 15 C 3.369782 3.976439 3.492995 2.778684 0.000000 16 H 4.460517 4.972768 4.361225 3.761813 1.106805 17 C 2.778694 3.493002 3.976452 3.369821 1.557480 18 H 3.761839 4.361228 4.972760 4.460550 2.249317 19 O 3.479829 4.566542 3.935025 2.589522 1.443802 20 O 2.589580 3.935066 4.566620 3.479942 2.385631 21 C 2.842256 4.345823 4.345863 2.842321 2.353627 22 H 3.824176 5.406619 5.406649 3.824224 3.157591 23 H 2.276749 3.887367 3.887437 2.276866 2.944366 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106806 0.000000 19 O 2.020164 2.385633 3.127666 0.000000 20 O 3.127629 1.443800 2.020159 2.315715 0.000000 21 C 3.117719 2.353622 3.117737 1.438573 1.438572 22 H 3.666357 3.157596 3.666395 2.054589 2.054587 23 H 3.879986 2.944348 3.879983 2.082086 2.082087 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859760 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): 1.9949375 1.1847313 1.0819886 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 389.1690418431 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671521693 A.U. after 5 cycles NFock= 4 Conv=0.26D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001581 -0.000001450 -0.000000447 2 1 -0.000000178 0.000001387 -0.000000019 3 6 0.000010232 -0.000009490 -0.000001573 4 1 -0.000010704 0.000009150 0.000006102 5 6 0.000008881 0.000008345 -0.000000778 6 1 -0.000009176 -0.000007810 0.000005326 7 6 -0.000001848 0.000001278 -0.000000175 8 1 -0.000000202 -0.000001273 0.000000017 9 6 -0.000004668 -0.000000610 0.000000403 10 6 -0.000004859 0.000000218 0.000000453 11 1 0.000000114 0.000000070 -0.000000250 12 1 -0.000000829 0.000000217 -0.000000256 13 1 -0.000000803 -0.000000215 -0.000000199 14 1 0.000000042 -0.000000104 -0.000000216 15 6 0.000000181 0.000000469 -0.000004251 16 1 0.000000233 -0.000000030 -0.000000099 17 6 0.000000111 -0.000000548 -0.000004140 18 1 0.000000196 0.000000013 -0.000000074 19 8 -0.000005232 -0.000003178 -0.000013631 20 8 -0.000005024 0.000003308 -0.000012716 21 6 0.000019147 0.000000204 0.000020076 22 1 0.000000580 0.000000007 0.000005319 23 1 0.000005387 0.000000042 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020076 RMS 0.000005520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000458568 Magnitude of analytic gradient = 0.0000458527 Magnitude of difference = 0.0000000636 Angle between gradients (degrees)= 0.0793 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904172026 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840669 -2.409265 -0.029873 3 6 0 2.034185 -0.671562 -0.667140 4 1 0 2.808612 -1.309170 -1.062417 5 6 0 2.034335 0.670475 -0.667791 6 1 0 2.808896 1.307520 -1.063683 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737834 -0.771457 1.435941 10 6 0 0.738020 0.772694 1.435200 11 1 0 -0.173817 -1.165813 1.919618 12 1 0 1.593206 -1.158476 2.016010 13 1 0 1.593492 1.160064 2.014887 14 1 0 -0.173533 1.167733 1.918505 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460510 -1.231769 -1.830701 19 8 0 -1.655658 1.157933 -0.204897 20 8 0 -1.655923 -1.157781 -0.203877 21 6 0 -2.267312 0.000408 0.391348 22 1 0 -3.326289 0.000397 0.095841 23 1 0 -2.077433 0.000865 1.473907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202317 0.000000 4 H 2.249812 2.479749 1.078204 0.000000 5 C 2.408160 3.364012 1.342037 2.161996 0.000000 6 H 3.446363 4.330954 2.161987 2.616690 1.078193 7 C 2.604750 3.711643 2.408161 3.446374 1.517750 8 H 3.711642 4.818327 3.364011 4.330963 2.202315 9 C 1.550704 2.200363 2.472541 3.289232 2.861079 10 C 2.535117 3.504545 2.861076 3.854815 2.472540 11 H 2.180666 2.525048 3.436696 4.219949 3.865563 12 H 2.183279 2.513249 2.762399 3.313101 3.277567 13 H 3.287235 4.181853 3.277551 4.128370 2.762391 14 H 3.291451 4.197582 3.865565 4.890208 3.436695 15 C 2.543822 3.513847 2.843752 3.841446 2.448819 16 H 3.365751 4.264389 3.345969 4.210220 2.809170 17 C 1.553766 2.200608 2.448808 3.268202 2.843737 18 H 2.217089 2.514467 2.809129 3.359078 3.345914 19 O 3.492052 4.357428 4.144353 5.172199 3.750725 20 O 2.482483 2.798118 3.750723 4.548855 4.144363 21 C 3.371813 3.955186 4.480493 5.439984 4.480506 22 H 4.343325 4.815165 5.456038 6.379148 5.456045 23 H 3.506556 4.072517 4.684191 5.658848 4.684216 6 7 8 9 10 6 H 0.000000 7 C 2.249803 0.000000 8 H 2.479741 1.107138 0.000000 9 C 3.854810 2.535114 3.504542 0.000000 10 C 3.289222 1.550704 2.200364 1.544151 0.000000 11 H 4.890198 3.291439 4.197571 1.104793 2.196342 12 H 4.128383 3.287240 4.181861 1.103596 2.190456 13 H 3.313087 2.183280 2.513257 2.190458 1.103596 14 H 4.219937 2.180666 2.525044 2.196342 1.104794 15 C 3.268206 1.553766 2.200608 2.969035 2.531842 16 H 3.359116 2.217091 2.514453 4.015021 3.509815 17 C 3.841418 2.543824 3.513848 2.531852 2.969057 18 H 4.210145 3.365727 4.264360 3.509824 4.015028 19 O 4.548860 2.482477 2.798132 3.484782 2.927119 20 O 5.172193 3.492091 4.357471 2.927170 3.484863 21 C 5.439994 3.371849 3.955245 3.273813 3.273847 22 H 6.379150 4.343346 4.815202 4.348416 4.348440 23 H 5.658879 3.506622 4.072626 2.919529 2.919588 11 12 13 14 15 11 H 0.000000 12 H 1.769666 0.000000 13 H 2.922698 2.318541 0.000000 14 H 2.333547 2.922691 1.769668 0.000000 15 C 3.369782 3.976439 3.492995 2.778684 0.000000 16 H 4.460517 4.972768 4.361225 3.761813 1.106805 17 C 2.778694 3.493001 3.976452 3.369822 1.557480 18 H 3.761839 4.361228 4.972759 4.460551 2.249317 19 O 3.479829 4.566541 3.935025 2.589523 1.443802 20 O 2.589581 3.935066 4.566620 3.479943 2.385631 21 C 2.842252 4.345818 4.345859 2.842318 2.353627 22 H 3.824171 5.406613 5.406645 3.824219 3.157593 23 H 2.276740 3.887356 3.887427 2.276858 2.944363 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106806 0.000000 19 O 2.020164 2.385633 3.127666 0.000000 20 O 3.127629 1.443800 2.020159 2.315714 0.000000 21 C 3.117720 2.353621 3.117739 1.438573 1.438572 22 H 3.666361 3.157598 3.666400 2.054590 2.054587 23 H 3.879985 2.944345 3.879982 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859760 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): 1.9949373 1.1847316 1.0819890 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 389.1690677120 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522210 A.U. after 5 cycles NFock= 4 Conv=0.25D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001475 -0.000001455 -0.000000539 2 1 -0.000000174 0.000001403 -0.000000021 3 6 0.000011073 -0.000010363 -0.000002018 4 1 -0.000011743 0.000010016 0.000006613 5 6 0.000007772 0.000007220 -0.000000212 6 1 -0.000007879 -0.000006714 0.000004658 7 6 -0.000001942 0.000001176 -0.000000115 8 1 -0.000000202 -0.000001157 0.000000019 9 6 -0.000004662 -0.000000368 0.000000071 10 6 -0.000004852 0.000000235 0.000000391 11 1 -0.000000219 -0.000000066 -0.000000075 12 1 -0.000000490 0.000000071 -0.000000032 13 1 -0.000000753 -0.000000193 -0.000000168 14 1 0.000000002 -0.000000089 -0.000000199 15 6 0.000000183 0.000000460 -0.000004230 16 1 0.000000235 -0.000000024 -0.000000110 17 6 0.000000095 -0.000000547 -0.000004130 18 1 0.000000197 0.000000015 -0.000000074 19 8 -0.000005249 -0.000003220 -0.000013560 20 8 -0.000005041 0.000003354 -0.000012638 21 6 0.000019089 0.000000199 0.000020015 22 1 0.000000674 0.000000006 0.000005326 23 1 0.000005361 0.000000041 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020015 RMS 0.000005510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457869 Magnitude of analytic gradient = 0.0000457673 Magnitude of difference = 0.0000001190 Angle between gradients (degrees)= 0.1469 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904426910 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840669 -2.409259 -0.029873 3 6 0 2.034189 -0.671566 -0.667142 4 1 0 2.808566 -1.309132 -1.062394 5 6 0 2.034337 0.670477 -0.667792 6 1 0 2.808872 1.307500 -1.063671 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409058 -0.032196 9 6 0 0.737834 -0.771458 1.435941 10 6 0 0.738020 0.772694 1.435200 11 1 0 -0.173816 -1.165813 1.919617 12 1 0 1.593205 -1.158475 2.016010 13 1 0 1.593491 1.160064 2.014886 14 1 0 -0.173532 1.167733 1.918505 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831842 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460510 -1.231769 -1.830700 19 8 0 -1.655658 1.157932 -0.204897 20 8 0 -1.655923 -1.157781 -0.203877 21 6 0 -2.267311 0.000408 0.391348 22 1 0 -3.326288 0.000397 0.095843 23 1 0 -2.077431 0.000865 1.473907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249761 2.479718 1.078135 0.000000 5 C 2.408163 3.364009 1.342042 2.161941 0.000000 6 H 3.446331 4.330919 2.161960 2.616632 1.078157 7 C 2.604751 3.711638 2.408166 3.446312 1.517752 8 H 3.711639 4.818318 3.364012 4.330901 2.202313 9 C 1.550704 2.200359 2.472544 3.289180 2.861082 10 C 2.535118 3.504540 2.861080 3.854755 2.472542 11 H 2.180666 2.525045 3.436698 4.219898 3.865564 12 H 2.183278 2.513246 2.762400 3.313061 3.277569 13 H 3.287234 4.181848 3.277554 4.128316 2.762391 14 H 3.291450 4.197577 3.865569 4.890146 3.436696 15 C 2.543823 3.513843 2.843757 3.841386 2.448821 16 H 3.365750 4.264383 3.345972 4.210166 2.809171 17 C 1.553766 2.200605 2.448811 3.268149 2.843740 18 H 2.217089 2.514464 2.809131 3.359038 3.345916 19 O 3.492052 4.357424 4.144358 5.172137 3.750727 20 O 2.482484 2.798115 3.750726 4.548805 4.144365 21 C 3.371813 3.955182 4.480497 5.439926 4.480508 22 H 4.343324 4.815162 5.456042 6.379092 5.456047 23 H 3.506555 4.072513 4.684194 5.658788 4.684217 6 7 8 9 10 6 H 0.000000 7 C 2.249777 0.000000 8 H 2.479724 1.107134 0.000000 9 C 3.854779 2.535114 3.504539 0.000000 10 C 3.289194 1.550704 2.200361 1.544151 0.000000 11 H 4.890165 3.291438 4.197567 1.104792 2.196341 12 H 4.128355 3.287239 4.181856 1.103594 2.190455 13 H 3.313066 2.183279 2.513254 2.190457 1.103595 14 H 4.219910 2.180665 2.525042 2.196341 1.104793 15 C 3.268179 1.553766 2.200605 2.969036 2.531843 16 H 3.359095 2.217090 2.514451 4.015021 3.509814 17 C 3.841386 2.543824 3.513845 2.531852 2.969057 18 H 4.210116 3.365726 4.264356 3.509824 4.015028 19 O 4.548834 2.482477 2.798130 3.484782 2.927119 20 O 5.172162 3.492091 4.357468 2.927170 3.484863 21 C 5.439964 3.371849 3.955242 3.273813 3.273846 22 H 6.379121 4.343346 4.815200 4.348415 4.348439 23 H 5.658848 3.506621 4.072622 2.919528 2.919586 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.922696 2.318540 0.000000 14 H 2.333546 2.922689 1.769666 0.000000 15 C 3.369782 3.976437 3.492994 2.778684 0.000000 16 H 4.460515 4.972766 4.361223 3.761812 1.106804 17 C 2.778694 3.493000 3.976451 3.369821 1.557480 18 H 3.761838 4.361226 4.972758 4.460549 2.249316 19 O 3.479829 4.566540 3.935024 2.589523 1.443802 20 O 2.589582 3.935064 4.566619 3.479943 2.385631 21 C 2.842252 4.345816 4.345857 2.842317 2.353627 22 H 3.824170 5.406610 5.406642 3.824218 3.157593 23 H 2.276740 3.887353 3.887424 2.276857 2.944362 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461928 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315714 0.000000 21 C 3.117720 2.353621 3.117738 1.438573 1.438572 22 H 3.666361 3.157598 3.666400 2.054589 2.054587 23 H 3.879984 2.944345 3.879981 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949382 1.1847322 1.0819896 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 389.1693315408 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522295 A.U. after 5 cycles NFock= 4 Conv=0.53D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002970 0.000001531 0.000000178 2 1 -0.000000174 -0.000001545 -0.000000008 3 6 -0.000012485 0.000011776 0.000010038 4 1 0.000013453 -0.000011229 -0.000006264 5 6 -0.000005643 -0.000004575 0.000006692 6 1 0.000005257 0.000004355 -0.000002070 7 6 -0.000002429 -0.000001094 0.000000060 8 1 -0.000000192 0.000000887 0.000000022 9 6 -0.000004498 0.000000239 -0.000000807 10 6 -0.000004667 -0.000000325 -0.000000391 11 1 -0.000000855 -0.000000343 0.000000234 12 1 0.000000133 -0.000000204 0.000000399 13 1 -0.000000193 0.000000053 0.000000223 14 1 -0.000000619 0.000000179 0.000000112 15 6 0.000000255 0.000000150 -0.000003858 16 1 0.000000217 0.000000157 -0.000000503 17 6 0.000000247 -0.000000201 -0.000003709 18 1 0.000000178 -0.000000192 -0.000000522 19 8 -0.000005123 -0.000003176 -0.000013596 20 8 -0.000004925 0.000003324 -0.000012668 21 6 0.000019150 0.000000187 0.000020061 22 1 0.000000521 0.000000005 0.000005280 23 1 0.000005362 0.000000043 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020061 RMS 0.000005685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472187 Magnitude of analytic gradient = 0.0000472226 Magnitude of difference = 0.0000001341 Angle between gradients (degrees)= 0.1627 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904460267 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840669 -2.409260 -0.029873 3 6 0 2.034189 -0.671565 -0.667141 4 1 0 2.808577 -1.309139 -1.062395 5 6 0 2.034338 0.670478 -0.667792 6 1 0 2.808862 1.307490 -1.063662 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409057 -0.032196 9 6 0 0.737834 -0.771457 1.435942 10 6 0 0.738020 0.772694 1.435200 11 1 0 -0.173817 -1.165812 1.919617 12 1 0 1.593204 -1.158475 2.016010 13 1 0 1.593490 1.160064 2.014886 14 1 0 -0.173532 1.167733 1.918504 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460509 -1.231769 -1.830700 19 8 0 -1.655658 1.157932 -0.204898 20 8 0 -1.655923 -1.157781 -0.203877 21 6 0 -2.267312 0.000407 0.391347 22 1 0 -3.326288 0.000397 0.095841 23 1 0 -2.077433 0.000865 1.473906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249770 2.479723 1.078148 0.000000 5 C 2.408164 3.364011 1.342043 2.161953 0.000000 6 H 3.446315 4.330905 2.161945 2.616630 1.078140 7 C 2.604751 3.711639 2.408165 3.446324 1.517752 8 H 3.711638 4.818317 3.364010 4.330911 2.202312 9 C 1.550704 2.200360 2.472543 3.289189 2.861083 10 C 2.535118 3.504540 2.861079 3.854765 2.472542 11 H 2.180666 2.525045 3.436697 4.219906 3.865565 12 H 2.183278 2.513246 2.762399 3.313066 3.277569 13 H 3.287233 4.181848 3.277552 4.128324 2.762391 14 H 3.291450 4.197577 3.865567 4.890156 3.436696 15 C 2.543823 3.513843 2.843756 3.841399 2.448822 16 H 3.365750 4.264384 3.345972 4.210178 2.809172 17 C 1.553766 2.200605 2.448811 3.268161 2.843741 18 H 2.217089 2.514464 2.809131 3.359048 3.345917 19 O 3.492052 4.357424 4.144358 5.172150 3.750727 20 O 2.482483 2.798115 3.750726 4.548815 4.144367 21 C 3.371813 3.955182 4.480497 5.439938 4.480509 22 H 4.343324 4.815162 5.456041 6.379104 5.456048 23 H 3.506556 4.072514 4.684194 5.658800 4.684219 6 7 8 9 10 6 H 0.000000 7 C 2.249764 0.000000 8 H 2.479717 1.107133 0.000000 9 C 3.854764 2.535114 3.504538 0.000000 10 C 3.289180 1.550704 2.200360 1.544151 0.000000 11 H 4.890149 3.291438 4.197566 1.104792 2.196341 12 H 4.128340 3.287239 4.181856 1.103595 2.190455 13 H 3.313054 2.183279 2.513253 2.190456 1.103594 14 H 4.219896 2.180665 2.525041 2.196341 1.104792 15 C 3.268166 1.553766 2.200605 2.969036 2.531843 16 H 3.359087 2.217090 2.514450 4.015021 3.509814 17 C 3.841372 2.543824 3.513844 2.531852 2.969057 18 H 4.210104 3.365726 4.264355 3.509823 4.015028 19 O 4.548822 2.482477 2.798129 3.484781 2.927118 20 O 5.172147 3.492091 4.357467 2.927170 3.484863 21 C 5.439950 3.371850 3.955242 3.273813 3.273847 22 H 6.379107 4.343346 4.815199 4.348415 4.348439 23 H 5.658834 3.506622 4.072622 2.919529 2.919587 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.922696 2.318539 0.000000 14 H 2.333546 2.922689 1.769665 0.000000 15 C 3.369782 3.976438 3.492994 2.778684 0.000000 16 H 4.460515 4.972766 4.361223 3.761812 1.106804 17 C 2.778693 3.493000 3.976450 3.369821 1.557480 18 H 3.761837 4.361226 4.972757 4.460549 2.249316 19 O 3.479828 4.566539 3.935023 2.589523 1.443802 20 O 2.589581 3.935064 4.566618 3.479943 2.385631 21 C 2.842252 4.345816 4.345856 2.842318 2.353627 22 H 3.824170 5.406611 5.406642 3.824218 3.157593 23 H 2.276740 3.887354 3.887425 2.276859 2.944363 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461928 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315714 0.000000 21 C 3.117719 2.353621 3.117738 1.438573 1.438572 22 H 3.666361 3.157598 3.666399 2.054589 2.054587 23 H 3.879984 2.944345 3.879981 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949386 1.1847321 1.0819895 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 389.1693428683 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522255 A.U. after 4 cycles NFock= 3 Conv=0.79D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002525 0.000001310 -0.000000021 2 1 -0.000000166 -0.000001217 -0.000000011 3 6 -0.000008483 0.000007655 0.000008079 4 1 0.000008568 -0.000007155 -0.000003881 5 6 -0.000011024 -0.000010023 0.000009521 6 1 0.000011555 0.000009680 -0.000005358 7 6 -0.000002932 -0.000001553 0.000000310 8 1 -0.000000195 0.000001440 0.000000027 9 6 -0.000004498 0.000000174 -0.000000753 10 6 -0.000004684 -0.000000525 -0.000000663 11 1 -0.000000827 -0.000000328 0.000000224 12 1 0.000000082 -0.000000180 0.000000365 13 1 0.000000060 0.000000168 0.000000392 14 1 -0.000000851 0.000000277 0.000000223 15 6 0.000000300 0.000000119 -0.000003815 16 1 0.000000218 0.000000180 -0.000000545 17 6 0.000000232 -0.000000210 -0.000003717 18 1 0.000000176 -0.000000188 -0.000000516 19 8 -0.000005121 -0.000003174 -0.000013633 20 8 -0.000004917 0.000003307 -0.000012697 21 6 0.000019152 0.000000195 0.000020076 22 1 0.000000507 0.000000007 0.000005281 23 1 0.000005373 0.000000042 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020076 RMS 0.000005708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000474008 Magnitude of analytic gradient = 0.0000474167 Magnitude of difference = 0.0000000642 Angle between gradients (degrees)= 0.0752 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904420302 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840669 -2.409263 -0.029873 3 6 0 2.034187 -0.671563 -0.667140 4 1 0 2.808594 -1.309154 -1.062405 5 6 0 2.034335 0.670474 -0.667789 6 1 0 2.808908 1.307529 -1.063685 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737833 -0.771458 1.435941 10 6 0 0.738019 0.772693 1.435200 11 1 0 -0.173820 -1.165814 1.919618 12 1 0 1.593206 -1.158477 2.016011 13 1 0 1.593490 1.160064 2.014888 14 1 0 -0.173534 1.167733 1.918505 15 6 0 -0.407187 0.778399 -0.822830 16 1 0 -0.460293 1.230160 -1.831844 17 6 0 -0.407348 -0.779081 -0.822106 18 1 0 -0.460509 -1.231769 -1.830702 19 8 0 -1.655659 1.157932 -0.204899 20 8 0 -1.655924 -1.157781 -0.203879 21 6 0 -2.267308 0.000408 0.391351 22 1 0 -3.326287 0.000397 0.095852 23 1 0 -2.077422 0.000865 1.473909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107137 0.000000 3 C 1.517751 2.202316 0.000000 4 H 2.249791 2.479736 1.078176 0.000000 5 C 2.408159 3.364009 1.342038 2.161973 0.000000 6 H 3.446379 4.330968 2.162001 2.616684 1.078210 7 C 2.604750 3.711642 2.408163 3.446349 1.517750 8 H 3.711643 4.818326 3.364013 4.330939 2.202316 9 C 1.550704 2.200362 2.472542 3.289210 2.861078 10 C 2.535117 3.504543 2.861077 3.854789 2.472539 11 H 2.180668 2.525048 3.436698 4.219929 3.865563 12 H 2.183280 2.513250 2.762399 3.313083 3.277566 13 H 3.287235 4.181852 3.277552 4.128347 2.762390 14 H 3.291451 4.197581 3.865567 4.890183 3.436694 15 C 2.543822 3.513846 2.843754 3.841422 2.448819 16 H 3.365751 4.264387 3.345970 4.210199 2.809170 17 C 1.553766 2.200607 2.448810 3.268181 2.843737 18 H 2.217089 2.514466 2.809130 3.359063 3.345914 19 O 3.492052 4.357427 4.144356 5.172174 3.750724 20 O 2.482484 2.798118 3.750725 4.548835 4.144362 21 C 3.371810 3.955182 4.480492 5.439958 4.480502 22 H 4.343323 4.815163 5.456040 6.379126 5.456044 23 H 3.506548 4.072509 4.684184 5.658815 4.684206 6 7 8 9 10 6 H 0.000000 7 C 2.249816 0.000000 8 H 2.479748 1.107139 0.000000 9 C 3.854824 2.535113 3.504543 0.000000 10 C 3.289234 1.550704 2.200364 1.544151 0.000000 11 H 4.890214 3.291440 4.197573 1.104795 2.196343 12 H 4.128395 3.287241 4.181862 1.103598 2.190458 13 H 3.313095 2.183280 2.513257 2.190458 1.103596 14 H 4.219948 2.180666 2.525045 2.196342 1.104794 15 C 3.268220 1.553766 2.200609 2.969036 2.531843 16 H 3.359127 2.217091 2.514453 4.015021 3.509815 17 C 3.841433 2.543824 3.513849 2.531852 2.969057 18 H 4.210160 3.365727 4.264360 3.509824 4.015028 19 O 4.548874 2.482477 2.798132 3.484782 2.927120 20 O 5.172209 3.492091 4.357472 2.927171 3.484863 21 C 5.440007 3.371846 3.955242 3.273808 3.273842 22 H 6.379165 4.343345 4.815201 4.348411 4.348434 23 H 5.658885 3.506613 4.072618 2.919518 2.919576 11 12 13 14 15 11 H 0.000000 12 H 1.769668 0.000000 13 H 2.922699 2.318541 0.000000 14 H 2.333548 2.922692 1.769668 0.000000 15 C 3.369784 3.976440 3.492995 2.778685 0.000000 16 H 4.460518 4.972769 4.361225 3.761814 1.106805 17 C 2.778695 3.493003 3.976452 3.369822 1.557480 18 H 3.761840 4.361229 4.972759 4.460551 2.249317 19 O 3.479830 4.566543 3.935026 2.589524 1.443802 20 O 2.589582 3.935068 4.566620 3.479944 2.385631 21 C 2.842247 4.345815 4.345853 2.842312 2.353626 22 H 3.824163 5.406609 5.406638 3.824211 3.157595 23 H 2.276730 3.887346 3.887415 2.276847 2.944359 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127629 1.443800 2.020159 2.315713 0.000000 21 C 3.117722 2.353621 3.117740 1.438573 1.438572 22 H 3.666367 3.157600 3.666405 2.054590 2.054587 23 H 3.879983 2.944341 3.879980 2.082087 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859760 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): 1.9949372 1.1847321 1.0819896 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 389.1691121617 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522862 A.U. after 5 cycles NFock= 4 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002271 -0.000000764 0.000000006 2 1 -0.000000182 0.000000619 -0.000000012 3 6 0.000002271 -0.000001560 0.000002537 4 1 -0.000001552 0.000001409 0.000001349 5 6 0.000012760 0.000012471 -0.000002697 6 1 -0.000014100 -0.000011931 0.000007777 7 6 -0.000001355 0.000001405 -0.000000462 8 1 -0.000000194 -0.000001520 0.000000012 9 6 -0.000004618 -0.000000896 0.000000755 10 6 -0.000004796 0.000000068 0.000000379 11 1 0.000000521 0.000000236 -0.000000469 12 1 -0.000001225 0.000000388 -0.000000521 13 1 -0.000000711 -0.000000177 -0.000000139 14 1 -0.000000085 -0.000000053 -0.000000146 15 6 0.000000140 0.000000456 -0.000004225 16 1 0.000000232 -0.000000026 -0.000000107 17 6 0.000000159 -0.000000493 -0.000004058 18 1 0.000000194 -0.000000020 -0.000000152 19 8 -0.000005216 -0.000003207 -0.000013495 20 8 -0.000005021 0.000003358 -0.000012572 21 6 0.000019026 0.000000187 0.000019918 22 1 0.000000679 0.000000005 0.000005304 23 1 0.000005342 0.000000042 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019918 RMS 0.000005484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000455771 Magnitude of analytic gradient = 0.0000455520 Magnitude of difference = 0.0000002056 Angle between gradients (degrees)= 0.2566 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 71 Maximum DWI gradient std dev = 0.904749719 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840669 -2.409260 -0.029873 3 6 0 2.034189 -0.671566 -0.667141 4 1 0 2.808565 -1.309130 -1.062390 5 6 0 2.034336 0.670476 -0.667791 6 1 0 2.808882 1.307508 -1.063675 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841217 2.409059 -0.032196 9 6 0 0.737833 -0.771457 1.435941 10 6 0 0.738019 0.772694 1.435200 11 1 0 -0.173820 -1.165813 1.919618 12 1 0 1.593205 -1.158476 2.016012 13 1 0 1.593489 1.160064 2.014886 14 1 0 -0.173532 1.167733 1.918504 15 6 0 -0.407187 0.778399 -0.822830 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822106 18 1 0 -0.460509 -1.231769 -1.830701 19 8 0 -1.655659 1.157932 -0.204900 20 8 0 -1.655924 -1.157781 -0.203879 21 6 0 -2.267307 0.000407 0.391352 22 1 0 -3.326286 0.000397 0.095856 23 1 0 -2.077417 0.000865 1.473910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249758 2.479717 1.078132 0.000000 5 C 2.408162 3.364009 1.342042 2.161939 0.000000 6 H 3.446344 4.330932 2.161971 2.616638 1.078171 7 C 2.604751 3.711638 2.408166 3.446310 1.517751 8 H 3.711640 4.818319 3.364013 4.330899 2.202313 9 C 1.550704 2.200360 2.472544 3.289177 2.861081 10 C 2.535118 3.504540 2.861080 3.854752 2.472541 11 H 2.180668 2.525047 3.436700 4.219897 3.865566 12 H 2.183280 2.513248 2.762400 3.313058 3.277569 13 H 3.287233 4.181847 3.277553 4.128312 2.762390 14 H 3.291450 4.197577 3.865568 4.890142 3.436695 15 C 2.543823 3.513843 2.843757 3.841384 2.448820 16 H 3.365751 4.264384 3.345973 4.210165 2.809171 17 C 1.553766 2.200605 2.448812 3.268148 2.843739 18 H 2.217089 2.514464 2.809131 3.359037 3.345915 19 O 3.492052 4.357424 4.144359 5.172135 3.750726 20 O 2.482484 2.798116 3.750727 4.548804 4.144365 21 C 3.371809 3.955179 4.480494 5.439921 4.480504 22 H 4.343323 4.815160 5.456042 6.379091 5.456046 23 H 3.506545 4.072504 4.684183 5.658775 4.684205 6 7 8 9 10 6 H 0.000000 7 C 2.249787 0.000000 8 H 2.479731 1.107135 0.000000 9 C 3.854792 2.535114 3.504540 0.000000 10 C 3.289205 1.550704 2.200362 1.544151 0.000000 11 H 4.890180 3.291440 4.197569 1.104794 2.196343 12 H 4.128367 3.287241 4.181859 1.103597 2.190457 13 H 3.313073 2.183279 2.513254 2.190456 1.103594 14 H 4.219919 2.180664 2.525042 2.196341 1.104792 15 C 3.268189 1.553766 2.200606 2.969036 2.531843 16 H 3.359103 2.217090 2.514451 4.015021 3.509815 17 C 3.841398 2.543824 3.513846 2.531852 2.969057 18 H 4.210127 3.365727 4.264357 3.509824 4.015028 19 O 4.548845 2.482477 2.798131 3.484782 2.927120 20 O 5.172174 3.492091 4.357469 2.927171 3.484864 21 C 5.439973 3.371845 3.955239 3.273806 3.273840 22 H 6.379133 4.343344 4.815199 4.348408 4.348432 23 H 5.658848 3.506611 4.072614 2.919513 2.919572 11 12 13 14 15 11 H 0.000000 12 H 1.769668 0.000000 13 H 2.922698 2.318540 0.000000 14 H 2.333547 2.922690 1.769665 0.000000 15 C 3.369784 3.976440 3.492994 2.778685 0.000000 16 H 4.460517 4.972768 4.361223 3.761813 1.106804 17 C 2.778695 3.493002 3.976450 3.369822 1.557481 18 H 3.761839 4.361228 4.972757 4.460550 2.249316 19 O 3.479829 4.566543 3.935024 2.589525 1.443802 20 O 2.589583 3.935068 4.566619 3.479944 2.385631 21 C 2.842245 4.345812 4.345850 2.842312 2.353626 22 H 3.824160 5.406605 5.406634 3.824210 3.157596 23 H 2.276725 3.887340 3.887409 2.276845 2.944357 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315713 0.000000 21 C 3.117721 2.353621 3.117740 1.438573 1.438572 22 H 3.666368 3.157601 3.666407 2.054589 2.054587 23 H 3.879982 2.944339 3.879978 2.082087 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859760 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): 1.9949378 1.1847327 1.0819903 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 389.1693296492 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671523082 A.U. after 5 cycles NFock= 4 Conv=0.42D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003106 0.000001286 0.000000456 2 1 -0.000000178 -0.000001313 -0.000000003 3 6 -0.000013031 0.000012515 0.000010292 4 1 0.000014391 -0.000012033 -0.000006789 5 6 -0.000001074 -0.000000141 0.000004351 6 1 0.000000159 0.000000051 0.000000570 7 6 -0.000002065 -0.000000627 -0.000000206 8 1 -0.000000190 0.000000417 0.000000017 9 6 -0.000004475 -0.000000662 0.000000320 10 6 -0.000004652 -0.000000669 -0.000000594 11 1 0.000000274 0.000000122 -0.000000344 12 1 -0.000000996 0.000000291 -0.000000359 13 1 0.000000082 0.000000176 0.000000406 14 1 -0.000000907 0.000000299 0.000000263 15 6 0.000000221 0.000000191 -0.000003898 16 1 0.000000220 0.000000129 -0.000000430 17 6 0.000000265 -0.000000240 -0.000003735 18 1 0.000000174 -0.000000172 -0.000000484 19 8 -0.000005121 -0.000003168 -0.000013544 20 8 -0.000004930 0.000003320 -0.000012582 21 6 0.000019050 0.000000179 0.000019949 22 1 0.000000550 0.000000005 0.000005265 23 1 0.000005339 0.000000043 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019949 RMS 0.000005616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000466524 Magnitude of analytic gradient = 0.0000466522 Magnitude of difference = 0.0000001170 Angle between gradients (degrees)= 0.1436 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904846992 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815430 -1.302468 -0.018944 2 1 0 0.840669 -2.409260 -0.029873 3 6 0 2.034189 -0.671565 -0.667140 4 1 0 2.808580 -1.309142 -1.062396 5 6 0 2.034338 0.670478 -0.667792 6 1 0 2.808860 1.307489 -1.063661 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409057 -0.032196 9 6 0 0.737833 -0.771457 1.435942 10 6 0 0.738019 0.772694 1.435200 11 1 0 -0.173817 -1.165812 1.919617 12 1 0 1.593203 -1.158475 2.016010 13 1 0 1.593489 1.160064 2.014886 14 1 0 -0.173533 1.167733 1.918504 15 6 0 -0.407187 0.778399 -0.822830 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822106 18 1 0 -0.460509 -1.231769 -1.830701 19 8 0 -1.655659 1.157932 -0.204899 20 8 0 -1.655923 -1.157781 -0.203878 21 6 0 -2.267310 0.000408 0.391349 22 1 0 -3.326287 0.000397 0.095847 23 1 0 -2.077426 0.000865 1.473907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107134 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249774 2.479726 1.078153 0.000000 5 C 2.408164 3.364011 1.342042 2.161957 0.000000 6 H 3.446312 4.330902 2.161943 2.616631 1.078137 7 C 2.604751 3.711639 2.408165 3.446329 1.517752 8 H 3.711638 4.818317 3.364010 4.330916 2.202312 9 C 1.550704 2.200360 2.472543 3.289193 2.861083 10 C 2.535118 3.504541 2.861079 3.854770 2.472542 11 H 2.180665 2.525045 3.436696 4.219910 3.865565 12 H 2.183277 2.513246 2.762398 3.313069 3.277569 13 H 3.287233 4.181848 3.277552 4.128328 2.762391 14 H 3.291450 4.197577 3.865567 4.890161 3.436696 15 C 2.543823 3.513843 2.843756 3.841403 2.448822 16 H 3.365750 4.264384 3.345972 4.210182 2.809172 17 C 1.553766 2.200605 2.448811 3.268165 2.843742 18 H 2.217089 2.514464 2.809131 3.359051 3.345918 19 O 3.492052 4.357424 4.144357 5.172155 3.750728 20 O 2.482484 2.798116 3.750726 4.548819 4.144367 21 C 3.371811 3.955181 4.480495 5.439941 4.480508 22 H 4.343323 4.815161 5.456041 6.379108 5.456048 23 H 3.506551 4.072510 4.684189 5.658800 4.684214 6 7 8 9 10 6 H 0.000000 7 C 2.249761 0.000000 8 H 2.479715 1.107133 0.000000 9 C 3.854761 2.535114 3.504538 0.000000 10 C 3.289178 1.550704 2.200360 1.544151 0.000000 11 H 4.890145 3.291438 4.197566 1.104791 2.196340 12 H 4.128337 3.287238 4.181855 1.103594 2.190455 13 H 3.313052 2.183279 2.513253 2.190456 1.103594 14 H 4.219894 2.180665 2.525041 2.196341 1.104792 15 C 3.268164 1.553766 2.200605 2.969036 2.531843 16 H 3.359085 2.217090 2.514450 4.015021 3.509814 17 C 3.841369 2.543824 3.513844 2.531852 2.969057 18 H 4.210101 3.365727 4.264355 3.509824 4.015028 19 O 4.548820 2.482477 2.798130 3.484782 2.927119 20 O 5.172144 3.492091 4.357467 2.927170 3.484863 21 C 5.439946 3.371848 3.955240 3.273810 3.273843 22 H 6.379105 4.343345 4.815198 4.348412 4.348436 23 H 5.658826 3.506617 4.072618 2.919522 2.919580 11 12 13 14 15 11 H 0.000000 12 H 1.769663 0.000000 13 H 2.922695 2.318539 0.000000 14 H 2.333546 2.922688 1.769665 0.000000 15 C 3.369782 3.976437 3.492994 2.778684 0.000000 16 H 4.460515 4.972765 4.361223 3.761812 1.106804 17 C 2.778694 3.492999 3.976450 3.369821 1.557480 18 H 3.761838 4.361225 4.972757 4.460549 2.249316 19 O 3.479829 4.566539 3.935023 2.589524 1.443802 20 O 2.589582 3.935064 4.566618 3.479943 2.385631 21 C 2.842249 4.345813 4.345853 2.842315 2.353626 22 H 3.824166 5.406607 5.406638 3.824214 3.157594 23 H 2.276735 3.887347 3.887418 2.276852 2.944361 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461928 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315713 0.000000 21 C 3.117720 2.353621 3.117739 1.438573 1.438572 22 H 3.666364 3.157599 3.666402 2.054589 2.054587 23 H 3.879983 2.944343 3.879980 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949384 1.1847324 1.0819899 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 389.1693589871 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671522612 A.U. after 5 cycles NFock= 4 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002373 0.000001203 -0.000000158 2 1 -0.000000165 -0.000001105 -0.000000013 3 6 -0.000006825 0.000006016 0.000007252 4 1 0.000006671 -0.000005548 -0.000002898 5 6 -0.000011994 -0.000011021 0.000009963 6 1 0.000012746 0.000010677 -0.000005945 7 6 -0.000003039 -0.000001603 0.000000362 8 1 -0.000000195 0.000001507 0.000000026 9 6 -0.000004497 0.000000377 -0.000001018 10 6 -0.000004685 -0.000000483 -0.000000679 11 1 -0.000001102 -0.000000441 0.000000366 12 1 0.000000360 -0.000000301 0.000000552 13 1 0.000000071 0.000000169 0.000000395 14 1 -0.000000845 0.000000275 0.000000222 15 6 0.000000313 0.000000119 -0.000003806 16 1 0.000000214 0.000000181 -0.000000547 17 6 0.000000218 -0.000000213 -0.000003712 18 1 0.000000176 -0.000000185 -0.000000502 19 8 -0.000005093 -0.000003143 -0.000013611 20 8 -0.000004885 0.000003268 -0.000012701 21 6 0.000019115 0.000000202 0.000020040 22 1 0.000000453 0.000000007 0.000005256 23 1 0.000005362 0.000000042 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020040 RMS 0.000005693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000472574 Magnitude of analytic gradient = 0.0000472884 Magnitude of difference = 0.0000001427 Angle between gradients (degrees)= 0.1688 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904598337 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840669 -2.409264 -0.029873 3 6 0 2.034186 -0.671563 -0.667140 4 1 0 2.808606 -1.309164 -1.062412 5 6 0 2.034335 0.670474 -0.667790 6 1 0 2.808904 1.307526 -1.063684 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737834 -0.771458 1.435941 10 6 0 0.738020 0.772693 1.435200 11 1 0 -0.173818 -1.165813 1.919618 12 1 0 1.593206 -1.158476 2.016011 13 1 0 1.593492 1.160064 2.014887 14 1 0 -0.173533 1.167733 1.918505 15 6 0 -0.407187 0.778399 -0.822829 16 1 0 -0.460294 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460510 -1.231769 -1.830701 19 8 0 -1.655658 1.157933 -0.204897 20 8 0 -1.655923 -1.157781 -0.203877 21 6 0 -2.267313 0.000408 0.391345 22 1 0 -3.326289 0.000397 0.095835 23 1 0 -2.077439 0.000865 1.473905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107138 0.000000 3 C 1.517750 2.202317 0.000000 4 H 2.249804 2.479744 1.078194 0.000000 5 C 2.408159 3.364010 1.342037 2.161988 0.000000 6 H 3.446372 4.330963 2.161995 2.616690 1.078204 7 C 2.604750 3.711643 2.408162 3.446365 1.517750 8 H 3.711643 4.818327 3.364012 4.330955 2.202316 9 C 1.550704 2.200363 2.472541 3.289224 2.861078 10 C 2.535117 3.504544 2.861076 3.854805 2.472539 11 H 2.180667 2.525048 3.436697 4.219941 3.865563 12 H 2.183279 2.513250 2.762399 3.313094 3.277567 13 H 3.287235 4.181853 3.277551 4.128361 2.762391 14 H 3.291451 4.197582 3.865565 4.890199 3.436695 15 C 2.543822 3.513847 2.843753 3.841438 2.448819 16 H 3.365751 4.264388 3.345969 4.210214 2.809171 17 C 1.553766 2.200608 2.448809 3.268195 2.843737 18 H 2.217089 2.514467 2.809130 3.359074 3.345914 19 O 3.492052 4.357428 4.144354 5.172190 3.750724 20 O 2.482483 2.798117 3.750724 4.548848 4.144362 21 C 3.371814 3.955186 4.480495 5.439977 4.480506 22 H 4.343325 4.815165 5.456038 6.379140 5.456044 23 H 3.506560 4.072521 4.684196 5.658844 4.684220 6 7 8 9 10 6 H 0.000000 7 C 2.249811 0.000000 8 H 2.479745 1.107139 0.000000 9 C 3.854819 2.535114 3.504543 0.000000 10 C 3.289228 1.550704 2.200364 1.544151 0.000000 11 H 4.890207 3.291439 4.197572 1.104794 2.196342 12 H 4.128390 3.287240 4.181862 1.103597 2.190457 13 H 3.313091 2.183280 2.513257 2.190458 1.103597 14 H 4.219943 2.180666 2.525045 2.196342 1.104794 15 C 3.268215 1.553766 2.200609 2.969035 2.531842 16 H 3.359124 2.217091 2.514453 4.015021 3.509815 17 C 3.841428 2.543824 3.513848 2.531852 2.969057 18 H 4.210154 3.365727 4.264360 3.509824 4.015028 19 O 4.548869 2.482476 2.798131 3.484781 2.927118 20 O 5.172203 3.492091 4.357472 2.927169 3.484863 21 C 5.440005 3.371851 3.955246 3.273816 3.273849 22 H 6.379158 4.343346 4.815202 4.348418 4.348442 23 H 5.658892 3.506626 4.072629 2.919535 2.919593 11 12 13 14 15 11 H 0.000000 12 H 1.769667 0.000000 13 H 2.922699 2.318541 0.000000 14 H 2.333547 2.922692 1.769668 0.000000 15 C 3.369782 3.976439 3.492995 2.778684 0.000000 16 H 4.460517 4.972768 4.361225 3.761813 1.106805 17 C 2.778694 3.493002 3.976452 3.369822 1.557480 18 H 3.761839 4.361228 4.972760 4.460551 2.249317 19 O 3.479828 4.566541 3.935025 2.589522 1.443802 20 O 2.589580 3.935066 4.566620 3.479943 2.385631 21 C 2.842254 4.345821 4.345861 2.842320 2.353627 22 H 3.824173 5.406616 5.406647 3.824221 3.157592 23 H 2.276745 3.887362 3.887433 2.276863 2.944365 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106806 0.000000 19 O 2.020164 2.385633 3.127666 0.000000 20 O 3.127629 1.443800 2.020159 2.315714 0.000000 21 C 3.117719 2.353622 3.117738 1.438573 1.438572 22 H 3.666358 3.157596 3.666397 2.054589 2.054587 23 H 3.879986 2.944347 3.879983 2.082086 2.082087 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949377 1.1847315 1.0819887 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 389.1690558593 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671521919 A.U. after 5 cycles NFock= 4 Conv=0.73D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001793 -0.000001284 -0.000000320 2 1 -0.000000179 0.000001186 -0.000000017 3 6 0.000007995 -0.000007189 -0.000000367 4 1 -0.000008063 0.000006895 0.000004675 5 6 0.000010954 0.000010432 -0.000001755 6 1 -0.000011655 -0.000009871 0.000006514 7 6 -0.000001624 0.000001414 -0.000000279 8 1 -0.000000199 -0.000001453 0.000000017 9 6 -0.000004674 -0.000000596 0.000000378 10 6 -0.000004858 0.000000236 0.000000485 11 1 0.000000104 0.000000066 -0.000000246 12 1 -0.000000808 0.000000208 -0.000000245 13 1 -0.000000824 -0.000000224 -0.000000213 14 1 0.000000051 -0.000000111 -0.000000221 15 6 0.000000181 0.000000476 -0.000004247 16 1 0.000000231 -0.000000033 -0.000000088 17 6 0.000000140 -0.000000539 -0.000004121 18 1 0.000000194 0.000000005 -0.000000085 19 8 -0.000005213 -0.000003141 -0.000013672 20 8 -0.000005007 0.000003285 -0.000012735 21 6 0.000019127 0.000000192 0.000020058 22 1 0.000000528 0.000000004 0.000005303 23 1 0.000005393 0.000000042 0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020058 RMS 0.000005522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000458114 Magnitude of analytic gradient = 0.0000458662 Magnitude of difference = 0.0000002047 Angle between gradients (degrees)= 0.2465 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904257737 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018943 2 1 0 0.840670 -2.409264 -0.029873 3 6 0 2.034186 -0.671563 -0.667141 4 1 0 2.808607 -1.309166 -1.062415 5 6 0 2.034335 0.670475 -0.667792 6 1 0 2.808901 1.307525 -1.063687 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409062 -0.032196 9 6 0 0.737835 -0.771457 1.435941 10 6 0 0.738021 0.772694 1.435200 11 1 0 -0.173817 -1.165813 1.919618 12 1 0 1.593208 -1.158476 2.016011 13 1 0 1.593493 1.160065 2.014887 14 1 0 -0.173532 1.167734 1.918505 15 6 0 -0.407187 0.778399 -0.822828 16 1 0 -0.460295 1.230159 -1.831843 17 6 0 -0.407348 -0.779081 -0.822104 18 1 0 -0.460510 -1.231769 -1.830700 19 8 0 -1.655658 1.157933 -0.204896 20 8 0 -1.655923 -1.157782 -0.203876 21 6 0 -2.267314 0.000407 0.391345 22 1 0 -3.326289 0.000397 0.095834 23 1 0 -2.077440 0.000865 1.473905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107138 0.000000 3 C 1.517750 2.202317 0.000000 4 H 2.249806 2.479745 1.078196 0.000000 5 C 2.408159 3.364011 1.342037 2.161990 0.000000 6 H 3.446371 4.330961 2.161994 2.616690 1.078202 7 C 2.604750 3.711643 2.408162 3.446367 1.517750 8 H 3.711643 4.818327 3.364012 4.330956 2.202316 9 C 1.550704 2.200363 2.472541 3.289226 2.861079 10 C 2.535117 3.504544 2.861076 3.854808 2.472539 11 H 2.180667 2.525049 3.436697 4.219944 3.865563 12 H 2.183280 2.513250 2.762400 3.313097 3.277568 13 H 3.287235 4.181853 3.277551 4.128364 2.762391 14 H 3.291451 4.197582 3.865565 4.890201 3.436695 15 C 2.543822 3.513847 2.843753 3.841439 2.448819 16 H 3.365751 4.264388 3.345969 4.210214 2.809170 17 C 1.553766 2.200608 2.448808 3.268196 2.843737 18 H 2.217089 2.514467 2.809129 3.359073 3.345913 19 O 3.492052 4.357428 4.144354 5.172192 3.750724 20 O 2.482483 2.798117 3.750723 4.548849 4.144362 21 C 3.371815 3.955187 4.480495 5.439979 4.480507 22 H 4.343325 4.815165 5.456038 6.379141 5.456044 23 H 3.506562 4.072522 4.684198 5.658847 4.684222 6 7 8 9 10 6 H 0.000000 7 C 2.249810 0.000000 8 H 2.479745 1.107139 0.000000 9 C 3.854818 2.535114 3.504543 0.000000 10 C 3.289228 1.550704 2.200364 1.544151 0.000000 11 H 4.890206 3.291439 4.197572 1.104794 2.196342 12 H 4.128391 3.287240 4.181862 1.103597 2.190457 13 H 3.313092 2.183280 2.513257 2.190458 1.103597 14 H 4.219943 2.180666 2.525045 2.196342 1.104794 15 C 3.268212 1.553766 2.200609 2.969035 2.531842 16 H 3.359120 2.217091 2.514453 4.015021 3.509815 17 C 3.841425 2.543824 3.513848 2.531852 2.969057 18 H 4.210151 3.365727 4.264360 3.509824 4.015028 19 O 4.548866 2.482477 2.798132 3.484781 2.927118 20 O 5.172201 3.492091 4.357472 2.927170 3.484863 21 C 5.440003 3.371852 3.955247 3.273817 3.273850 22 H 6.379156 4.343347 4.815203 4.348420 4.348444 23 H 5.658893 3.506628 4.072631 2.919537 2.919596 11 12 13 14 15 11 H 0.000000 12 H 1.769667 0.000000 13 H 2.922699 2.318541 0.000000 14 H 2.333547 2.922692 1.769668 0.000000 15 C 3.369782 3.976440 3.492995 2.778684 0.000000 16 H 4.460517 4.972768 4.361225 3.761813 1.106805 17 C 2.778694 3.493002 3.976452 3.369822 1.557480 18 H 3.761839 4.361228 4.972760 4.460551 2.249317 19 O 3.479828 4.566542 3.935025 2.589522 1.443802 20 O 2.589580 3.935066 4.566620 3.479943 2.385631 21 C 2.842255 4.345823 4.345863 2.842321 2.353627 22 H 3.824175 5.406618 5.406649 3.824223 3.157592 23 H 2.276747 3.887365 3.887435 2.276865 2.944366 16 17 18 19 20 16 H 0.000000 17 C 2.249316 0.000000 18 H 2.461929 1.106806 0.000000 19 O 2.020164 2.385633 3.127666 0.000000 20 O 3.127629 1.443800 2.020159 2.315715 0.000000 21 C 3.117719 2.353622 3.117738 1.438573 1.438572 22 H 3.666358 3.157596 3.666396 2.054589 2.054587 23 H 3.879986 2.944348 3.879983 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859760 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): 1.9949375 1.1847313 1.0819886 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 389.1690428671 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671521784 A.U. after 4 cycles NFock= 3 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001727 -0.000001353 -0.000000341 2 1 -0.000000178 0.000001268 -0.000000018 3 6 0.000008675 -0.000007922 -0.000000794 4 1 -0.000008878 0.000007601 0.000005144 5 6 0.000010386 0.000009865 -0.000001531 6 1 -0.000010949 -0.000009309 0.000006253 7 6 -0.000001705 0.000001394 -0.000000252 8 1 -0.000000203 -0.000001415 0.000000017 9 6 -0.000004668 -0.000000659 0.000000479 10 6 -0.000004851 0.000000250 0.000000516 11 1 0.000000198 0.000000105 -0.000000292 12 1 -0.000000908 0.000000252 -0.000000309 13 1 -0.000000860 -0.000000238 -0.000000237 14 1 0.000000088 -0.000000122 -0.000000241 15 6 0.000000164 0.000000473 -0.000004264 16 1 0.000000236 -0.000000033 -0.000000089 17 6 0.000000123 -0.000000548 -0.000004138 18 1 0.000000196 0.000000012 -0.000000082 19 8 -0.000005232 -0.000003187 -0.000013619 20 8 -0.000005030 0.000003322 -0.000012693 21 6 0.000019139 0.000000194 0.000020062 22 1 0.000000603 0.000000007 0.000005321 23 1 0.000005382 0.000000042 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020062 RMS 0.000005518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000458521 Magnitude of analytic gradient = 0.0000458356 Magnitude of difference = 0.0000000363 Angle between gradients (degrees)= 0.0405 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904215884 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815431 -1.302468 -0.018944 2 1 0 0.840669 -2.409260 -0.029873 3 6 0 2.034189 -0.671565 -0.667142 4 1 0 2.808570 -1.309135 -1.062396 5 6 0 2.034338 0.670477 -0.667793 6 1 0 2.808865 1.307494 -1.063668 7 6 0 0.815726 1.302282 -0.020197 8 1 0 0.841218 2.409057 -0.032196 9 6 0 0.737835 -0.771458 1.435941 10 6 0 0.738021 0.772694 1.435200 11 1 0 -0.173816 -1.165812 1.919617 12 1 0 1.593205 -1.158476 2.016010 13 1 0 1.593491 1.160064 2.014886 14 1 0 -0.173531 1.167733 1.918504 15 6 0 -0.407187 0.778399 -0.822828 16 1 0 -0.460294 1.230159 -1.831842 17 6 0 -0.407348 -0.779081 -0.822105 18 1 0 -0.460510 -1.231769 -1.830700 19 8 0 -1.655658 1.157933 -0.204896 20 8 0 -1.655923 -1.157781 -0.203876 21 6 0 -2.267313 0.000408 0.391346 22 1 0 -3.326289 0.000397 0.095836 23 1 0 -2.077438 0.000865 1.473906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202313 0.000000 4 H 2.249765 2.479720 1.078141 0.000000 5 C 2.408164 3.364010 1.342043 2.161947 0.000000 6 H 3.446322 4.330910 2.161951 2.616630 1.078147 7 C 2.604751 3.711638 2.408166 3.446318 1.517752 8 H 3.711639 4.818317 3.364011 4.330905 2.202312 9 C 1.550704 2.200360 2.472544 3.289185 2.861083 10 C 2.535118 3.504540 2.861080 3.854760 2.472542 11 H 2.180666 2.525045 3.436698 4.219902 3.865565 12 H 2.183278 2.513246 2.762400 3.313064 3.277570 13 H 3.287234 4.181848 3.277553 4.128320 2.762392 14 H 3.291450 4.197577 3.865568 4.890150 3.436696 15 C 2.543823 3.513843 2.843757 3.841391 2.448821 16 H 3.365750 4.264384 3.345972 4.210171 2.809171 17 C 1.553766 2.200605 2.448811 3.268154 2.843741 18 H 2.217089 2.514464 2.809131 3.359042 3.345916 19 O 3.492052 4.357424 4.144358 5.172143 3.750727 20 O 2.482483 2.798115 3.750726 4.548809 4.144366 21 C 3.371815 3.955184 4.480498 5.439932 4.480510 22 H 4.343325 4.815162 5.456042 6.379097 5.456047 23 H 3.506560 4.072518 4.684199 5.658799 4.684224 6 7 8 9 10 6 H 0.000000 7 C 2.249769 0.000000 8 H 2.479720 1.107133 0.000000 9 C 3.854770 2.535114 3.504538 0.000000 10 C 3.289187 1.550704 2.200361 1.544151 0.000000 11 H 4.890156 3.291438 4.197566 1.104792 2.196341 12 H 4.128347 3.287239 4.181856 1.103595 2.190456 13 H 3.313060 2.183279 2.513254 2.190456 1.103595 14 H 4.219902 2.180664 2.525041 2.196341 1.104792 15 C 3.268171 1.553766 2.200605 2.969035 2.531842 16 H 3.359089 2.217090 2.514451 4.015020 3.509814 17 C 3.841377 2.543824 3.513844 2.531852 2.969057 18 H 4.210108 3.365726 4.264355 3.509823 4.015028 19 O 4.548827 2.482477 2.798129 3.484781 2.927118 20 O 5.172152 3.492091 4.357468 2.927170 3.484863 21 C 5.439957 3.371851 3.955243 3.273816 3.273849 22 H 6.379112 4.343347 4.815200 4.348418 4.348442 23 H 5.658844 3.506627 4.072626 2.919534 2.919593 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.922696 2.318540 0.000000 14 H 2.333546 2.922689 1.769665 0.000000 15 C 3.369782 3.976438 3.492994 2.778683 0.000000 16 H 4.460515 4.972766 4.361223 3.761812 1.106804 17 C 2.778693 3.493000 3.976450 3.369821 1.557480 18 H 3.761837 4.361226 4.972757 4.460549 2.249316 19 O 3.479828 4.566540 3.935023 2.589523 1.443802 20 O 2.589581 3.935064 4.566618 3.479943 2.385631 21 C 2.842255 4.345819 4.345859 2.842320 2.353627 22 H 3.824174 5.406614 5.406645 3.824222 3.157592 23 H 2.276745 3.887360 3.887431 2.276864 2.944365 16 17 18 19 20 16 H 0.000000 17 C 2.249315 0.000000 18 H 2.461928 1.106805 0.000000 19 O 2.020164 2.385633 3.127665 0.000000 20 O 3.127628 1.443800 2.020159 2.315714 0.000000 21 C 3.117719 2.353622 3.117737 1.438573 1.438572 22 H 3.666358 3.157597 3.666397 2.054589 2.054587 23 H 3.879985 2.944347 3.879982 2.082086 2.082088 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099085 1.859759 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): 1.9949385 1.1847319 1.0819893 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 389.1693259045 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_Dioxole_Exo_TS_IRC_PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671521930 A.U. after 5 cycles NFock= 4 Conv=0.34D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002762 0.000001450 0.000000100 2 1 -0.000000172 -0.000001404 -0.000000009 3 6 -0.000010727 0.000009913 0.000009168 4 1 0.000011246 -0.000009375 -0.000005151 5 6 -0.000008948 -0.000007857 0.000008375 6 1 0.000009060 0.000007557 -0.000004014 7 6 -0.000002724 -0.000001402 0.000000193 8 1 -0.000000193 0.000001246 0.000000024 9 6 -0.000004496 0.000000108 -0.000000662 10 6 -0.000004680 -0.000000500 -0.000000598 11 1 -0.000000720 -0.000000286 0.000000165 12 1 -0.000000020 -0.000000137 0.000000299 13 1 0.000000003 0.000000140 0.000000355 14 1 -0.000000805 0.000000258 0.000000205 15 6 0.000000277 0.000000126 -0.000003841 16 1 0.000000218 0.000000171 -0.000000535 17 6 0.000000233 -0.000000197 -0.000003720 18 1 0.000000179 -0.000000193 -0.000000529 19 8 -0.000005133 -0.000003187 -0.000013623 20 8 -0.000004929 0.000003329 -0.000012691 21 6 0.000019194 0.000000192 0.000020103 22 1 0.000000525 0.000000005 0.000005292 23 1 0.000005373 0.000000042 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020103 RMS 0.000005713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000474594 Magnitude of analytic gradient = 0.0000474560 Magnitude of difference = 0.0000001312 Angle between gradients (degrees)= 0.1584 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 71 Maximum DWI gradient std dev = 0.904278256 at pt 445 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Feb 20 16:01:46 2018. Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1